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Ec/output/cyclopentadiene.nofci.out

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Master : irene5816
Slaves : irene5820,irene5824,irene5818,irene5817,irene5823,irene5822,irene5819,irene5821,irene5825
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform cyclopentadiene
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 12/05/2021 12:32:32
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : cyclopentadiene
Task server running : tcp://10.131.13.17:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000274 s ] [ CPU TIME: 0.032666 s ] <<<<< ..
* mo_num 100
MO map initialized: 12753775
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016357 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.065154 s ] [ CPU TIME: 0.308258 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016609 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.071323 s ] [ CPU TIME: 1.090228 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016609 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.073572 s ] [ CPU TIME: 1.375905 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016609 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087709 s ] [ CPU TIME: 3.171622 s ] <<<<< ..
AO map initialized : 15487395
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016823 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.093483 s ] [ CPU TIME: 3.897365 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016823 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.094531 s ] [ CPU TIME: 4.031223 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016823 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.095623 s ] [ CPU TIME: 4.169731 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016937 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.102162 s ] [ CPU TIME: 4.953769 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016979 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.107481 s ] [ CPU TIME: 5.609953 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017006 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.114266 s ] [ CPU TIME: 6.412873 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.017006 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.115694 s ] [ CPU TIME: 6.595234 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017185 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.120443 s ] [ CPU TIME: 7.190772 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019661 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.197448 s ] [ CPU TIME: 13.098040 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019661 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.199974 s ] [ CPU TIME: 13.421552 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.205056 s ] [ CPU TIME: 14.069311 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019924 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.209147 s ] [ CPU TIME: 14.589505 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019939 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.213607 s ] [ CPU TIME: 15.156923 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
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0783 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 126.203941345215 MB
Number of AO integrals : 10511221
cpu time : 270.292864000000 s
wall time : 2.75796794891357 s ( x 98.0043528448090 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.174686 GB ] [ VIRT MEM : 8.963657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.847612 s ] [ CPU TIME: 273.529114 s ] <<<<< ..
Read mo_coef
Buffers : 34.28730 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.957809 GB ] [ VIRT MEM : 11.977966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.933614 s ] [ CPU TIME: 281.722196 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.957809 GB ] [ VIRT MEM : 11.977966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.934718 s ] [ CPU TIME: 281.866031 s ] <<<<< ..
39.04762 % in 2.70568680763245 s 142.138191223145 MB
Molecular integrals provided:
Size of MO map 210.954776763916 MB
Number of MO integrals: 9795425
cpu time : 392.963994000000 s
wall time : 4.45966506004333 s ( x 88.1151361614097 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.067356 GB ] [ VIRT MEM : 9.984085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.580429 s ] [ CPU TIME: 690.280740 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.067356 GB ] [ VIRT MEM : 9.984085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.595477 s ] [ CPU TIME: 690.281422 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.067356 GB ] [ VIRT MEM : 9.984085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.616505 s ] [ CPU TIME: 690.282241 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.067356 GB ] [ VIRT MEM : 9.984085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.617501 s ] [ CPU TIME: 690.282494 s ] <<<<< ..
* Dimension of the psi arrays 1310720
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.106472 GB ] [ VIRT MEM : 10.027058 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.644228 s ] [ CPU TIME: 690.307776 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.116283 GB ] [ VIRT MEM : 10.037804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.662724 s ] [ CPU TIME: 690.311297 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.116283 GB ] [ VIRT MEM : 10.037804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.663689 s ] [ CPU TIME: 690.311560 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.991226 GB ] [ VIRT MEM : 12.162094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.884095 s ] [ CPU TIME: 718.083711 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.991226 GB ] [ VIRT MEM : 12.162094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.885022 s ] [ CPU TIME: 718.178571 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.991226 GB ] [ VIRT MEM : 12.162094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.897789 s ] [ CPU TIME: 719.443554 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.999466 GB ] [ VIRT MEM : 12.222202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.990614 s ] [ CPU TIME: 731.069548 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.999466 GB ] [ VIRT MEM : 12.222202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.091023 s ] [ CPU TIME: 743.852422 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.999466 GB ] [ VIRT MEM : 12.222202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.146756 s ] [ CPU TIME: 750.932108 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.999466 GB ] [ VIRT MEM : 12.222202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.178935 s ] [ CPU TIME: 755.049058 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.999619 GB ] [ VIRT MEM : 12.222202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.179998 s ] [ CPU TIME: 755.184975 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.999619 GB ] [ VIRT MEM : 12.222202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.180248 s ] [ CPU TIME: 755.218802 s ] <<<<< ..
* Nuclear repulsion energy 156.8900159770432
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.999619 GB ] [ VIRT MEM : 12.222202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.181325 s ] [ CPU TIME: 755.354207 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.072952 GB ] [ VIRT MEM : 12.302307 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.222356 s ] [ CPU TIME: 760.586639 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.073135 GB ] [ VIRT MEM : 12.302441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.300129 s ] [ CPU TIME: 770.454495 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.073135 GB ] [ VIRT MEM : 12.345413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.310900 s ] [ CPU TIME: 771.821666 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 2.073135 GB ] [ VIRT MEM : 12.345413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.455079 s ] [ CPU TIME: 790.133753 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.073135 GB ] [ VIRT MEM : 12.345413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.456689 s ] [ CPU TIME: 790.339217 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.073135 GB ] [ VIRT MEM : 12.345413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.485067 s ] [ CPU TIME: 793.943359 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.073135 GB ] [ VIRT MEM : 12.345413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.491922 s ] [ CPU TIME: 794.317748 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.073135 GB ] [ VIRT MEM : 12.345413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.492691 s ] [ CPU TIME: 794.318007 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 2.073135 GB ] [ VIRT MEM : 12.345413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.493501 s ] [ CPU TIME: 794.318393 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 2.073135 GB ] [ VIRT MEM : 12.345413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.494229 s ] [ CPU TIME: 794.318647 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 2.073135 GB ] [ VIRT MEM : 12.345413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.499951 s ] [ CPU TIME: 794.318887 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.098038 GB ] [ VIRT MEM : 12.368896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.518448 s ] [ CPU TIME: 796.624065 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.098038 GB ] [ VIRT MEM : 12.368896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.525691 s ] [ CPU TIME: 797.544291 s ] <<<<< ..
* Energy of state 1 -192.8060210582399
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.098251 GB ] [ VIRT MEM : 12.369083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.726087 s ] [ CPU TIME: 823.005208 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 2.098251 GB ] [ VIRT MEM : 12.369083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.811598 s ] [ CPU TIME: 833.869293 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.098251 GB ] [ VIRT MEM : 12.369087 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.816193 s ] [ CPU TIME: 834.452917 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 2.098251 GB ] [ VIRT MEM : 12.369087 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.819961 s ] [ CPU TIME: 834.931108 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 2.099468 GB ] [ VIRT MEM : 12.508759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.820595 s ] [ CPU TIME: 835.013245 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 2.099693 GB ] [ VIRT MEM : 12.573315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.823842 s ] [ CPU TIME: 835.425852 s ] <<<<< ..
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8060210582399
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* 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 virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 2.101349 GB ] [ VIRT MEM : 12.627037 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.919412 s ] [ CPU TIME: 845.861720 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.101498 GB ] [ VIRT MEM : 12.627037 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.098973 s ] [ CPU TIME: 867.703085 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.101498 GB ] [ VIRT MEM : 12.627037 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.099649 s ] [ CPU TIME: 867.703341 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.101498 GB ] [ VIRT MEM : 12.627037 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.100450 s ] [ CPU TIME: 867.703598 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.101498 GB ] [ VIRT MEM : 12.627037 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.112265 s ] [ CPU TIME: 867.703835 s ] <<<<< ..
Overlap of perturbed states:
0.479841153352696
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.3779190438521269E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.80602106
# PT2 -0.90352870 0.00000000
# rPT2 -0.61055790 0.00000000
#
# E+PT2 -193.70954976 0.00000000
# E+rPT2 -193.41657895 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -192.806021058240
Variance = 2.08803285376132 +/- 0.000000000000000E+000
PT norm = 0.692705675848478 +/- 0.000000000000000E+000
PT2 = -0.903528701543190 +/- 0.000000000000000E+000
rPT2 = -0.610557896363522 +/- 0.000000000000000E+000
E+PT2 = -193.709549759783 +/- 0.000000000000000E+000
E+rPT2 = -193.416578954603 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.102028 GB ] [ VIRT MEM : 12.627037 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.434961 s ] [ CPU TIME: 868.033733 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 = 156.890015977043
Ven = -762.854570839094
Vee = 220.355238214429
Vecp = 0.000000000000000E+000
T = 192.803295589382
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.111374 GB ] [ VIRT MEM : 12.650520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.504773 s ] [ CPU TIME: 876.803235 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.111378 GB ] [ VIRT MEM : 12.650520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.509762 s ] [ CPU TIME: 877.435816 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.111378 GB ] [ VIRT MEM : 12.650520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.514939 s ] [ CPU TIME: 878.084982 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 2.111385 GB ] [ VIRT MEM : 12.650520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.546494 s ] [ CPU TIME: 882.074219 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.112038 GB ] [ VIRT MEM : 12.650520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.598060 s ] [ CPU TIME: 888.660819 s ] <<<<< ..
* Energy of state 1 -192.8417258127453
* S^2 of state 1 0.5561366815757787E-01
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.112278 GB ] [ VIRT MEM : 12.650520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.756907 s ] [ CPU TIME: 908.850113 s ] <<<<< ..
* Number of generators 5
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
.. >>>>> [ RES MEM : 2.112278 GB ] [ VIRT MEM : 12.650520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.757372 s ] [ CPU TIME: 908.914981 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8417258127453
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.373091972467067
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5338880407128154E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.84172581
# PT2 -0.81329088 0.00000000
# rPT2 -0.59230620 0.00000000
#
# E+PT2 -193.65501670 0.00000000
# E+rPT2 -193.43403201 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 5.561366815757787E-002
E = -192.841725812745
Variance = 2.02097367846421 +/- 0.000000000000000E+000
PT norm = 0.610812551006499 +/- 0.000000000000000E+000
PT2 = -0.813290882356728 +/- 0.000000000000000E+000
rPT2 = -0.592306195553287 +/- 0.000000000000000E+000
E+PT2 = -193.655016695102 +/- 0.000000000000000E+000
E+rPT2 = -193.434032008299 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.956675713105
Vee = 220.339799045645
Vecp = 0.000000000000000E+000
T = 192.885134877671
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6106 -194.00042042
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.177204 GB ] [ VIRT MEM : 12.718693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.550120 s ] [ CPU TIME: 988.553078 s ] <<<<< ..
* Energy of state 1 -192.8612909321263
* S^2 of state 1 0.6044079834459628E-01
Starting slaves
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.177284 GB ] [ VIRT MEM : 12.718693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.675277 s ] [ CPU TIME: 1004.453105 s ] <<<<< ..
* Number of generators 10
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 8
* Number of unique alpha determinants 8
.. >>>>> [ RES MEM : 2.177284 GB ] [ VIRT MEM : 12.718693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.676186 s ] [ CPU TIME: 1004.571900 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8612909321263
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.341577912707236
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8405034011958619E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.86129093
# PT2 -0.77443934 0.00000000
# rPT2 -0.57726005 0.00000000
#
# E+PT2 -193.63573027 0.00000000
# E+rPT2 -193.43855098 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 6.044079834459628E-002
E = -192.861290932126
Variance = 1.97789289904701 +/- 0.000000000000000E+000
PT norm = 0.584446672252684 +/- 0.000000000000000E+000
PT2 = -0.774439336446533 +/- 0.000000000000000E+000
rPT2 = -0.577260052592662 +/- 0.000000000000000E+000
E+PT2 = -193.635730268573 +/- 0.000000000000000E+000
E+rPT2 = -193.438550984719 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.983366685207
Vee = 220.320021112833
Vecp = 0.000000000000000E+000
T = 192.912038663204
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5923 -193.61192595
-0.6106 -193.82743460
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.178516 GB ] [ VIRT MEM : 12.718693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.410532 s ] [ CPU TIME: 1077.816259 s ] <<<<< ..
* Energy of state 1 -192.8739143818311
* S^2 of state 1 0.1003209988873342E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.178600 GB ] [ VIRT MEM : 12.718693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.229025 s ] [ CPU TIME: 1154.288279 s ] <<<<< ..
* Number of generators 20
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 13
* Number of unique alpha determinants 13
.. >>>>> [ RES MEM : 2.178600 GB ] [ VIRT MEM : 12.718693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.229893 s ] [ CPU TIME: 1154.402290 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8739143818311
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.321398456546301
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1035454908795886
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.87391438
# PT2 -0.75041054 0.00000000
# rPT2 -0.56789119 0.00000000
#
# E+PT2 -193.62432492 0.00000000
# E+rPT2 -193.44180557 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.003209988873342E-002
E = -192.873914381831
Variance = 1.95296311738726 +/- 0.000000000000000E+000
PT norm = 0.566920150061983 +/- 0.000000000000000E+000
PT2 = -0.750410537379854 +/- 0.000000000000000E+000
rPT2 = -0.567891186539735 +/- 0.000000000000000E+000
E+PT2 = -193.624324919211 +/- 0.000000000000000E+000
E+rPT2 = -193.441805568371 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.002184410538
Vee = 220.308924905684
Vecp = 0.000000000000000E+000
T = 192.929329145980
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5773 -193.63908124
-0.5923 -193.62154634
-0.6106 -193.77245700
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.181576 GB ] [ VIRT MEM : 12.718693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.276740 s ] [ CPU TIME: 1256.046726 s ] <<<<< ..
* Energy of state 1 -192.8862935516790
* S^2 of state 1 0.1057498374677902E-01
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.181629 GB ] [ VIRT MEM : 12.718693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.706357 s ] [ CPU TIME: 1286.935799 s ] <<<<< ..
* Number of generators 40
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 20
* Number of unique alpha determinants 20
.. >>>>> [ RES MEM : 2.181629 GB ] [ VIRT MEM : 12.718693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.707119 s ] [ CPU TIME: 1287.038997 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8862935516790
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.305642423004692
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1226319364450299
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.88629355
# PT2 -0.72836824 0.00000000
# rPT2 -0.55786196 0.00000000
#
# E+PT2 -193.61466179 0.00000000
# E+rPT2 -193.44415551 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.057498374677902E-002
E = -192.886293551679
Variance = 1.92430949647949 +/- 0.000000000000000E+000
PT norm = 0.552849367372969 +/- 0.000000000000000E+000
PT2 = -0.728368239429576 +/- 0.000000000000000E+000
rPT2 = -0.557861958677302 +/- 0.000000000000000E+000
E+PT2 = -193.614661791109 +/- 0.000000000000000E+000
E+rPT2 = -193.444155510356 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.005231719974
Vee = 220.289519764848
Vecp = 0.000000000000000E+000
T = 192.939402426404
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5679 -193.57486779
-0.5773 -193.60515275
-0.5923 -193.61116031
-0.6106 -193.72848557
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.183830 GB ] [ VIRT MEM : 12.718834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.632344 s ] [ CPU TIME: 1381.412444 s ] <<<<< ..
* Energy of state 1 -192.9036014701752
* S^2 of state 1 0.1947856530745795E-01
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.183861 GB ] [ VIRT MEM : 12.718834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.066913 s ] [ CPU TIME: 1433.600021 s ] <<<<< ..
* Number of generators 80
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 35
* Number of unique alpha determinants 35
.. >>>>> [ RES MEM : 2.183861 GB ] [ VIRT MEM : 12.718834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.067526 s ] [ CPU TIME: 1433.660378 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9036014701752
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.287171745353071
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1491840926913243
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.90360147
# PT2 -0.69945376 0.00000000
# rPT2 -0.54340360 0.00000000
#
# E+PT2 -193.60305523 0.00000000
# E+rPT2 -193.44700507 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.947856530745795E-002
E = -192.903601470175
Variance = 1.88275918057844 +/- 0.000000000000000E+000
PT norm = 0.535884078279128 +/- 0.000000000000000E+000
PT2 = -0.699453760122902 +/- 0.000000000000000E+000
rPT2 = -0.543403599906586 +/- 0.000000000000000E+000
E+PT2 = -193.603055230298 +/- 0.000000000000000E+000
E+rPT2 = -193.447005070082 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.005166159145
Vee = 220.260897756354
Vecp = 0.000000000000000E+000
T = 192.950650955574
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5579 -193.55410305
-0.5679 -193.56186322
-0.5773 -193.58052254
-0.5923 -193.59358361
-0.6106 -193.68322439
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.192284 GB ] [ VIRT MEM : 12.722862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.062358 s ] [ CPU TIME: 1539.826719 s ] <<<<< ..
* Energy of state 1 -192.9269074807492
* S^2 of state 1 0.3767025620360067E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.192284 GB ] [ VIRT MEM : 12.722862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.600554 s ] [ CPU TIME: 1606.855010 s ] <<<<< ..
* Number of generators 160
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 64
* Number of unique alpha determinants 64
.. >>>>> [ RES MEM : 2.192284 GB ] [ VIRT MEM : 12.722862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.601098 s ] [ CPU TIME: 1606.926925 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9269074807492
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.262866079808197
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1848402153131226
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.92690748
# PT2 -0.66045496 0.00000000
# rPT2 -0.52298100 0.00000000
#
# E+PT2 -193.58736244 0.00000000
# E+rPT2 -193.44988848 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 3.767025620360067E-002
E = -192.926907480749
Variance = 1.82652571607775 +/- 0.000000000000000E+000
PT norm = 0.512704671139436 +/- 0.000000000000000E+000
PT2 = -0.660454961872945 +/- 0.000000000000000E+000
rPT2 = -0.522980997298822 +/- 0.000000000000000E+000
E+PT2 = -193.587362442622 +/- 0.000000000000000E+000
E+rPT2 = -193.449888478048 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.004352363091
Vee = 220.223387225295
Vecp = 0.000000000000000E+000
T = 192.964041680004
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5434 -193.52372665
-0.5579 -193.53517316
-0.5679 -193.54353798
-0.5773 -193.55696948
-0.5923 -193.57084738
-0.6106 -193.63662620
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.203823 GB ] [ VIRT MEM : 12.726810 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.087125 s ] [ CPU TIME: 1778.678428 s ] <<<<< ..
* Energy of state 1 -192.9579404599627
* S^2 of state 1 0.4091258994867412E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.203976 GB ] [ VIRT MEM : 12.726810 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.578692 s ] [ CPU TIME: 1831.884301 s ] <<<<< ..
* Number of generators 320
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 121
* Number of unique alpha determinants 120
.. >>>>> [ RES MEM : 2.203995 GB ] [ VIRT MEM : 12.726810 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.579339 s ] [ CPU TIME: 1831.969470 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9579404599627
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.234733720158113
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2317923755719692
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.95794046
# PT2 -0.61227198 0.00000000
# rPT2 -0.49587370 0.00000000
#
# E+PT2 -193.57021244 0.00000000
# E+rPT2 -193.45381416 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 4.091258994867412E-002
E = -192.957940459963
Variance = 1.75155410423704 +/- 0.000000000000000E+000
PT norm = 0.484493261210218 +/- 0.000000000000000E+000
PT2 = -0.612271978362203 +/- 0.000000000000000E+000
rPT2 = -0.495873700026431 +/- 0.000000000000000E+000
E+PT2 = -193.570212438325 +/- 0.000000000000000E+000
E+rPT2 = -193.453814159989 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.000494015979
Vee = 220.171633558799
Vecp = 0.000000000000000E+000
T = 192.980904020174
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5230 -193.52562665
-0.5434 -193.52488165
-0.5579 -193.52986572
-0.5679 -193.53511011
-0.5773 -193.54369516
-0.5923 -193.55421232
-0.6106 -193.59934072
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.218525 GB ] [ VIRT MEM : 12.751736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.251373 s ] [ CPU TIME: 2037.170324 s ] <<<<< ..
* Energy of state 1 -192.9966395410673
* S^2 of state 1 0.3865964734380677E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.218525 GB ] [ VIRT MEM : 12.751736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.781261 s ] [ CPU TIME: 2093.542329 s ] <<<<< ..
* Number of generators 640
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 201
* Number of unique alpha determinants 201
.. >>>>> [ RES MEM : 2.218605 GB ] [ VIRT MEM : 12.751736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.782099 s ] [ CPU TIME: 2093.652731 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9966395410673
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.204212990560918
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2890843630105904
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.99663954
# PT2 -0.55768974 0.00000000
# rPT2 -0.46311553 0.00000000
#
# E+PT2 -193.55432928 0.00000000
# E+rPT2 -193.45975507 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 3.865964734380677E-002
E = -192.996639541067
Variance = 1.66242024626167 +/- 0.000000000000000E+000
PT norm = 0.451899314627626 +/- 0.000000000000000E+000
PT2 = -0.557689741578420 +/- 0.000000000000000E+000
rPT2 = -0.463115533505954 +/- 0.000000000000000E+000
E+PT2 = -193.554329282646 +/- 0.000000000000000E+000
E+rPT2 = -193.459755074573 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.998749748776
Vee = 220.110169093614
Vecp = 0.000000000000000E+000
T = 193.001925137051
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4959 -193.54374420
-0.5230 -193.53618239
-0.5434 -193.53278053
-0.5579 -193.53384417
-0.5679 -193.53621914
-0.5773 -193.54109865
-0.5923 -193.54778774
=========== ===================
* Number of unique alpha determinants 328
* Number of unique beta determinants 328
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.234566 GB ] [ VIRT MEM : 12.755825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.690322 s ] [ CPU TIME: 2312.991271 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 2.234566 GB ] [ VIRT MEM : 12.755825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.691313 s ] [ CPU TIME: 2313.120124 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.234566 GB ] [ VIRT MEM : 12.755825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.692079 s ] [ CPU TIME: 2313.217662 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.234566 GB ] [ VIRT MEM : 12.755825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.692980 s ] [ CPU TIME: 2313.331757 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.234566 GB ] [ VIRT MEM : 12.755825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.694216 s ] [ CPU TIME: 2313.490180 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.234715 GB ] [ VIRT MEM : 12.755825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.694479 s ] [ CPU TIME: 2313.524861 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1280
* Number of threads for diagonalization 128
* Memory(Gb) 0.3658119589090347E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -192.9966395411 0.038660 0.226E-01
1 -193.0433342062 0.041125 0.143E-03
2 -193.0436111719 0.040817 0.167E-05
3 -193.0436143920 0.040729 0.277E-07
4 -193.0436144462 0.040713 0.604E-09
5 -193.0436144473 0.040713 0.127E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.236076 GB ] [ VIRT MEM : 12.755825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.715408 s ] [ CPU TIME: 2316.191509 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.236076 GB ] [ VIRT MEM : 12.755825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.715678 s ] [ CPU TIME: 2316.227604 s ] <<<<< ..
* Energy of state 1 -193.0436144473409
* S^2 of state 1 0.4071270861787091E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.236553 GB ] [ VIRT MEM : 12.755825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.202917 s ] [ CPU TIME: 2347.286709 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 64
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.237076 GB ] [ VIRT MEM : 12.755825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.218729 s ] [ CPU TIME: 2349.310789 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.0436144473409
.. >>>>> [ RES MEM : 2.237122 GB ] [ VIRT MEM : 12.755825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.229976 s ] [ CPU TIME: 2350.745933 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 64
.. >>>>> [ RES MEM : 2.237122 GB ] [ VIRT MEM : 12.755825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.245245 s ] [ CPU TIME: 2352.702349 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.3415863066911697E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.538925 0.220E-03 1.555613 0.810E-03 0.171429 0.770E-04 1.5233
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.171430402092355
-------
.. >>>>> [ RES MEM : 2.260887 GB ] [ VIRT MEM : 12.769459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.239488 s ] [ CPU TIME: 2597.968340 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 64
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.260887 GB ] [ VIRT MEM : 12.769459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.259697 s ] [ CPU TIME: 2600.572605 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3575711393723063
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.04361445
# PT2 -0.49521199 0.00012496
# rPT2 -0.42274128 0.00010668
#
# E+PT2 -193.53882644 0.00012496
# E+rPT2 -193.46635573 0.00010668
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 4.071270861787091E-002
E = -193.043614447341
Variance = 1.55479859363225 +/- 7.773158863469485E-004
PT norm = 0.414041546336059 +/- 2.542643304058974E-005
PT2 = -0.495211988870659 +/- 1.249649971665263E-004
rPT2 = -0.422741281074944 +/- 1.066772698944125E-004
E+PT2 = -193.538826436212 +/- 1.249649971665263E-004
E+rPT2 = -193.466355728416 +/- 1.066772698944125E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.989854767997
Vee = 220.031247886961
Vecp = 0.000000000000000E+000
T = 193.024976456652
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4631 -193.53546831
-0.4959 -193.53881908
-0.5230 -193.53659740
-0.5434 -193.53467158
-0.5579 -193.53498287
-0.5679 -193.53626663
-0.5773 -193.53924611
=========== ===================
* Number of unique alpha determinants 562
* Number of unique beta determinants 561
.. >>>>> [ RES MEM : 2.261295 GB ] [ VIRT MEM : 12.769459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.583913 s ] [ CPU TIME: 2641.854050 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2560
* Number of threads for diagonalization 128
* Memory(Gb) 0.6679277867078781E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.0436144473 0.040713 0.248E-01
1 -193.0983637937 0.039261 0.190E-03
2 -193.0987506701 0.039300 0.353E-05
3 -193.0987575537 0.039239 0.768E-07
4 -193.0987577038 0.039218 0.176E-08
5 -193.0987577074 0.039217 0.441E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.263088 GB ] [ VIRT MEM : 12.769459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.661506 s ] [ CPU TIME: 2651.729580 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.263088 GB ] [ VIRT MEM : 12.769459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.661772 s ] [ CPU TIME: 2651.764677 s ] <<<<< ..
* Energy of state 1 -193.0987577073615
* S^2 of state 1 0.3921720752111843E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.263096 GB ] [ VIRT MEM : 12.769459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.051104 s ] [ CPU TIME: 2699.972378 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 85
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.263096 GB ] [ VIRT MEM : 12.769459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.064829 s ] [ CPU TIME: 2701.727172 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.0987577073615
.. >>>>> [ RES MEM : 2.263157 GB ] [ VIRT MEM : 12.769459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.076429 s ] [ CPU TIME: 2703.211272 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 85
.. >>>>> [ RES MEM : 2.263157 GB ] [ VIRT MEM : 12.769459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.089489 s ] [ CPU TIME: 2704.881989 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.5871288925409317E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.525426 0.332E-03 1.426530 0.285E-02 0.138084 0.374E-04 2.4588
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.138124459181193
-------
.. >>>>> [ RES MEM : 2.318916 GB ] [ VIRT MEM : 12.833244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.054465 s ] [ CPU TIME: 3055.087926 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 85
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.318916 GB ] [ VIRT MEM : 12.833244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.077043 s ] [ CPU TIME: 3057.997398 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4364866999917452
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.09875771
# PT2 -0.42675266 0.00015702
# rPT2 -0.37496133 0.00013796
#
# E+PT2 -193.52551036 0.00015702
# E+rPT2 -193.47371903 0.00013796
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 3.921720752111843E-002
E = -193.098757707361
Variance = 1.42639000886993 +/- 8.554856047258978E-004
PT norm = 0.371650991094054 +/- 5.830992794099209E-005
PT2 = -0.426752656364906 +/- 1.570172480817827E-004
rPT2 = -0.374961325997622 +/- 1.379614037947541E-004
E+PT2 = -193.525510363726 +/- 1.570172480817827E-004
E+rPT2 = -193.473719033359 +/- 1.379614037947541E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.986940019260
Vee = 219.947772942264
Vecp = 0.000000000000000E+000
T = 193.050393392591
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4227 -193.53150382
-0.4631 -193.53312806
-0.4959 -193.53544720
-0.5230 -193.53499531
-0.5434 -193.53415121
-0.5579 -193.53440388
-0.5679 -193.53525623
=========== ===================
* Number of unique alpha determinants 964
* Number of unique beta determinants 964
.. >>>>> [ RES MEM : 2.321171 GB ] [ VIRT MEM : 12.833244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.288595 s ] [ CPU TIME: 3085.039763 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5120
* Number of threads for diagonalization 128
* Memory(Gb) 0.1237516477704048E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.0987577074 0.039217 0.249E-01
1 -193.1590162546 0.040002 0.121E-02
2 -193.1597627963 0.038302 0.501E-04
3 -193.1598222772 0.038438 0.565E-06
4 -193.1598234339 0.038427 0.112E-07
5 -193.1598234580 0.038422 0.214E-09
6 -193.1598234585 0.038422 0.513E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.325596 GB ] [ VIRT MEM : 12.833244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.324850 s ] [ CPU TIME: 3089.675762 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.325596 GB ] [ VIRT MEM : 12.833244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.325319 s ] [ CPU TIME: 3089.736216 s ] <<<<< ..
* Energy of state 1 -193.1598234584997
* S^2 of state 1 0.3842189939020279E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.325626 GB ] [ VIRT MEM : 12.833244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.773150 s ] [ CPU TIME: 3133.703805 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.325626 GB ] [ VIRT MEM : 12.833244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.786218 s ] [ CPU TIME: 3135.375566 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.1598234584997
.. >>>>> [ RES MEM : 2.326252 GB ] [ VIRT MEM : 12.833244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.799302 s ] [ CPU TIME: 3137.050113 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.326252 GB ] [ VIRT MEM : 12.833244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.811241 s ] [ CPU TIME: 3138.576682 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.1078206017613411
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.517289 0.304E-03 1.282098 0.212E-02 0.107349 0.958E-04 4.3213
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.107391508718547
-------
.. >>>>> [ RES MEM : 2.437355 GB ] [ VIRT MEM : 12.946754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.640961 s ] [ CPU TIME: 3738.532867 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.437355 GB ] [ VIRT MEM : 12.946754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.652785 s ] [ CPU TIME: 3740.046417 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5213089813361961
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.15982346
# PT2 -0.35743010 0.00023153
# rPT2 -0.32276760 0.00020908
#
# E+PT2 -193.51725356 0.00023153
# E+rPT2 -193.48259106 0.00020908
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 3.842189939020279E-002
E = -193.159823458500
Variance = 1.28087149329773 +/- 1.015005502824361E-003
PT norm = 0.327706436797550 +/- 9.083049873894504E-005
PT2 = -0.357430104923947 +/- 2.315326022817542E-004
rPT2 = -0.322767604871342 +/- 2.090792646131804E-004
E+PT2 = -193.517253563424 +/- 2.315326022817542E-004
E+rPT2 = -193.482591063371 +/- 2.090792646131804E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.988119399353
Vee = 219.857813789724
Vecp = 0.000000000000000E+000
T = 193.080466174086
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3750 -193.53745597
-0.4227 -193.53491878
-0.4631 -193.53470587
-0.4959 -193.53564051
-0.5230 -193.53534085
-0.5434 -193.53477577
-0.5579 -193.53487329
=========== ===================
* Number of unique alpha determinants 1706
* Number of unique beta determinants 1706
.. >>>>> [ RES MEM : 2.438507 GB ] [ VIRT MEM : 12.946754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.864028 s ] [ CPU TIME: 3766.905283 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10240
* Number of threads for diagonalization 128
* Memory(Gb) 0.2344150468707085E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.1598234585 0.038422 0.229E-01
1 -193.2203743487 0.030897 0.327E-03
2 -193.2209180354 0.030367 0.670E-05
3 -193.2209307804 0.030297 0.157E-06
4 -193.2209310985 0.030286 0.388E-08
5 -193.2209311073 0.030286 0.111E-09
6 -193.2209311076 0.030286 0.347E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.446472 GB ] [ VIRT MEM : 12.956543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.037959 s ] [ CPU TIME: 3789.067129 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.444096 GB ] [ VIRT MEM : 12.951649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.038660 s ] [ CPU TIME: 3789.159956 s ] <<<<< ..
* Energy of state 1 -193.2209311075586
* S^2 of state 1 0.3028596829758111E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.444225 GB ] [ VIRT MEM : 12.951649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.600511 s ] [ CPU TIME: 3856.908505 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.444225 GB ] [ VIRT MEM : 12.951649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.614904 s ] [ CPU TIME: 3858.749443 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -193.2209311075586
.. >>>>> [ RES MEM : 2.438503 GB ] [ VIRT MEM : 12.942844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.628713 s ] [ CPU TIME: 3860.516697 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.434814 GB ] [ VIRT MEM : 12.938934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.640306 s ] [ CPU TIME: 3862.000707 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10606
* Number of fragmented tasks 366
* Number of threads for PT2 128
* Memory (Gb) 0.2061014503240585
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.514360 0.118E-02 1.137799 0.564E-02 0.081098 0.386E-03 4.1591
19 -193.514199 0.356E-03 1.134582 0.166E-02 0.081187 0.893E-04 5.3275
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.114701532812206E-002
-------
.. >>>>> [ RES MEM : 2.662853 GB ] [ VIRT MEM : 13.173809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.533707 s ] [ CPU TIME: 4596.461141 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.662853 GB ] [ VIRT MEM : 13.173809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.545287 s ] [ CPU TIME: 4597.942830 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6035362653603202
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.22093111
# PT2 -0.29303938 0.00033975
# rPT2 -0.27104490 0.00031425
#
# E+PT2 -193.51397049 0.00033975
# E+rPT2 -193.49197601 0.00031425
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 3.028596829758111E-002
E = -193.220931107559
Variance = 1.13337157729937 +/- 1.686384219553429E-003
PT norm = 0.284863151931102 +/- 1.378604371566117E-004
PT2 = -0.293039382893160 +/- 3.397549074703298E-004
rPT2 = -0.271044898370481 +/- 3.142541233092302E-004
E+PT2 = -193.513970490452 +/- 3.397549074703298E-004
E+rPT2 = -193.491976005929 +/- 3.142541233092302E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.980713449801
Vee = 219.763901123234
Vecp = 0.000000000000000E+000
T = 193.105865241965
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3228 -193.54115636
-0.3750 -193.53949354
-0.4227 -193.53749061
-0.4631 -193.53675943
-0.4959 -193.53696929
-0.5230 -193.53659403
-0.5434 -193.53608827
=========== ===================
* Number of unique alpha determinants 3035
* Number of unique beta determinants 3033
.. >>>>> [ RES MEM : 2.666470 GB ] [ VIRT MEM : 13.169899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.809458 s ] [ CPU TIME: 4631.560702 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20480
* Number of threads for diagonalization 128
* Memory(Gb) 0.4476059973239899E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.2209311076 0.030286 0.198E-01
1 -193.2790573847 0.023010 0.211E-03
2 -193.2795646416 0.022798 0.525E-05
3 -193.2795761827 0.022766 0.167E-06
4 -193.2795765389 0.022761 0.538E-08
5 -193.2795765509 0.022761 0.156E-09
6 -193.2795765513 0.022761 0.459E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.681496 GB ] [ VIRT MEM : 13.196285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.075593 s ] [ CPU TIME: 4665.506507 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.674252 GB ] [ VIRT MEM : 13.180645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.076966 s ] [ CPU TIME: 4665.684043 s ] <<<<< ..
* Energy of state 1 -193.2795765512886
* S^2 of state 1 0.2276122343991320E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.674603 GB ] [ VIRT MEM : 13.180645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.773533 s ] [ CPU TIME: 4719.689338 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.674603 GB ] [ VIRT MEM : 13.180645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.790325 s ] [ CPU TIME: 4721.839197 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -193.2795765512886
.. >>>>> [ RES MEM : 2.666172 GB ] [ VIRT MEM : 13.169724 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.805910 s ] [ CPU TIME: 4723.829807 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.662441 GB ] [ VIRT MEM : 13.165989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.818133 s ] [ CPU TIME: 4725.397727 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21416
* Number of fragmented tasks 468
* Number of threads for PT2 128
* Memory (Gb) 0.4025968298316002
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.515924 0.241E-03 0.992324 0.893E-03 0.060032 0.661E-04 5.8238
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.979445928152169E-002
-------
.. >>>>> [ RES MEM : 3.057808 GB ] [ VIRT MEM : 13.555367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.668466 s ] [ CPU TIME: 5585.966164 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.057808 GB ] [ VIRT MEM : 13.555367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.681707 s ] [ CPU TIME: 5587.660875 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6802840291290497
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.27957655
# PT2 -0.23472173 0.00034206
# rPT2 -0.22147854 0.00032276
#
# E+PT2 -193.51429828 0.00034206
# E+rPT2 -193.50105509 0.00032276
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 2.276122343991320E-002
E = -193.279576551289
Variance = 0.981811976698018 +/- 2.142489999783607E-003
PT norm = 0.244529056108925 +/- 1.338394155075740E-004
PT2 = -0.234721730872912 +/- 3.420614080448223E-004
rPT2 = -0.221478541256047 +/- 3.227620271545105E-004
E+PT2 = -193.514298282161 +/- 3.420614080448223E-004
E+rPT2 = -193.501055092545 +/- 3.227620271545105E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.983547650108
Vee = 219.686221961839
Vecp = 0.000000000000000E+000
T = 193.127733159937
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2710 -193.54162339
-0.3228 -193.54141232
-0.3750 -193.54042414
-0.4227 -193.53899012
-0.4631 -193.53823987
-0.4959 -193.53816265
-0.5230 -193.53777182
=========== ===================
* Number of unique alpha determinants 5368
* Number of unique beta determinants 5364
.. >>>>> [ RES MEM : 3.060650 GB ] [ VIRT MEM : 13.555367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.989374 s ] [ CPU TIME: 5626.852266 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 40960
* Number of threads for diagonalization 128
* Memory(Gb) 0.8569288626313210E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.2795765513 0.022761 0.157E-01
1 -193.3303198992 0.015740 0.326E-03
2 -193.3309444360 0.015471 0.808E-05
3 -193.3309632485 0.015441 0.315E-06
4 -193.3309639550 0.015439 0.126E-07
5 -193.3309639855 0.015439 0.512E-09
6 -193.3309639868 0.015440 0.213E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.087673 GB ] [ VIRT MEM : 13.609089 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.383655 s ] [ CPU TIME: 5677.263391 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.073021 GB ] [ VIRT MEM : 13.576855 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.385924 s ] [ CPU TIME: 5677.555010 s ] <<<<< ..
* Energy of state 1 -193.3309639868164
* S^2 of state 1 0.1543950136172457E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.052025 GB ] [ VIRT MEM : 13.555367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.627788 s ] [ CPU TIME: 5776.437991 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.052025 GB ] [ VIRT MEM : 13.555367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.655250 s ] [ CPU TIME: 5779.952503 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -193.3309639868164
.. >>>>> [ RES MEM : 3.055508 GB ] [ VIRT MEM : 13.559101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.672696 s ] [ CPU TIME: 5782.184785 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.051773 GB ] [ VIRT MEM : 13.555367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.684801 s ] [ CPU TIME: 5783.734266 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 51702
* Number of fragmented tasks 9032
* Number of threads for PT2 128
* Memory (Gb) 0.7955875888466835
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.517257 0.181E-02 0.842096 0.921E-02 0.043654 0.429E-03 6.9714
15 -193.517303 0.702E-03 0.843120 0.431E-02 0.043657 0.126E-03 8.1891
19 -193.517233 0.597E-03 0.843524 0.363E-02 0.043619 0.114E-03 9.4437
22 -193.517126 0.522E-03 0.843602 0.315E-02 0.043573 0.102E-03 10.4616
26 -193.516845 0.414E-03 0.842020 0.259E-02 0.043521 0.796E-04 11.6086
29 -193.516955 0.395E-03 0.842439 0.244E-02 0.043552 0.772E-04 13.0133
32 -193.516991 0.355E-03 0.842315 0.221E-02 0.043570 0.694E-04 14.1231
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.358515748708263E-002
-------
.. >>>>> [ RES MEM : 3.695377 GB ] [ VIRT MEM : 14.185707 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.604068 s ] [ CPU TIME: 7672.417601 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.695377 GB ] [ VIRT MEM : 14.185707 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.620808 s ] [ CPU TIME: 7674.561283 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7456132675174986
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.33096399
# PT2 -0.18608650 0.00034897
# rPT2 -0.17831463 0.00033439
#
# E+PT2 -193.51705048 0.00034897
# E+rPT2 -193.50927861 0.00033439
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 1.543950136172457E-002
E = -193.330963986816
Variance = 0.842612233212443 +/- 2.158797199300451E-003
PT norm = 0.208770585780379 +/- 1.649506929228293E-004
PT2 = -0.186086496625222 +/- 3.489691111255724E-004
rPT2 = -0.178314625586772 +/- 3.343944752586152E-004
E+PT2 = -193.517050483442 +/- 3.489691111255724E-004
E+rPT2 = -193.509278612403 +/- 3.343944752586152E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.012227243787
Vee = 219.631765331240
Vecp = 0.000000000000000E+000
T = 193.159481948688
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2215 -193.54325083
-0.2710 -193.54247516
-0.3228 -193.54205677
-0.3750 -193.54126980
-0.4227 -193.54015146
-0.4631 -193.53945432
-0.4959 -193.53925158
=========== ===================
* Number of unique alpha determinants 10231
* Number of unique beta determinants 10228
.. >>>>> [ RES MEM : 3.701244 GB ] [ VIRT MEM : 14.185707 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.885504 s ] [ CPU TIME: 7708.388761 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 81920
* Number of threads for diagonalization 128
* Memory(Gb) 0.1685914993286133
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.3309639868 0.015440 0.109E-01
1 -193.3697124508 0.008858 0.297E-03
2 -193.3702740042 0.008630 0.769E-05
3 -193.3702931742 0.008602 0.334E-06
4 -193.3702940188 0.008599 0.175E-07
5 -193.3702940650 0.008599 0.100E-08
6 -193.3702940678 0.008599 0.758E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.769379 GB ] [ VIRT MEM : 14.293140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.931102 s ] [ CPU TIME: 7841.969338 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.740059 GB ] [ VIRT MEM : 14.228680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.935148 s ] [ CPU TIME: 7842.490124 s ] <<<<< ..
* Energy of state 1 -193.3702940677757
* S^2 of state 1 0.8599082539471220E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.699871 GB ] [ VIRT MEM : 14.185707 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.622842 s ] [ CPU TIME: 7949.377334 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.699871 GB ] [ VIRT MEM : 14.185707 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.648162 s ] [ CPU TIME: 7952.616879 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -193.3702940677757
.. >>>>> [ RES MEM : 3.713959 GB ] [ VIRT MEM : 14.199230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.674590 s ] [ CPU TIME: 7955.998802 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.713959 GB ] [ VIRT MEM : 14.199230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.686376 s ] [ CPU TIME: 7957.507706 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 110494
* Number of fragmented tasks 12352
* Number of threads for PT2 128
* Memory (Gb) 1.581569106876850
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.520836 0.552E-03 0.727817 0.218E-02 0.032841 0.929E-04 7.7594
5 -193.519067 0.125E-02 0.719067 0.613E-02 0.032484 0.261E-03 8.8677
6 -193.519200 0.101E-02 0.719538 0.496E-02 0.032526 0.215E-03 10.4760
7 -193.519334 0.864E-03 0.719735 0.433E-02 0.032580 0.183E-03 11.8489
8 -193.518837 0.904E-03 0.716925 0.473E-02 0.032493 0.182E-03 13.3864
9 -193.519889 0.140E-02 0.721761 0.666E-02 0.032727 0.309E-03 14.7301
11 -193.520084 0.128E-02 0.721397 0.602E-02 0.032821 0.288E-03 15.8181
12 -193.520193 0.117E-02 0.722611 0.562E-02 0.032820 0.262E-03 17.0199
13 -193.520340 0.109E-02 0.723823 0.530E-02 0.032829 0.241E-03 18.1893
14 -193.520580 0.999E-03 0.725220 0.510E-02 0.032869 0.213E-03 19.2893
17 -193.521096 0.866E-03 0.727505 0.454E-02 0.032979 0.177E-03 21.0931
18 -193.521102 0.816E-03 0.727947 0.430E-02 0.032964 0.167E-03 22.4910
19 -193.520802 0.709E-03 0.726533 0.374E-02 0.032900 0.147E-03 23.6626
20 -193.520767 0.673E-03 0.726787 0.356E-02 0.032872 0.142E-03 24.7983
23 -193.520731 0.600E-03 0.727107 0.321E-02 0.032848 0.128E-03 26.6558
25 -193.520720 0.556E-03 0.727255 0.306E-02 0.032841 0.118E-03 28.4626
27 -193.520714 0.522E-03 0.727501 0.286E-02 0.032826 0.111E-03 30.3493
28 -193.520725 0.532E-03 0.727924 0.292E-02 0.032813 0.113E-03 31.4793
29 -193.520611 0.526E-03 0.727470 0.286E-02 0.032785 0.112E-03 32.6591
30 -193.520705 0.517E-03 0.728053 0.282E-02 0.032803 0.110E-03 33.7066
32 -193.520942 0.496E-03 0.729339 0.271E-02 0.032845 0.104E-03 35.1812
34 -193.521054 0.474E-03 0.729956 0.262E-02 0.032867 0.974E-04 37.0594
36 -193.520925 0.471E-03 0.729156 0.262E-02 0.032846 0.952E-04 38.6214
39 -193.520845 0.449E-03 0.728883 0.250E-02 0.032827 0.886E-04 39.8852
41 -193.520822 0.428E-03 0.728635 0.239E-02 0.032827 0.855E-04 41.7702
42 -193.520817 0.418E-03 0.728497 0.233E-02 0.032830 0.835E-04 42.9109
44 -193.520668 0.383E-03 0.727854 0.224E-02 0.032793 0.738E-04 44.2714
47 -193.520639 0.351E-03 0.727737 0.208E-02 0.032786 0.666E-04 46.0669
49 -193.520585 0.336E-03 0.727373 0.196E-02 0.032780 0.652E-04 47.2418
51 -193.520660 0.306E-03 0.727950 0.181E-02 0.032787 0.589E-04 48.8119
54 -193.520695 0.291E-03 0.727858 0.172E-02 0.032805 0.565E-04 50.3087
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.280465046382181E-002
-------
.. >>>>> [ RES MEM : 4.897251 GB ] [ VIRT MEM : 15.397320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.171137 s ] [ CPU TIME: 14503.262680 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.897251 GB ] [ VIRT MEM : 15.397320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.189508 s ] [ CPU TIME: 14505.614607 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7941978179553575
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.37029407
# PT2 -0.15040280 0.00028520
# rPT2 -0.14562560 0.00027615
#
# E+PT2 -193.52069686 0.00028520
# E+rPT2 -193.51591967 0.00027615
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 8.599082539471220E-003
E = -193.370294067776
Variance = 0.727860467529728 +/- 1.689359656014087E-003
PT norm = 0.181120541253116 +/- 1.531650784776439E-004
PT2 = -0.150402796635830 +/- 2.852047010452583E-004
rPT2 = -0.145625599737846 +/- 2.761458335002421E-004
E+PT2 = -193.520696864411 +/- 2.852047010452583E-004
E+rPT2 = -193.515919667514 +/- 2.761458335002421E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.008983150398
Vee = 219.568188572931
Vecp = 0.000000000000000E+000
T = 193.180484532648
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1783 -193.54550475
-0.2215 -193.54432736
-0.2710 -193.54344038
-0.3228 -193.54288405
-0.3750 -193.54215106
-0.4227 -193.54119436
-0.4631 -193.54054113
=========== ===================
* Number of unique alpha determinants 20228
* Number of unique beta determinants 20226
.. >>>>> [ RES MEM : 4.909199 GB ] [ VIRT MEM : 15.397320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.996371 s ] [ CPU TIME: 14599.554968 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 163840
* Number of threads for diagonalization 128
* Memory(Gb) 0.3358111865818501
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.3702940678 0.008599 0.667E-02
1 -193.3954507482 0.005108 0.173E-03
2 -193.3959264358 0.005120 0.915E-05
3 -193.3959508574 0.005107 0.882E-06
4 -193.3959528515 0.005092 0.692E-07
5 -193.3959530280 0.005092 0.619E-08
6 -193.3959530428 0.005092 0.372E-09
7 -193.3959530438 0.005092 0.221E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.982788 GB ] [ VIRT MEM : 15.550770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126.540226 s ] [ CPU TIME: 14990.205493 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.838749 GB ] [ VIRT MEM : 15.335915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126.555550 s ] [ CPU TIME: 14992.183377 s ] <<<<< ..
* Energy of state 1 -193.3959530438175
* S^2 of state 1 0.5092173064582932E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.836521 GB ] [ VIRT MEM : 15.335915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.243824 s ] [ CPU TIME: 15080.130708 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.836521 GB ] [ VIRT MEM : 15.335915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.282330 s ] [ CPU TIME: 15085.057864 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -193.3959530438175
.. >>>>> [ RES MEM : 4.862869 GB ] [ VIRT MEM : 15.357407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.327022 s ] [ CPU TIME: 15090.775732 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.862869 GB ] [ VIRT MEM : 15.357407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.339129 s ] [ CPU TIME: 15092.326587 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 217958
* Number of fragmented tasks 15045
* Number of threads for PT2 128
* Memory (Gb) 3.153532142937183
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.521918 0.179E-02 0.637149 0.113E-01 0.026159 0.285E-03 7.6341
34 -193.523487 0.411E-03 0.649063 0.251E-02 0.026352 0.765E-04 9.1973
42 -193.523367 0.358E-03 0.648377 0.222E-02 0.026330 0.658E-04 10.2946
52 -193.523411 0.271E-03 0.648918 0.173E-02 0.026329 0.493E-04 11.3825
62 -193.523310 0.243E-03 0.648084 0.153E-02 0.026320 0.447E-04 12.4953
71 -193.523389 0.228E-03 0.648546 0.143E-02 0.026335 0.421E-04 13.6366
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.629801961852537E-002
-------
.. >>>>> [ RES MEM : 6.399624 GB ] [ VIRT MEM : 17.064468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.244963 s ] [ CPU TIME: 16920.873754 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.399624 GB ] [ VIRT MEM : 17.064468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.267983 s ] [ CPU TIME: 16923.842614 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8257791735799749
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.39595304
# PT2 -0.12723776 0.00023157
# rPT2 -0.12397740 0.00022564
#
# E+PT2 -193.52319080 0.00023157
# E+rPT2 -193.51993044 0.00022564
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 5.092173064582932E-003
E = -193.395953043817
Variance = 0.647395704690602 +/- 1.449477110145973E-003
PT norm = 0.162166641509669 +/- 1.295985786232918E-004
PT2 = -0.127237756351031 +/- 2.315706820984934E-004
rPT2 = -0.123977396349576 +/- 2.256368790271739E-004
E+PT2 = -193.523190800169 +/- 2.315706820984934E-004
E+rPT2 = -193.519930440167 +/- 2.256368790271739E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.997242421676
Vee = 219.512917830104
Vecp = 0.000000000000000E+000
T = 193.198355570711
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1456 -193.54289979
-0.1783 -193.54439715
-0.2215 -193.54410946
-0.2710 -193.54355403
-0.3228 -193.54311504
-0.3750 -193.54251395
-0.4227 -193.54171913
=========== ===================
* Number of unique alpha determinants 38425
* Number of unique beta determinants 38431
.. >>>>> [ RES MEM : 4.690506 GB ] [ VIRT MEM : 15.138977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.712990 s ] [ CPU TIME: 17105.936578 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 327680
* Number of threads for diagonalization 128
* Memory(Gb) 0.6608497202396393
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.3959530438 0.005092 0.390E-02
1 -193.4111124344 0.004361 0.210E-03
2 -193.4115455784 0.004566 0.189E-04
3 -193.4115922469 0.004644 0.208E-05
4 -193.4115973610 0.004631 0.165E-06
5 -193.4115978136 0.004623 0.150E-07
6 -193.4115978511 0.004621 0.128E-08
7 -193.4115978545 0.004620 0.103E-09
8 -193.4115978547 0.004620 0.833E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.990105 GB ] [ VIRT MEM : 15.568676 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150.612394 s ] [ CPU TIME: 17803.200065 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.687447 GB ] [ VIRT MEM : 15.138977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150.638840 s ] [ CPU TIME: 17806.584762 s ] <<<<< ..
* Energy of state 1 -193.4115978547329
* S^2 of state 1 0.4620142238186587E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.680599 GB ] [ VIRT MEM : 15.138977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.919307 s ] [ CPU TIME: 17917.853744 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.688175 GB ] [ VIRT MEM : 15.138977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154.009558 s ] [ CPU TIME: 17929.405343 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -193.4115978547329
.. >>>>> [ RES MEM : 4.737389 GB ] [ VIRT MEM : 15.181953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154.111810 s ] [ CPU TIME: 17942.492873 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.737640 GB ] [ VIRT MEM : 15.181953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154.124523 s ] [ CPU TIME: 17944.120041 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 414472
* Number of fragmented tasks 16826
* Number of threads for PT2 128
* Memory (Gb) 6.297458215057850
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.525247 0.371E-02 0.600497 0.221E-01 0.022501 0.636E-03 8.2071
11 -193.525215 0.948E-03 0.597470 0.545E-02 0.022598 0.184E-03 9.4460
13 -193.524914 0.842E-03 0.596505 0.480E-02 0.022522 0.163E-03 10.7561
16 -193.524807 0.686E-03 0.595327 0.409E-02 0.022522 0.127E-03 11.7766
19 -193.524978 0.563E-03 0.596292 0.346E-02 0.022552 0.988E-04 12.8719
22 -193.525046 0.523E-03 0.596494 0.323E-02 0.022568 0.900E-04 14.6923
27 -193.524941 0.440E-03 0.595284 0.274E-02 0.022578 0.743E-04 16.5104
29 -193.524964 0.409E-03 0.595644 0.256E-02 0.022575 0.691E-04 18.0489
34 -193.525049 0.391E-03 0.595667 0.236E-02 0.022610 0.703E-04 19.3805
36 -193.525035 0.364E-03 0.595705 0.213E-02 0.022602 0.680E-04 20.4348
40 -193.525184 0.386E-03 0.596900 0.236E-02 0.022617 0.681E-04 22.1537
47 -193.525168 0.355E-03 0.596948 0.210E-02 0.022610 0.669E-04 23.3873
48 -193.525168 0.348E-03 0.597062 0.206E-02 0.022607 0.656E-04 24.6578
55 -193.525305 0.314E-03 0.597601 0.180E-02 0.022643 0.615E-04 25.6633
61 -193.525315 0.287E-03 0.598153 0.167E-02 0.022625 0.559E-04 27.0687
69 -193.525390 0.264E-03 0.598990 0.156E-02 0.022627 0.512E-04 28.1868
77 -193.525410 0.247E-03 0.599157 0.150E-02 0.022630 0.466E-04 29.3917
82 -193.525391 0.237E-03 0.598931 0.143E-02 0.022631 0.451E-04 30.6930
90 -193.525495 0.238E-03 0.599544 0.144E-02 0.022649 0.449E-04 31.7461
97 -193.525483 0.230E-03 0.599154 0.140E-02 0.022657 0.423E-04 33.0254
105 -193.525452 0.213E-03 0.599070 0.129E-02 0.022649 0.400E-04 34.3162
110 -193.525440 0.202E-03 0.598899 0.123E-02 0.022651 0.382E-04 35.7443
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.265018228564024E-002
-------
.. >>>>> [ RES MEM : 5.193394 GB ] [ VIRT MEM : 15.703186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.021594 s ] [ CPU TIME: 22644.287963 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.193394 GB ] [ VIRT MEM : 15.703186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.041621 s ] [ CPU TIME: 22646.850458 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8442469563742551
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.41159785
# PT2 -0.11381819 0.00019373
# rPT2 -0.11129729 0.00018944
#
# E+PT2 -193.52541605 0.00019373
# E+rPT2 -193.52289514 0.00018944
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 4.620142238186587E-003
E = -193.411597854733
Variance = 0.598675660370402 +/- 1.191455491428095E-003
PT norm = 0.150499775035181 +/- 1.207918777734959E-004
PT2 = -0.113818190398700 +/- 1.937339430220217E-004
rPT2 = -0.111297286569992 +/- 1.894430239957745E-004
E+PT2 = -193.525416045132 +/- 1.937339430220217E-004
E+rPT2 = -193.522895141303 +/- 1.894430239957745E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.993367837991
Vee = 219.472263172526
Vecp = 0.000000000000000E+000
T = 193.219490833689
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1240 -193.54891725
-0.1456 -193.54513680
-0.1783 -193.54507834
-0.2215 -193.54458919
-0.2710 -193.54400767
-0.3228 -193.54355226
-0.3750 -193.54298587
=========== ===================
* Number of unique alpha determinants 65263
* Number of unique beta determinants 65269
.. >>>>> [ RES MEM : 4.979500 GB ] [ VIRT MEM : 15.363903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 193.962397 s ] [ CPU TIME: 22892.410588 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 655360
* Number of threads for diagonalization 128
* Memory(Gb) 1.260704986751080
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4115978547 0.004620 0.266E-02
1 -193.4223380635 0.005259 0.183E-03
2 -193.4226327908 0.005394 0.153E-04
3 -193.4226752922 0.005369 0.214E-05
4 -193.4226807546 0.005296 0.250E-06
5 -193.4226814397 0.005269 0.367E-07
6 -193.4226815367 0.005263 0.518E-08
7 -193.4226815511 0.005264 0.681E-09
8 -193.4226815529 0.005264 0.611E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.570156 GB ] [ VIRT MEM : 16.194386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 203.986189 s ] [ CPU TIME: 24156.852685 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.964874 GB ] [ VIRT MEM : 15.334999 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.034679 s ] [ CPU TIME: 24163.056970 s ] <<<<< ..
* Energy of state 1 -193.4226815528741
* S^2 of state 1 0.5263968620947785E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.935707 GB ] [ VIRT MEM : 15.308147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.694926 s ] [ CPU TIME: 24317.015832 s ] <<<<< ..
* Number of generators 655356
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.911438 GB ] [ VIRT MEM : 15.266914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.894456 s ] [ CPU TIME: 24342.555255 s ] <<<<< ..
* Number of selectors 655356
* pt2_n_tasks_max 66
* PT2 Energy denominator -193.4226815528741
.. >>>>> [ RES MEM : 4.986496 GB ] [ VIRT MEM : 15.332142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.070125 s ] [ CPU TIME: 24365.039801 s ] <<<<< ..
* Number of generators 655356
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.986496 GB ] [ VIRT MEM : 15.332142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.084132 s ] [ CPU TIME: 24366.833088 s ] <<<<< ..
* Number of selectors 655356
* pt2_n_tasks_max 66
* Number of tasks 821740
* Number of fragmented tasks 18110
* Number of threads for PT2 128
* Memory (Gb) 12.58537653878331
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.524242 0.846E-03 0.550863 0.229E-02 0.019555 0.236E-03 9.7164
4 -193.524242 0.581E-03 0.550124 0.180E-02 0.019584 0.161E-03 12.2561
5 -193.524790 0.763E-03 0.553745 0.427E-02 0.019662 0.148E-03 14.4280
6 -193.524691 0.623E-03 0.552679 0.361E-02 0.019677 0.120E-03 16.4677
7 -193.525209 0.752E-03 0.555676 0.435E-02 0.019760 0.133E-03 18.6957
8 -193.525208 0.649E-03 0.554882 0.386E-02 0.019786 0.119E-03 21.7204
9 -193.525173 0.571E-03 0.554472 0.341E-02 0.019785 0.105E-03 23.3284
10 -193.525414 0.560E-03 0.555614 0.326E-02 0.019833 0.106E-03 24.3801
12 -193.526033 0.742E-03 0.559748 0.475E-02 0.019926 0.123E-03 27.2844
13 -193.525887 0.698E-03 0.558675 0.450E-02 0.019907 0.114E-03 29.0782
14 -193.526222 0.701E-03 0.560236 0.442E-02 0.019980 0.117E-03 30.2184
15 -193.526275 0.654E-03 0.560449 0.412E-02 0.019996 0.110E-03 31.6120
16 -193.526081 0.621E-03 0.559233 0.399E-02 0.019964 0.100E-03 32.8402
19 -193.526478 0.571E-03 0.561604 0.362E-02 0.020031 0.943E-04 35.8224
20 -193.526386 0.549E-03 0.561087 0.347E-02 0.020010 0.919E-04 38.8887
23 -193.526258 0.553E-03 0.560251 0.326E-02 0.019988 0.101E-03 40.9873
25 -193.526112 0.528E-03 0.559508 0.306E-02 0.019957 0.987E-04 42.2637
27 -193.525874 0.516E-03 0.557793 0.307E-02 0.019922 0.945E-04 45.4900
29 -193.526062 0.482E-03 0.558550 0.285E-02 0.019968 0.892E-04 48.9615
30 -193.526107 0.468E-03 0.558616 0.275E-02 0.019982 0.873E-04 50.6165
32 -193.526116 0.443E-03 0.559084 0.266E-02 0.019971 0.816E-04 54.1585
34 -193.526029 0.431E-03 0.558497 0.262E-02 0.019960 0.777E-04 55.8049
37 -193.526111 0.427E-03 0.558483 0.251E-02 0.019989 0.799E-04 57.8836
41 -193.526339 0.435E-03 0.559506 0.246E-02 0.020037 0.838E-04 60.1477
42 -193.526362 0.425E-03 0.559766 0.241E-02 0.020036 0.818E-04 62.2073
44 -193.526458 0.417E-03 0.560338 0.234E-02 0.020051 0.809E-04 64.2207
47 -193.526419 0.434E-03 0.560623 0.243E-02 0.020027 0.849E-04 67.0203
49 -193.526471 0.421E-03 0.560908 0.235E-02 0.020036 0.824E-04 68.0467
50 -193.526466 0.394E-03 0.560744 0.224E-02 0.020040 0.758E-04 70.1807
52 -193.526425 0.381E-03 0.560630 0.215E-02 0.020029 0.742E-04 72.3029
55 -193.526456 0.379E-03 0.560774 0.214E-02 0.020035 0.735E-04 73.5552
56 -193.526448 0.373E-03 0.560788 0.210E-02 0.020032 0.722E-04 75.6559
59 -193.526359 0.360E-03 0.560295 0.203E-02 0.020014 0.699E-04 76.7511
63 -193.526370 0.356E-03 0.560301 0.202E-02 0.020019 0.687E-04 78.0342
65 -193.526359 0.345E-03 0.560295 0.196E-02 0.020014 0.667E-04 79.2440
68 -193.526440 0.346E-03 0.560472 0.193E-02 0.020038 0.681E-04 80.6950
71 -193.526612 0.338E-03 0.561438 0.188E-02 0.020068 0.658E-04 82.5725
74 -193.526635 0.325E-03 0.561519 0.181E-02 0.020074 0.634E-04 83.7933
75 -193.526652 0.321E-03 0.561540 0.179E-02 0.020079 0.628E-04 85.0019
78 -193.526516 0.316E-03 0.561037 0.173E-02 0.020046 0.626E-04 86.9007
80 -193.526504 0.310E-03 0.561022 0.170E-02 0.020042 0.614E-04 87.9196
83 -193.526429 0.310E-03 0.560454 0.170E-02 0.020034 0.616E-04 88.9955
85 -193.526468 0.304E-03 0.560559 0.166E-02 0.020045 0.607E-04 94.6248
95 -193.526412 0.298E-03 0.560013 0.164E-02 0.020042 0.578E-04 96.2370
98 -193.526511 0.290E-03 0.560660 0.160E-02 0.020056 0.563E-04 97.3724
103 -193.526467 0.288E-03 0.560344 0.161E-02 0.020050 0.556E-04 100.7238
109 -193.526502 0.270E-03 0.560420 0.152E-02 0.020060 0.520E-04 102.2940
114 -193.526470 0.262E-03 0.560254 0.147E-02 0.020054 0.502E-04 105.0184
120 -193.526469 0.253E-03 0.560198 0.143E-02 0.020054 0.483E-04 109.9474
126 -193.526541 0.243E-03 0.560640 0.138E-02 0.020065 0.462E-04 111.7365
128 -193.526554 0.241E-03 0.560762 0.136E-02 0.020066 0.458E-04 112.7662
135 -193.526597 0.229E-03 0.561110 0.131E-02 0.020069 0.433E-04 114.2787
137 -193.526603 0.228E-03 0.561165 0.130E-02 0.020070 0.430E-04 115.6941
143 -193.526528 0.218E-03 0.560727 0.125E-02 0.020056 0.412E-04 118.1451
148 -193.526472 0.218E-03 0.560409 0.125E-02 0.020046 0.410E-04 120.6119
151 -193.526493 0.219E-03 0.560481 0.126E-02 0.020051 0.409E-04 121.6355
154 -193.526493 0.215E-03 0.560495 0.124E-02 0.020051 0.402E-04 125.1156
160 -193.526435 0.215E-03 0.560184 0.125E-02 0.020039 0.397E-04 126.9576
167 -193.526540 0.206E-03 0.560823 0.120E-02 0.020056 0.381E-04 128.1426
168 -193.526555 0.206E-03 0.560898 0.119E-02 0.020059 0.380E-04 129.5104
172 -193.526551 0.203E-03 0.560858 0.118E-02 0.020059 0.374E-04 130.5134
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.007051473356834E-002
-------
.. >>>>> [ RES MEM : 3.732803 GB ] [ VIRT MEM : 14.162430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.285707 s ] [ CPU TIME: 41227.960507 s ] <<<<< ..
* Number of generators 655356
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.713272 GB ] [ VIRT MEM : 14.119686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.312796 s ] [ CPU TIME: 41231.428045 s ] <<<<< ..
* Number of selectors 655356
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8577548322898488
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.42268155
# PT2 -0.10392708 0.00019890
# rPT2 -0.10188225 0.00019499
#
# E+PT2 -193.52660863 0.00019890
# E+rPT2 -193.52456380 0.00019499
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 5.263968620947785E-003
E = -193.422681552874
Variance = 0.561157178989942 +/- 1.163110538493845E-003
PT norm = 0.141670444107331 +/- 1.292121157298838E-004
PT2 = -0.103927079647078 +/- 1.989042833866922E-004
rPT2 = -0.101882250438561 +/- 1.949907192824252E-004
E+PT2 = -193.526608632521 +/- 1.989042833866922E-004
E+rPT2 = -193.524563803313 +/- 1.949907192824252E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.995997532915
Vee = 219.442604613960
Vecp = 0.000000000000000E+000
T = 193.240695389037
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1113 -193.54262077
-0.1240 -193.54618252
-0.1456 -193.54497895
-0.1783 -193.54500599
-0.2215 -193.54463331
-0.2710 -193.54413599
-0.3228 -193.54372471
=========== ===================
* Number of unique alpha determinants 104752
* Number of unique beta determinants 104744
.. >>>>> [ RES MEM : 3.588886 GB ] [ VIRT MEM : 13.844814 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 348.055708 s ] [ CPU TIME: 41697.367619 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1310720
* Number of threads for diagonalization 128
* Memory(Gb) 2.385917399078608
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4226815529 0.005264 0.220E-02
1 -193.4319414573 0.005811 0.179E-03
2 -193.4321483698 0.005718 0.105E-04
3 -193.4321785060 0.005724 0.151E-05
4 -193.4321827568 0.005697 0.270E-06
5 -193.4321834660 0.005681 0.439E-07
6 -193.4321835796 0.005675 0.515E-08
7 -193.4321835931 0.005673 0.606E-09
8 -193.4321835947 0.005672 0.700E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.079865 GB ] [ VIRT MEM : 15.877815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 367.539785 s ] [ CPU TIME: 43917.520904 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.868893 GB ] [ VIRT MEM : 14.159054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 367.651977 s ] [ CPU TIME: 43931.865993 s ] <<<<< ..
* Energy of state 1 -193.4321835946554
* S^2 of state 1 0.5671986209188371E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.851761 GB ] [ VIRT MEM : 14.159054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 374.557889 s ] [ CPU TIME: 44064.889158 s ] <<<<< ..
* Number of generators 1310719
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.534084 GB ] [ VIRT MEM : 13.788052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 374.991457 s ] [ CPU TIME: 44116.734118 s ] <<<<< ..
* Number of selectors 1310719
* pt2_n_tasks_max 132
* PT2 Energy denominator -193.4321835946554
.. >>>>> [ RES MEM : 3.718330 GB ] [ VIRT MEM : 13.962868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 375.426519 s ] [ CPU TIME: 44172.418708 s ] <<<<< ..
* Number of generators 1310719
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.728146 GB ] [ VIRT MEM : 13.973614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 375.445908 s ] [ CPU TIME: 44174.898716 s ] <<<<< ..
* Number of selectors 1310719
* pt2_n_tasks_max 132
* Number of tasks 1581546
* Number of fragmented tasks 19012
* Number of threads for PT2 128
* Memory (Gb) 25.16121356610209
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.525477 0.327E-02 0.514755 0.191E-01 0.017594 0.568E-03 42.2420
4 -193.526348 0.243E-02 0.520875 0.146E-01 0.017705 0.411E-03 53.6108
5 -193.526852 0.193E-02 0.523293 0.115E-01 0.017810 0.330E-03 64.6797
6 -193.526415 0.162E-02 0.520827 0.961E-02 0.017726 0.280E-03 75.7792
7 -193.527126 0.155E-02 0.525348 0.933E-02 0.017842 0.264E-03 84.9866
8 -193.527257 0.136E-02 0.526740 0.831E-02 0.017844 0.230E-03 96.0727
9 -193.528055 0.145E-02 0.530629 0.833E-02 0.018009 0.265E-03 106.3997
10 -193.528075 0.129E-02 0.530012 0.743E-02 0.018036 0.234E-03 113.1319
12 -193.527882 0.107E-02 0.528760 0.622E-02 0.017996 0.195E-03 121.9023
13 -193.527748 0.991E-03 0.527668 0.582E-02 0.017985 0.179E-03 125.8445
14 -193.527814 0.918E-03 0.528139 0.540E-02 0.017990 0.166E-03 135.7475
15 -193.528167 0.922E-03 0.530209 0.545E-02 0.018051 0.164E-03 142.8578
17 -193.528459 0.896E-03 0.531550 0.512E-02 0.018113 0.167E-03 146.3792
18 -193.528378 0.848E-03 0.531398 0.483E-02 0.018090 0.159E-03 154.6128
19 -193.528104 0.831E-03 0.529676 0.476E-02 0.018046 0.154E-03 159.4432
20 -193.528235 0.799E-03 0.530011 0.452E-02 0.018084 0.151E-03 170.0316
22 -193.528314 0.736E-03 0.530554 0.429E-02 0.018097 0.137E-03 175.9832
23 -193.527989 0.776E-03 0.528525 0.458E-02 0.018047 0.140E-03 177.6949
24 -193.528111 0.753E-03 0.529130 0.443E-02 0.018073 0.137E-03 182.7124
25 -193.528308 0.749E-03 0.530270 0.440E-02 0.018109 0.136E-03 186.4708
27 -193.528132 0.714E-03 0.529575 0.419E-02 0.018069 0.130E-03 196.7685
28 -193.528212 0.699E-03 0.530132 0.407E-02 0.018081 0.128E-03 204.0165
29 -193.528184 0.675E-03 0.529993 0.393E-02 0.018075 0.123E-03 215.1260
30 -193.528170 0.652E-03 0.529817 0.380E-02 0.018077 0.119E-03 220.0936
31 -193.528191 0.631E-03 0.529869 0.368E-02 0.018084 0.115E-03 221.8421
32 -193.528486 0.679E-03 0.531732 0.402E-02 0.018132 0.122E-03 231.4801
34 -193.528425 0.662E-03 0.531514 0.395E-02 0.018116 0.118E-03 240.3017
35 -193.528438 0.644E-03 0.531760 0.385E-02 0.018114 0.114E-03 244.3706
36 -193.528552 0.636E-03 0.532490 0.381E-02 0.018130 0.112E-03 246.7231
37 -193.528631 0.624E-03 0.533091 0.376E-02 0.018139 0.110E-03 248.4875
38 -193.528499 0.622E-03 0.532390 0.372E-02 0.018113 0.110E-03 251.4954
39 -193.528530 0.606E-03 0.532522 0.363E-02 0.018120 0.107E-03 254.4495
40 -193.528556 0.593E-03 0.532496 0.355E-02 0.018129 0.105E-03 256.3234
41 -193.528467 0.585E-03 0.531968 0.350E-02 0.018114 0.103E-03 262.9938
42 -193.528445 0.571E-03 0.531908 0.342E-02 0.018109 0.101E-03 270.2010
43 -193.528336 0.568E-03 0.531105 0.343E-02 0.018096 0.992E-04 277.5847
44 -193.528415 0.570E-03 0.531599 0.343E-02 0.018108 0.100E-03 278.7519
45 -193.528429 0.557E-03 0.531703 0.336E-02 0.018110 0.978E-04 281.6030
46 -193.528337 0.553E-03 0.531138 0.333E-02 0.018095 0.968E-04 283.8851
47 -193.528206 0.553E-03 0.530398 0.327E-02 0.018074 0.981E-04 289.8344
48 -193.528143 0.545E-03 0.530037 0.323E-02 0.018063 0.966E-04 293.6771
49 -193.528195 0.536E-03 0.530150 0.316E-02 0.018079 0.959E-04 296.4371
50 -193.528273 0.532E-03 0.530670 0.314E-02 0.018091 0.954E-04 299.6207
51 -193.528234 0.523E-03 0.530520 0.308E-02 0.018082 0.939E-04 301.1219
52 -193.528142 0.521E-03 0.530063 0.305E-02 0.018063 0.940E-04 306.2122
54 -193.528066 0.496E-03 0.529680 0.290E-02 0.018048 0.900E-04 309.1315
55 -193.528020 0.489E-03 0.529364 0.286E-02 0.018042 0.886E-04 312.8641
56 -193.528021 0.481E-03 0.529318 0.281E-02 0.018042 0.870E-04 314.0474
58 -193.528066 0.459E-03 0.529598 0.268E-02 0.018050 0.835E-04 317.0100
59 -193.528066 0.452E-03 0.529591 0.263E-02 0.018050 0.821E-04 319.2228
60 -193.528025 0.446E-03 0.529356 0.260E-02 0.018043 0.810E-04 320.9197
61 -193.527943 0.446E-03 0.528902 0.259E-02 0.018028 0.811E-04 324.8613
63 -193.527982 0.438E-03 0.529347 0.257E-02 0.018028 0.790E-04 330.3155
64 -193.527979 0.431E-03 0.529249 0.253E-02 0.018030 0.778E-04 332.1911
65 -193.527928 0.423E-03 0.528710 0.249E-02 0.018030 0.762E-04 333.2223
68 -193.527989 0.406E-03 0.529005 0.238E-02 0.018042 0.733E-04 336.5913
69 -193.527960 0.401E-03 0.528880 0.235E-02 0.018036 0.725E-04 338.8510
70 -193.527971 0.396E-03 0.528956 0.232E-02 0.018036 0.717E-04 340.4380
71 -193.527910 0.395E-03 0.528602 0.231E-02 0.018025 0.715E-04 343.3772
73 -193.527938 0.385E-03 0.528690 0.226E-02 0.018033 0.698E-04 347.3731
74 -193.528038 0.393E-03 0.529189 0.228E-02 0.018053 0.718E-04 348.8838
75 -193.528069 0.389E-03 0.529458 0.227E-02 0.018055 0.709E-04 352.0086
77 -193.528127 0.382E-03 0.529878 0.222E-02 0.018063 0.699E-04 359.2241
79 -193.528077 0.374E-03 0.529534 0.218E-02 0.018056 0.685E-04 360.8237
80 -193.528042 0.372E-03 0.529383 0.216E-02 0.018049 0.681E-04 364.8275
82 -193.527976 0.367E-03 0.529005 0.213E-02 0.018037 0.674E-04 369.4063
83 -193.527962 0.363E-03 0.528920 0.210E-02 0.018035 0.666E-04 370.4975
84 -193.528010 0.360E-03 0.529264 0.210E-02 0.018041 0.657E-04 372.1979
86 -193.528049 0.354E-03 0.529534 0.206E-02 0.018046 0.646E-04 375.1188
87 -193.527982 0.356E-03 0.529161 0.207E-02 0.018034 0.651E-04 377.0237
89 -193.527921 0.351E-03 0.528803 0.204E-02 0.018024 0.640E-04 380.2708
91 -193.527844 0.347E-03 0.528269 0.203E-02 0.018013 0.630E-04 384.5070
92 -193.527849 0.344E-03 0.528308 0.201E-02 0.018014 0.623E-04 385.7375
93 -193.527865 0.340E-03 0.528375 0.199E-02 0.018018 0.617E-04 388.2915
95 -193.527894 0.342E-03 0.528606 0.201E-02 0.018021 0.616E-04 389.7528
96 -193.527858 0.340E-03 0.528489 0.199E-02 0.018012 0.616E-04 392.5359
97 -193.527899 0.339E-03 0.528702 0.198E-02 0.018020 0.614E-04 393.8394
98 -193.527866 0.337E-03 0.528464 0.198E-02 0.018015 0.610E-04 396.3422
100 -193.527931 0.334E-03 0.528877 0.196E-02 0.018026 0.603E-04 398.3326
101 -193.527889 0.333E-03 0.528557 0.197E-02 0.018021 0.599E-04 401.3012
103 -193.527911 0.327E-03 0.528666 0.195E-02 0.018025 0.584E-04 403.6592
104 -193.527882 0.325E-03 0.528537 0.193E-02 0.018018 0.582E-04 406.2784
105 -193.527876 0.322E-03 0.528548 0.191E-02 0.018016 0.577E-04 408.0317
106 -193.527912 0.321E-03 0.528732 0.190E-02 0.018023 0.575E-04 411.0861
110 -193.527851 0.316E-03 0.528385 0.187E-02 0.018012 0.567E-04 414.4983
111 -193.527897 0.314E-03 0.528524 0.185E-02 0.018024 0.564E-04 416.1541
113 -193.527891 0.309E-03 0.528474 0.182E-02 0.018024 0.555E-04 419.2729
114 -193.527882 0.306E-03 0.528419 0.181E-02 0.018022 0.550E-04 422.3802
115 -193.527883 0.304E-03 0.528455 0.179E-02 0.018021 0.546E-04 425.5358
118 -193.527896 0.297E-03 0.528484 0.175E-02 0.018025 0.534E-04 427.9629
120 -193.527900 0.292E-03 0.528445 0.172E-02 0.018028 0.527E-04 430.0758
121 -193.527894 0.290E-03 0.528399 0.171E-02 0.018027 0.523E-04 433.1066
123 -193.527779 0.290E-03 0.527689 0.170E-02 0.018009 0.523E-04 434.8984
124 -193.527750 0.289E-03 0.527523 0.170E-02 0.018003 0.522E-04 437.3542
125 -193.527826 0.297E-03 0.527946 0.174E-02 0.018018 0.539E-04 438.5240
126 -193.527821 0.294E-03 0.527982 0.172E-02 0.018015 0.536E-04 442.0559
127 -193.527861 0.295E-03 0.528221 0.173E-02 0.018022 0.536E-04 444.0198
128 -193.527878 0.293E-03 0.528368 0.172E-02 0.018024 0.533E-04 446.0684
131 -193.527894 0.290E-03 0.528428 0.170E-02 0.018028 0.527E-04 447.3104
133 -193.527894 0.288E-03 0.528569 0.169E-02 0.018023 0.521E-04 448.8020
135 -193.527874 0.285E-03 0.528504 0.167E-02 0.018018 0.517E-04 450.3359
136 -193.527880 0.283E-03 0.528563 0.166E-02 0.018018 0.513E-04 452.4444
137 -193.527895 0.281E-03 0.528649 0.165E-02 0.018021 0.510E-04 454.4412
138 -193.527879 0.280E-03 0.528529 0.164E-02 0.018019 0.507E-04 455.6693
139 -193.527849 0.279E-03 0.528353 0.164E-02 0.018013 0.506E-04 456.6987
141 -193.527815 0.278E-03 0.528155 0.164E-02 0.018007 0.502E-04 459.8036
143 -193.527813 0.273E-03 0.528137 0.160E-02 0.018007 0.495E-04 462.2928
144 -193.527800 0.271E-03 0.528135 0.159E-02 0.018003 0.494E-04 466.6064
149 -193.527822 0.265E-03 0.528245 0.156E-02 0.018007 0.482E-04 470.1762
150 -193.527792 0.265E-03 0.528077 0.155E-02 0.018001 0.482E-04 473.8140
152 -193.527875 0.268E-03 0.528517 0.157E-02 0.018018 0.487E-04 475.2259
153 -193.527898 0.267E-03 0.528703 0.157E-02 0.018020 0.485E-04 476.9280
154 -193.527887 0.266E-03 0.528660 0.156E-02 0.018018 0.482E-04 478.1339
155 -193.527896 0.264E-03 0.528744 0.155E-02 0.018018 0.479E-04 479.9217
156 -193.527880 0.263E-03 0.528651 0.154E-02 0.018016 0.477E-04 481.2915
157 -193.527869 0.261E-03 0.528583 0.154E-02 0.018014 0.474E-04 482.3487
158 -193.527870 0.258E-03 0.528640 0.152E-02 0.018013 0.464E-04 483.8021
159 -193.527878 0.256E-03 0.528684 0.151E-02 0.018014 0.461E-04 484.8484
160 -193.527877 0.254E-03 0.528677 0.150E-02 0.018014 0.458E-04 486.1250
161 -193.527875 0.253E-03 0.528656 0.150E-02 0.018014 0.455E-04 488.4222
163 -193.527845 0.253E-03 0.528479 0.150E-02 0.018008 0.454E-04 489.5451
165 -193.527812 0.252E-03 0.528264 0.150E-02 0.018003 0.452E-04 491.3258
167 -193.527842 0.251E-03 0.528485 0.149E-02 0.018007 0.449E-04 492.3749
168 -193.527856 0.250E-03 0.528564 0.148E-02 0.018010 0.447E-04 495.3191
170 -193.527834 0.247E-03 0.528466 0.147E-02 0.018005 0.443E-04 497.6892
171 -193.527785 0.243E-03 0.528265 0.144E-02 0.017994 0.436E-04 498.7892
172 -193.527780 0.242E-03 0.528220 0.143E-02 0.017993 0.433E-04 500.2581
173 -193.527757 0.241E-03 0.528092 0.143E-02 0.017989 0.433E-04 501.9151
174 -193.527741 0.240E-03 0.527991 0.143E-02 0.017986 0.431E-04 504.9341
175 -193.527723 0.240E-03 0.527901 0.142E-02 0.017983 0.430E-04 506.5853
177 -193.527724 0.238E-03 0.527932 0.141E-02 0.017982 0.427E-04 508.4113
181 -193.527743 0.233E-03 0.528047 0.139E-02 0.017985 0.419E-04 511.2920
182 -193.527727 0.233E-03 0.527974 0.138E-02 0.017982 0.418E-04 512.4704
185 -193.527716 0.232E-03 0.527926 0.137E-02 0.017979 0.417E-04 514.6138
188 -193.527718 0.229E-03 0.527915 0.136E-02 0.017980 0.412E-04 516.1612
189 -193.527709 0.228E-03 0.527835 0.135E-02 0.017980 0.410E-04 517.8414
190 -193.527703 0.227E-03 0.527795 0.135E-02 0.017979 0.408E-04 519.9921
192 -193.527703 0.224E-03 0.527782 0.133E-02 0.017979 0.404E-04 523.0032
193 -193.527719 0.224E-03 0.527865 0.133E-02 0.017982 0.403E-04 524.0781
194 -193.527714 0.220E-03 0.527913 0.131E-02 0.017979 0.397E-04 525.1378
195 -193.527714 0.219E-03 0.527928 0.130E-02 0.017978 0.395E-04 526.2347
198 -193.527749 0.217E-03 0.528104 0.129E-02 0.017985 0.393E-04 528.4140
199 -193.527728 0.217E-03 0.527969 0.129E-02 0.017982 0.393E-04 530.1245
201 -193.527730 0.215E-03 0.527957 0.128E-02 0.017983 0.389E-04 531.1753
203 -193.527773 0.216E-03 0.528188 0.127E-02 0.017991 0.389E-04 532.8029
204 -193.527792 0.215E-03 0.528255 0.127E-02 0.017995 0.390E-04 534.2530
208 -193.527783 0.212E-03 0.528154 0.125E-02 0.017995 0.384E-04 535.8137
210 -193.527838 0.216E-03 0.528487 0.128E-02 0.018004 0.390E-04 540.6780
214 -193.527819 0.213E-03 0.528397 0.126E-02 0.018001 0.385E-04 542.3471
215 -193.527841 0.213E-03 0.528512 0.126E-02 0.018005 0.385E-04 543.9649
217 -193.527842 0.211E-03 0.528529 0.125E-02 0.018005 0.382E-04 546.3509
220 -193.527854 0.209E-03 0.528605 0.123E-02 0.018006 0.377E-04 550.0564
224 -193.527863 0.207E-03 0.528621 0.122E-02 0.018009 0.376E-04 552.6319
226 -193.527847 0.206E-03 0.528548 0.121E-02 0.018006 0.373E-04 554.3208
228 -193.527851 0.204E-03 0.528565 0.120E-02 0.018007 0.371E-04 556.3865
229 -193.527840 0.204E-03 0.528505 0.120E-02 0.018004 0.370E-04 557.4678
231 -193.527822 0.202E-03 0.528396 0.119E-02 0.018002 0.367E-04 561.1219
232 -193.527817 0.202E-03 0.528361 0.118E-02 0.018001 0.366E-04 562.1681
237 -193.527829 0.199E-03 0.528409 0.116E-02 0.018004 0.362E-04 565.6102
239 -193.527824 0.198E-03 0.528405 0.116E-02 0.018002 0.362E-04 567.0014
242 -193.527836 0.196E-03 0.528433 0.114E-02 0.018006 0.359E-04 570.1790
244 -193.527816 0.195E-03 0.528309 0.114E-02 0.018003 0.357E-04 571.3613
248 -193.527893 0.198E-03 0.528754 0.115E-02 0.018016 0.361E-04 572.9003
250 -193.527877 0.197E-03 0.528688 0.115E-02 0.018013 0.361E-04 574.4311
251 -193.527876 0.197E-03 0.528690 0.114E-02 0.018012 0.359E-04 575.7764
255 -193.527847 0.195E-03 0.528530 0.113E-02 0.018007 0.357E-04 581.2378
258 -193.527844 0.195E-03 0.528541 0.113E-02 0.018006 0.356E-04 582.7696
260 -193.527835 0.194E-03 0.528501 0.113E-02 0.018004 0.355E-04 586.3679
264 -193.527839 0.193E-03 0.528492 0.112E-02 0.018006 0.354E-04 587.8470
266 -193.527832 0.192E-03 0.528453 0.111E-02 0.018005 0.351E-04 589.7936
267 -193.527820 0.191E-03 0.528394 0.111E-02 0.018002 0.351E-04 591.4672
269 -193.527821 0.190E-03 0.528436 0.110E-02 0.018002 0.349E-04 592.5316
270 -193.527843 0.191E-03 0.528563 0.110E-02 0.018005 0.350E-04 595.1320
273 -193.527857 0.190E-03 0.528608 0.110E-02 0.018009 0.349E-04 596.2544
277 -193.527846 0.189E-03 0.528537 0.109E-02 0.018007 0.346E-04 597.3516
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.800748896809929E-002
-------
.. >>>>> [ RES MEM : 4.979568 GB ] [ VIRT MEM : 15.343964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 979.074842 s ] [ CPU TIME: 120715.692323 s ] <<<<< ..
* Number of generators 1310719
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.979568 GB ] [ VIRT MEM : 15.343964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 979.099201 s ] [ CPU TIME: 120718.809614 s ] <<<<< ..
* Number of selectors 1310719
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8690893463820933
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.43218359
# PT2 -0.09566462 0.00018553
# rPT2 -0.09397241 0.00018225
#
# E+PT2 -193.52784821 0.00018553
# E+rPT2 -193.52615600 0.00018225
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 5.671986209188371E-003
E = -193.432183594655
Variance = 0.528559002284100 +/- 1.070569245676772E-003
PT norm = 0.134191985483856 +/- 1.269629915033895E-004
PT2 = -9.566461554730818E-002 +/- 1.855323576291476E-004
rPT2 = -9.397240843903651E-002 +/- 1.822504840482186E-004
E+PT2 = -193.527848210203 +/- 1.855323576291476E-004
E+rPT2 = -193.526156003094 +/- 1.822504840482186E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.001303256341
Vee = 219.419009099063
Vecp = 0.000000000000000E+000
T = 193.260094585579
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1019 -193.54507204
-0.1113 -193.54377356
-0.1240 -193.54555892
-0.1456 -193.54494722
-0.1783 -193.54498271
-0.2215 -193.54467559
-0.2710 -193.54423606
=========== ===================
* Number of unique alpha determinants 166591
* Number of unique beta determinants 166605
.. >>>>> [ RES MEM : 3.773075 GB ] [ VIRT MEM : 14.313786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 986.530924 s ] [ CPU TIME: 121568.916187 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 128
* Memory(Gb) 4.546517215669155
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4321835947 0.005672 0.205E-02
1 -193.4411653870 0.006105 0.121E-03
2 -193.4413230353 0.005915 0.745E-05
3 -193.4413450364 0.005903 0.999E-06
4 -193.4413479806 0.005874 0.194E-06
5 -193.4413484905 0.005853 0.387E-07
6 -193.4413485999 0.005846 0.718E-08
7 -193.4413486191 0.005843 0.917E-09
8 -193.4413486214 0.005843 0.118E-09
9 -193.4413486217 0.005843 0.120E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.504227 GB ] [ VIRT MEM : 17.930523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1034.187154 s ] [ CPU TIME: 126788.831878 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.886993 GB ] [ VIRT MEM : 14.407070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1034.425398 s ] [ CPU TIME: 126806.497272 s ] <<<<< ..
* Energy of state 1 -193.4413486217043
* S^2 of state 1 0.5842527808846442E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.870438 GB ] [ VIRT MEM : 14.407070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1047.090911 s ] [ CPU TIME: 126991.552707 s ] <<<<< ..
* Number of generators 2621438
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.930439 GB ] [ VIRT MEM : 14.458187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1047.889157 s ] [ CPU TIME: 127082.552063 s ] <<<<< ..
* Number of selectors 2621438
* pt2_n_tasks_max 263
* PT2 Energy denominator -193.4413486217043
.. >>>>> [ RES MEM : 4.263065 GB ] [ VIRT MEM : 14.827160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1048.606715 s ] [ CPU TIME: 127174.395211 s ] <<<<< ..
* Number of generators 2621438
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.263962 GB ] [ VIRT MEM : 14.827160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1048.643886 s ] [ CPU TIME: 127179.150859 s ] <<<<< ..
* Number of selectors 2621438
* pt2_n_tasks_max 263
* Number of tasks 3076743
* Number of fragmented tasks 19568
* Number of threads for PT2 128
* Memory (Gb) 41.86586061216891
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.531229 0.275E-02 0.511599 0.179E-01 0.016399 0.406E-03 123.3460
4 -193.530141 0.219E-02 0.504795 0.142E-01 0.016221 0.328E-03 157.1147
5 -193.529728 0.171E-02 0.501373 0.114E-01 0.016170 0.254E-03 188.9676
6 -193.528942 0.161E-02 0.496599 0.104E-01 0.016031 0.251E-03 222.1330
7 -193.529236 0.139E-02 0.499236 0.927E-02 0.016056 0.211E-03 249.1239
8 -193.529110 0.120E-02 0.498908 0.798E-02 0.016018 0.186E-03 281.7478
9 -193.529410 0.110E-02 0.500783 0.724E-02 0.016066 0.173E-03 314.2985
10 -193.529303 0.988E-03 0.499682 0.655E-02 0.016061 0.154E-03 319.7265
11 -193.529240 0.889E-03 0.499256 0.591E-02 0.016052 0.138E-03 328.5415
12 -193.528959 0.843E-03 0.497381 0.561E-02 0.016012 0.130E-03 355.3348
13 -193.528767 0.799E-03 0.495810 0.540E-02 0.015996 0.121E-03 365.8295
14 -193.529355 0.951E-03 0.499079 0.600E-02 0.016102 0.155E-03 388.2948
15 -193.529133 0.908E-03 0.497815 0.569E-02 0.016060 0.151E-03 411.2076
17 -193.528944 0.818E-03 0.496555 0.520E-02 0.016029 0.134E-03 416.6952
18 -193.529000 0.772E-03 0.496920 0.491E-02 0.016040 0.127E-03 439.9868
19 -193.528887 0.733E-03 0.496164 0.466E-02 0.016025 0.120E-03 466.1030
20 -193.528988 0.702E-03 0.496622 0.444E-02 0.016047 0.116E-03 491.8304
21 -193.529117 0.680E-03 0.497660 0.435E-02 0.016063 0.112E-03 496.5668
22 -193.529166 0.651E-03 0.498263 0.418E-02 0.016060 0.107E-03 507.3544
23 -193.529269 0.630E-03 0.498546 0.401E-02 0.016087 0.106E-03 520.9391
24 -193.529067 0.637E-03 0.497223 0.406E-02 0.016055 0.106E-03 531.1489
25 -193.529125 0.613E-03 0.497407 0.390E-02 0.016070 0.103E-03 539.6361
26 -193.528925 0.623E-03 0.496261 0.392E-02 0.016037 0.104E-03 544.7294
27 -193.528946 0.599E-03 0.496183 0.377E-02 0.016046 0.101E-03 569.2316
28 -193.528895 0.581E-03 0.495575 0.366E-02 0.016046 0.986E-04 592.0029
29 -193.528878 0.560E-03 0.495524 0.353E-02 0.016040 0.952E-04 613.9231
30 -193.528964 0.548E-03 0.495958 0.344E-02 0.016059 0.939E-04 633.7138
31 -193.528837 0.545E-03 0.494931 0.348E-02 0.016046 0.917E-04 640.0131
32 -193.528722 0.544E-03 0.494386 0.342E-02 0.016022 0.932E-04 659.4049
33 -193.528677 0.529E-03 0.494110 0.333E-02 0.016015 0.907E-04 667.3964
34 -193.528803 0.526E-03 0.495000 0.332E-02 0.016032 0.896E-04 691.7247
35 -193.528867 0.515E-03 0.495475 0.326E-02 0.016040 0.873E-04 698.8900
36 -193.528784 0.507E-03 0.495123 0.319E-02 0.016022 0.868E-04 708.9948
37 -193.528881 0.503E-03 0.495630 0.314E-02 0.016041 0.865E-04 712.1366
38 -193.528940 0.493E-03 0.495709 0.306E-02 0.016058 0.860E-04 720.6093
39 -193.528876 0.483E-03 0.495414 0.300E-02 0.016045 0.836E-04 725.4788
40 -193.529046 0.500E-03 0.496502 0.312E-02 0.016072 0.861E-04 735.7293
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104 -193.529049 0.333E-03 0.495917 0.203E-02 0.016098 0.584E-04 1123.2409
105 -193.529098 0.334E-03 0.496195 0.203E-02 0.016107 0.585E-04 1128.4767
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111 -193.529102 0.320E-03 0.496293 0.194E-02 0.016105 0.565E-04 1149.1354
112 -193.529132 0.317E-03 0.496471 0.192E-02 0.016110 0.560E-04 1153.2124
113 -193.529102 0.316E-03 0.496287 0.192E-02 0.016105 0.557E-04 1156.8682
114 -193.529110 0.313E-03 0.496312 0.190E-02 0.016107 0.553E-04 1163.4728
115 -193.529092 0.311E-03 0.496175 0.189E-02 0.016105 0.548E-04 1166.3683
117 -193.529145 0.310E-03 0.496470 0.188E-02 0.016115 0.548E-04 1170.0026
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120 -193.529178 0.310E-03 0.496842 0.187E-02 0.016115 0.552E-04 1184.3234
122 -193.529237 0.311E-03 0.497212 0.186E-02 0.016126 0.557E-04 1186.9394
123 -193.529201 0.310E-03 0.496919 0.187E-02 0.016122 0.553E-04 1192.1648
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125 -193.529174 0.310E-03 0.496737 0.186E-02 0.016118 0.553E-04 1199.9070
126 -193.529157 0.308E-03 0.496632 0.185E-02 0.016116 0.549E-04 1207.8119
128 -193.529127 0.305E-03 0.496432 0.185E-02 0.016112 0.542E-04 1211.3389
129 -193.529135 0.303E-03 0.496466 0.183E-02 0.016113 0.538E-04 1213.3750
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133 -193.529215 0.299E-03 0.496921 0.180E-02 0.016127 0.532E-04 1219.9114
134 -193.529215 0.297E-03 0.496870 0.179E-02 0.016129 0.528E-04 1223.6904
135 -193.529184 0.296E-03 0.496699 0.179E-02 0.016124 0.527E-04 1225.3396
136 -193.529177 0.297E-03 0.496685 0.179E-02 0.016121 0.526E-04 1227.3901
137 -193.529161 0.295E-03 0.496613 0.177E-02 0.016117 0.524E-04 1234.0804
138 -193.529131 0.294E-03 0.496410 0.177E-02 0.016113 0.522E-04 1239.3086
141 -193.529198 0.291E-03 0.496723 0.175E-02 0.016127 0.517E-04 1241.5538
142 -193.529123 0.298E-03 0.496281 0.179E-02 0.016114 0.529E-04 1245.7937
143 -193.529154 0.298E-03 0.496476 0.179E-02 0.016119 0.528E-04 1249.8620
144 -193.529141 0.296E-03 0.496398 0.178E-02 0.016117 0.525E-04 1250.9473
145 -193.529131 0.292E-03 0.496340 0.175E-02 0.016115 0.519E-04 1254.7423
147 -193.529136 0.289E-03 0.496368 0.173E-02 0.016116 0.513E-04 1260.4742
148 -193.529131 0.287E-03 0.496337 0.172E-02 0.016115 0.509E-04 1261.7838
149 -193.529158 0.286E-03 0.496492 0.171E-02 0.016119 0.508E-04 1264.5501
150 -193.529170 0.284E-03 0.496567 0.170E-02 0.016122 0.505E-04 1268.9959
151 -193.529164 0.283E-03 0.496571 0.169E-02 0.016120 0.502E-04 1270.3216
152 -193.529137 0.282E-03 0.496440 0.168E-02 0.016114 0.502E-04 1275.3276
153 -193.529161 0.281E-03 0.496621 0.168E-02 0.016117 0.499E-04 1278.0563
154 -193.529172 0.279E-03 0.496717 0.167E-02 0.016119 0.496E-04 1283.1726
155 -193.529170 0.276E-03 0.496661 0.165E-02 0.016120 0.493E-04 1285.9165
156 -193.529174 0.274E-03 0.496668 0.164E-02 0.016121 0.491E-04 1290.5933
157 -193.529149 0.274E-03 0.496520 0.163E-02 0.016117 0.490E-04 1291.7034
159 -193.529120 0.272E-03 0.496352 0.162E-02 0.016112 0.487E-04 1297.6938
160 -193.529131 0.271E-03 0.496371 0.161E-02 0.016115 0.484E-04 1301.2832
161 -193.529094 0.271E-03 0.496150 0.162E-02 0.016109 0.486E-04 1302.9488
162 -193.529112 0.270E-03 0.496310 0.161E-02 0.016110 0.483E-04 1305.0550
165 -193.529102 0.262E-03 0.496270 0.157E-02 0.016108 0.467E-04 1312.1032
167 -193.529153 0.262E-03 0.496569 0.157E-02 0.016117 0.466E-04 1316.9357
168 -193.529134 0.261E-03 0.496431 0.157E-02 0.016115 0.464E-04 1318.6533
169 -193.529151 0.260E-03 0.496540 0.156E-02 0.016118 0.462E-04 1320.3666
170 -193.529125 0.260E-03 0.496369 0.156E-02 0.016114 0.461E-04 1325.6636
171 -193.529135 0.259E-03 0.496485 0.156E-02 0.016114 0.458E-04 1330.2062
172 -193.529159 0.258E-03 0.496648 0.156E-02 0.016117 0.457E-04 1333.9887
174 -193.529159 0.256E-03 0.496650 0.155E-02 0.016117 0.453E-04 1337.8473
175 -193.529137 0.256E-03 0.496513 0.154E-02 0.016114 0.452E-04 1340.8783
176 -193.529163 0.256E-03 0.496666 0.154E-02 0.016119 0.452E-04 1343.9007
177 -193.529199 0.257E-03 0.496883 0.155E-02 0.016125 0.453E-04 1347.9278
181 -193.529177 0.249E-03 0.496787 0.151E-02 0.016120 0.439E-04 1351.9953
182 -193.529195 0.248E-03 0.496852 0.150E-02 0.016125 0.439E-04 1357.9103
184 -193.529202 0.246E-03 0.496879 0.148E-02 0.016127 0.435E-04 1359.6269
185 -193.529200 0.244E-03 0.496825 0.148E-02 0.016127 0.433E-04 1363.6770
188 -193.529200 0.238E-03 0.496786 0.144E-02 0.016129 0.421E-04 1366.0548
189 -193.529202 0.236E-03 0.496784 0.143E-02 0.016129 0.419E-04 1368.5904
190 -193.529218 0.236E-03 0.496886 0.143E-02 0.016132 0.417E-04 1373.0803
191 -193.529249 0.237E-03 0.497061 0.143E-02 0.016137 0.419E-04 1375.9699
192 -193.529229 0.236E-03 0.496954 0.143E-02 0.016133 0.418E-04 1379.7406
194 -193.529255 0.235E-03 0.497102 0.142E-02 0.016139 0.416E-04 1386.0561
196 -193.529185 0.235E-03 0.496630 0.142E-02 0.016128 0.415E-04 1389.1639
197 -193.529187 0.234E-03 0.496650 0.141E-02 0.016128 0.413E-04 1393.0753
199 -193.529215 0.232E-03 0.496768 0.140E-02 0.016135 0.411E-04 1396.3724
201 -193.529201 0.231E-03 0.496653 0.139E-02 0.016133 0.408E-04 1399.4866
203 -193.529235 0.230E-03 0.496851 0.139E-02 0.016139 0.407E-04 1404.2737
205 -193.529225 0.229E-03 0.496726 0.138E-02 0.016139 0.404E-04 1408.9730
207 -193.529226 0.227E-03 0.496742 0.137E-02 0.016139 0.401E-04 1410.5872
208 -193.529202 0.227E-03 0.496619 0.137E-02 0.016134 0.402E-04 1414.3190
213 -193.529188 0.223E-03 0.496531 0.134E-02 0.016132 0.395E-04 1418.4540
214 -193.529204 0.222E-03 0.496630 0.134E-02 0.016135 0.394E-04 1421.0934
215 -193.529176 0.223E-03 0.496457 0.134E-02 0.016130 0.395E-04 1425.3317
216 -193.529188 0.221E-03 0.496485 0.133E-02 0.016133 0.393E-04 1428.7277
218 -193.529180 0.219E-03 0.496419 0.132E-02 0.016133 0.390E-04 1434.7203
221 -193.529219 0.218E-03 0.496647 0.131E-02 0.016140 0.387E-04 1440.7063
222 -193.529207 0.217E-03 0.496598 0.130E-02 0.016137 0.386E-04 1441.7827
223 -193.529202 0.216E-03 0.496557 0.130E-02 0.016136 0.384E-04 1444.9123
224 -193.529209 0.215E-03 0.496571 0.129E-02 0.016138 0.383E-04 1446.0006
226 -193.529206 0.213E-03 0.496585 0.128E-02 0.016137 0.380E-04 1448.4693
228 -193.529179 0.212E-03 0.496456 0.127E-02 0.016131 0.379E-04 1455.9956
230 -193.529173 0.209E-03 0.496400 0.125E-02 0.016131 0.374E-04 1460.6071
231 -193.529151 0.209E-03 0.496261 0.125E-02 0.016127 0.374E-04 1462.4613
232 -193.529154 0.209E-03 0.496304 0.125E-02 0.016127 0.373E-04 1466.4620
234 -193.529177 0.208E-03 0.496444 0.124E-02 0.016131 0.371E-04 1471.3153
236 -193.529165 0.206E-03 0.496374 0.123E-02 0.016129 0.368E-04 1473.3611
237 -193.529181 0.206E-03 0.496501 0.124E-02 0.016131 0.368E-04 1474.9499
239 -193.529149 0.205E-03 0.496324 0.123E-02 0.016125 0.367E-04 1475.9641
242 -193.529145 0.204E-03 0.496292 0.122E-02 0.016125 0.364E-04 1480.9432
244 -193.529141 0.201E-03 0.496272 0.120E-02 0.016124 0.360E-04 1486.1465
245 -193.529142 0.200E-03 0.496291 0.119E-02 0.016124 0.359E-04 1487.1519
247 -193.529157 0.198E-03 0.496423 0.119E-02 0.016125 0.356E-04 1489.5723
249 -193.529168 0.197E-03 0.496476 0.118E-02 0.016128 0.354E-04 1490.5949
250 -193.529161 0.197E-03 0.496427 0.118E-02 0.016126 0.353E-04 1494.6987
251 -193.529178 0.197E-03 0.496528 0.118E-02 0.016129 0.353E-04 1496.9686
252 -193.529164 0.197E-03 0.496436 0.118E-02 0.016127 0.352E-04 1501.4998
254 -193.529148 0.195E-03 0.496340 0.117E-02 0.016124 0.350E-04 1503.4338
257 -193.529121 0.194E-03 0.496184 0.117E-02 0.016120 0.347E-04 1510.0858
258 -193.529118 0.193E-03 0.496152 0.116E-02 0.016120 0.346E-04 1511.3869
259 -193.529104 0.191E-03 0.496130 0.115E-02 0.016115 0.342E-04 1516.8050
263 -193.529122 0.189E-03 0.496227 0.114E-02 0.016118 0.338E-04 1522.9004
264 -193.529133 0.189E-03 0.496309 0.114E-02 0.016119 0.337E-04 1525.2015
265 -193.529129 0.188E-03 0.496289 0.113E-02 0.016119 0.336E-04 1527.3707
266 -193.529139 0.188E-03 0.496392 0.113E-02 0.016119 0.335E-04 1531.5064
269 -193.529100 0.187E-03 0.496133 0.113E-02 0.016113 0.334E-04 1536.4395
270 -193.529120 0.188E-03 0.496255 0.113E-02 0.016116 0.335E-04 1538.7908
272 -193.529124 0.187E-03 0.496240 0.113E-02 0.016118 0.333E-04 1544.8704
274 -193.529145 0.187E-03 0.496369 0.113E-02 0.016122 0.334E-04 1546.7795
276 -193.529141 0.186E-03 0.496337 0.112E-02 0.016121 0.332E-04 1549.9314
277 -193.529150 0.186E-03 0.496393 0.112E-02 0.016123 0.332E-04 1552.2697
280 -193.529170 0.185E-03 0.496521 0.111E-02 0.016126 0.330E-04 1556.4995
281 -193.529146 0.186E-03 0.496370 0.112E-02 0.016122 0.331E-04 1561.1800
286 -193.529130 0.184E-03 0.496301 0.111E-02 0.016118 0.328E-04 1563.8428
287 -193.529115 0.184E-03 0.496216 0.111E-02 0.016116 0.328E-04 1565.8909
289 -193.529140 0.184E-03 0.496363 0.111E-02 0.016120 0.328E-04 1570.0996
290 -193.529112 0.184E-03 0.496207 0.111E-02 0.016114 0.329E-04 1572.4843
292 -193.529106 0.183E-03 0.496165 0.110E-02 0.016114 0.326E-04 1576.7032
293 -193.529112 0.183E-03 0.496219 0.110E-02 0.016114 0.325E-04 1580.3997
296 -193.529085 0.182E-03 0.496081 0.109E-02 0.016109 0.324E-04 1583.7323
297 -193.529077 0.181E-03 0.496024 0.109E-02 0.016108 0.323E-04 1586.0657
299 -193.529081 0.180E-03 0.496106 0.109E-02 0.016107 0.321E-04 1592.5041
302 -193.529062 0.180E-03 0.495976 0.108E-02 0.016105 0.320E-04 1594.5960
304 -193.529081 0.179E-03 0.496053 0.108E-02 0.016109 0.319E-04 1596.6227
305 -193.529120 0.180E-03 0.496289 0.108E-02 0.016115 0.320E-04 1597.7227
306 -193.529117 0.179E-03 0.496286 0.108E-02 0.016114 0.319E-04 1599.8212
307 -193.529111 0.179E-03 0.496253 0.108E-02 0.016113 0.318E-04 1606.3261
310 -193.529111 0.178E-03 0.496227 0.107E-02 0.016114 0.317E-04 1610.5610
312 -193.529106 0.177E-03 0.496192 0.106E-02 0.016113 0.316E-04 1613.5942
313 -193.529098 0.176E-03 0.496146 0.106E-02 0.016112 0.315E-04 1617.3529
316 -193.529124 0.176E-03 0.496289 0.106E-02 0.016116 0.314E-04 1620.9474
317 -193.529113 0.176E-03 0.496222 0.106E-02 0.016115 0.313E-04 1625.3969
320 -193.529097 0.175E-03 0.496109 0.105E-02 0.016113 0.311E-04 1627.0391
321 -193.529099 0.174E-03 0.496118 0.105E-02 0.016113 0.310E-04 1632.0435
323 -193.529104 0.174E-03 0.496135 0.104E-02 0.016114 0.309E-04 1633.6638
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.611588176201416E-002
-------
.. >>>>> [ RES MEM : 5.124081 GB ] [ VIRT MEM : 15.587265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2695.067571 s ] [ CPU TIME: 336308.746471 s ] <<<<< ..
* Number of generators 2621438
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.124081 GB ] [ VIRT MEM : 15.587265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2695.118083 s ] [ CPU TIME: 336315.210546 s ] <<<<< ..
* Number of selectors 2621438
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8799418667225488
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.44134862
# PT2 -0.08776156 0.00017195
# rPT2 -0.08636964 0.00016922
#
# E+PT2 -193.52911018 0.00017195
# E+rPT2 -193.52771826 0.00016922
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 5.842527808846442E-003
E = -193.441348621704
Variance = 0.496147122705622 +/- 1.033590990717968E-003
PT norm = 0.126948342888019 +/- 1.206540196965686E-004
PT2 = -8.776156075661201E-002 +/- 1.719451558880916E-004
rPT2 = -8.636963788463525E-002 +/- 1.692180576785464E-004
E+PT2 = -193.529110182461 +/- 1.719451558880916E-004
E+rPT2 = -193.527718259589 +/- 1.692180576785464E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.007639166575
Vee = 219.397453257073
Vecp = 0.000000000000000E+000
T = 193.278821310754
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0940 -193.54546594
-0.1019 -193.54527462
-0.1113 -193.54440675
-0.1240 -193.54539498
-0.1456 -193.54499026
-0.1783 -193.54500273
-0.2215 -193.54473184
=========== ===================
* Number of unique alpha determinants 266658
* Number of unique beta determinants 266632
.. >>>>> [ RES MEM : 5.904701 GB ] [ VIRT MEM : 17.046139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2712.048608 s ] [ CPU TIME: 338182.874483 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 128
* Memory(Gb) 8.743563812226057
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4413486217 0.005843 0.201E-02
1 -193.4504882437 0.006076 0.219E-03
2 -193.4506775644 0.005956 0.824E-05
3 -193.4507036019 0.005962 0.107E-05
4 -193.4507066898 0.005957 0.159E-06
5 -193.4507071351 0.005947 0.249E-07
6 -193.4507072037 0.005943 0.440E-08
7 -193.4507072154 0.005942 0.664E-09
8 -193.4507072173 0.005941 0.957E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.384247 GB ] [ VIRT MEM : 23.501926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2812.678924 s ] [ CPU TIME: 348975.488726 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.384201 GB ] [ VIRT MEM : 16.455036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2813.109338 s ] [ CPU TIME: 348990.395718 s ] <<<<< ..
* Energy of state 1 -193.4507072172541
* S^2 of state 1 0.5941069638973979E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.367699 GB ] [ VIRT MEM : 16.455036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2837.578278 s ] [ CPU TIME: 349284.367772 s ] <<<<< ..
* Number of generators 5242877
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.480534 GB ] [ VIRT MEM : 16.579453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2839.042705 s ] [ CPU TIME: 349411.809152 s ] <<<<< ..
* Number of selectors 5242877
* pt2_n_tasks_max 525
* PT2 Energy denominator -193.4507072172541
.. >>>>> [ RES MEM : 6.143921 GB ] [ VIRT MEM : 17.282410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2840.942735 s ] [ CPU TIME: 349643.670343 s ] <<<<< ..
* Number of generators 5242877
* Number of comb teeth 100
.. >>>>> [ RES MEM : 6.143921 GB ] [ VIRT MEM : 17.282410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2841.023595 s ] [ CPU TIME: 349643.751079 s ] <<<<< ..
* Number of selectors 5242877
* pt2_n_tasks_max 525
* Number of tasks 5982590
* Number of fragmented tasks 19847
* Number of threads for PT2 128
* Memory (Gb) 42.16907563727349
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.530832 0.136E-02 0.461989 0.789E-02 0.014365 0.239E-03 289.3470
4 -193.532135 0.169E-02 0.470074 0.103E-01 0.014596 0.301E-03 367.4585
5 -193.533540 0.197E-02 0.479668 0.129E-01 0.014797 0.313E-03 435.2004
6 -193.532471 0.195E-02 0.473922 0.120E-01 0.014599 0.328E-03 511.5158
7 -193.531873 0.174E-02 0.469411 0.110E-01 0.014528 0.283E-03 576.0128
8 -193.531977 0.150E-02 0.469832 0.951E-02 0.014549 0.245E-03 650.2118
9 -193.532270 0.135E-02 0.471834 0.857E-02 0.014592 0.220E-03 725.4027
10 -193.531964 0.124E-02 0.470595 0.774E-02 0.014524 0.209E-03 735.1535
11 -193.532260 0.116E-02 0.471466 0.704E-02 0.014605 0.205E-03 755.6435
12 -193.531909 0.111E-02 0.469630 0.665E-02 0.014538 0.197E-03 812.1156
13 -193.532121 0.104E-02 0.471080 0.628E-02 0.014570 0.184E-03 842.2648
14 -193.531973 0.974E-03 0.470514 0.583E-02 0.014535 0.173E-03 892.4419
15 -193.531525 0.101E-02 0.468162 0.593E-02 0.014451 0.182E-03 950.9107
16 -193.531695 0.964E-03 0.469488 0.568E-02 0.014471 0.172E-03 952.2724
17 -193.531572 0.913E-03 0.469008 0.535E-02 0.014444 0.164E-03 967.9633
18 -193.531617 0.861E-03 0.469642 0.508E-02 0.014441 0.155E-03 1020.4406
19 -193.531466 0.829E-03 0.468968 0.486E-02 0.014411 0.149E-03 1083.2778
20 -193.531606 0.798E-03 0.469982 0.472E-02 0.014432 0.143E-03 1144.4415
21 -193.531319 0.813E-03 0.468246 0.482E-02 0.014382 0.145E-03 1155.5469
22 -193.531220 0.779E-03 0.467563 0.466E-02 0.014367 0.138E-03 1180.2081
23 -193.530987 0.781E-03 0.466029 0.471E-02 0.014331 0.136E-03 1199.7178
24 -193.531107 0.757E-03 0.466863 0.458E-02 0.014349 0.132E-03 1231.8585
25 -193.531359 0.768E-03 0.468431 0.467E-02 0.014393 0.134E-03 1251.8901
26 -193.531281 0.741E-03 0.467919 0.452E-02 0.014380 0.129E-03 1260.3040
27 -193.531083 0.740E-03 0.466537 0.456E-02 0.014351 0.127E-03 1314.4008
28 -193.531143 0.716E-03 0.466661 0.440E-02 0.014367 0.124E-03 1371.1469
29 -193.531159 0.691E-03 0.466814 0.425E-02 0.014368 0.119E-03 1422.4547
30 -193.531047 0.676E-03 0.465935 0.419E-02 0.014355 0.116E-03 1468.7624
31 -193.530927 0.667E-03 0.465238 0.412E-02 0.014333 0.115E-03 1485.2928
32 -193.530965 0.647E-03 0.465371 0.399E-02 0.014342 0.112E-03 1534.3454
33 -193.531181 0.663E-03 0.466462 0.402E-02 0.014384 0.116E-03 1553.7722
34 -193.531011 0.672E-03 0.465323 0.410E-02 0.014358 0.117E-03 1609.6104
35 -193.531061 0.655E-03 0.465640 0.399E-02 0.014365 0.114E-03 1624.3679
36 -193.531046 0.636E-03 0.465741 0.388E-02 0.014358 0.111E-03 1661.5505
37 -193.530999 0.622E-03 0.465339 0.379E-02 0.014354 0.108E-03 1672.8105
38 -193.530964 0.606E-03 0.465283 0.369E-02 0.014344 0.106E-03 1685.4634
39 -193.530829 0.606E-03 0.464422 0.370E-02 0.014323 0.105E-03 1702.6670
40 -193.530743 0.597E-03 0.463883 0.364E-02 0.014309 0.104E-03 1723.0235
41 -193.530802 0.585E-03 0.464250 0.357E-02 0.014319 0.101E-03 1767.2826
42 -193.530732 0.574E-03 0.463760 0.351E-02 0.014308 0.994E-04 1812.8083
43 -193.530823 0.568E-03 0.464212 0.346E-02 0.014326 0.988E-04 1861.2964
44 -193.530933 0.565E-03 0.464754 0.342E-02 0.014349 0.991E-04 1866.7944
45 -193.530909 0.555E-03 0.464782 0.336E-02 0.014340 0.975E-04 1882.6816
46 -193.530975 0.546E-03 0.465099 0.331E-02 0.014353 0.962E-04 1892.9168
47 -193.530926 0.537E-03 0.464852 0.324E-02 0.014343 0.946E-04 1941.4795
48 -193.530894 0.528E-03 0.464577 0.321E-02 0.014340 0.928E-04 1956.2537
49 -193.530932 0.519E-03 0.464778 0.315E-02 0.014347 0.912E-04 1969.5475
50 -193.531043 0.520E-03 0.465517 0.317E-02 0.014365 0.911E-04 1998.0494
51 -193.531068 0.512E-03 0.465666 0.312E-02 0.014369 0.894E-04 2015.5922
52 -193.530951 0.516E-03 0.464922 0.315E-02 0.014350 0.896E-04 2033.3924
53 -193.531148 0.543E-03 0.465964 0.327E-02 0.014388 0.956E-04 2041.5123
54 -193.531220 0.540E-03 0.466284 0.323E-02 0.014403 0.953E-04 2065.6199
55 -193.531313 0.538E-03 0.466918 0.324E-02 0.014417 0.945E-04 2074.7345
56 -193.531333 0.529E-03 0.466957 0.318E-02 0.014423 0.930E-04 2081.8297
58 -193.531306 0.508E-03 0.466801 0.306E-02 0.014420 0.893E-04 2102.0961
59 -193.531392 0.507E-03 0.467390 0.307E-02 0.014432 0.886E-04 2103.5199
60 -193.531393 0.498E-03 0.467400 0.301E-02 0.014433 0.871E-04 2116.2287
61 -193.531298 0.499E-03 0.466953 0.300E-02 0.014413 0.879E-04 2127.9080
62 -193.531319 0.491E-03 0.467018 0.295E-02 0.014418 0.866E-04 2142.3218
63 -193.531328 0.484E-03 0.467154 0.290E-02 0.014417 0.852E-04 2170.6024
64 -193.531296 0.477E-03 0.466920 0.287E-02 0.014413 0.839E-04 2173.2672
65 -193.531186 0.476E-03 0.466309 0.284E-02 0.014394 0.844E-04 2182.7874
67 -193.531076 0.469E-03 0.465649 0.280E-02 0.014375 0.831E-04 2202.1129
68 -193.531083 0.462E-03 0.465807 0.276E-02 0.014373 0.819E-04 2215.3698
69 -193.531018 0.460E-03 0.465452 0.275E-02 0.014360 0.816E-04 2233.7032
70 -193.531047 0.454E-03 0.465521 0.271E-02 0.014368 0.808E-04 2235.3323
71 -193.530969 0.454E-03 0.465110 0.270E-02 0.014353 0.810E-04 2262.0680
72 -193.531028 0.452E-03 0.465381 0.268E-02 0.014366 0.810E-04 2264.5441
73 -193.530926 0.457E-03 0.464720 0.272E-02 0.014351 0.814E-04 2276.9682
74 -193.531022 0.457E-03 0.465271 0.270E-02 0.014368 0.820E-04 2308.2951
76 -193.530951 0.457E-03 0.464772 0.270E-02 0.014358 0.821E-04 2322.2904
77 -193.530911 0.453E-03 0.464547 0.268E-02 0.014351 0.813E-04 2346.5171
78 -193.530835 0.454E-03 0.464120 0.268E-02 0.014337 0.814E-04 2353.3350
79 -193.530795 0.450E-03 0.463910 0.265E-02 0.014329 0.808E-04 2359.1580
80 -193.530741 0.447E-03 0.463587 0.264E-02 0.014320 0.803E-04 2382.8733
81 -193.530670 0.444E-03 0.463177 0.260E-02 0.014307 0.801E-04 2393.0881
82 -193.530823 0.465E-03 0.464099 0.273E-02 0.014333 0.832E-04 2407.8598
83 -193.530866 0.461E-03 0.464271 0.271E-02 0.014343 0.828E-04 2410.7632
84 -193.530868 0.455E-03 0.464218 0.267E-02 0.014345 0.818E-04 2426.7136
85 -193.530909 0.452E-03 0.464474 0.265E-02 0.014352 0.812E-04 2434.6864
86 -193.530893 0.447E-03 0.464394 0.262E-02 0.014349 0.803E-04 2451.1826
87 -193.530917 0.442E-03 0.464498 0.260E-02 0.014354 0.795E-04 2470.1044
88 -193.530893 0.438E-03 0.464432 0.257E-02 0.014348 0.788E-04 2478.2780
89 -193.530926 0.434E-03 0.464691 0.255E-02 0.014352 0.780E-04 2486.1438
90 -193.530910 0.430E-03 0.464586 0.252E-02 0.014349 0.772E-04 2491.2624
91 -193.530932 0.425E-03 0.464700 0.250E-02 0.014353 0.764E-04 2514.3292
92 -193.530982 0.427E-03 0.464920 0.250E-02 0.014365 0.768E-04 2527.2037
93 -193.530984 0.422E-03 0.464904 0.247E-02 0.014366 0.760E-04 2539.6648
94 -193.530969 0.418E-03 0.464899 0.245E-02 0.014360 0.754E-04 2544.8148
95 -193.531047 0.421E-03 0.465329 0.246E-02 0.014375 0.760E-04 2548.9229
96 -193.531077 0.417E-03 0.465558 0.244E-02 0.014379 0.753E-04 2572.0050
97 -193.531017 0.417E-03 0.465182 0.245E-02 0.014369 0.752E-04 2584.2499
98 -193.530932 0.422E-03 0.464694 0.247E-02 0.014353 0.760E-04 2588.0854
99 -193.530841 0.427E-03 0.464131 0.251E-02 0.014338 0.768E-04 2592.3431
100 -193.530821 0.424E-03 0.464050 0.248E-02 0.014333 0.761E-04 2604.1678
101 -193.530883 0.424E-03 0.464477 0.250E-02 0.014343 0.759E-04 2612.4642
103 -193.530807 0.420E-03 0.464039 0.248E-02 0.014329 0.751E-04 2630.0080
104 -193.530862 0.420E-03 0.464331 0.247E-02 0.014340 0.752E-04 2652.1032
105 -193.530845 0.416E-03 0.464194 0.245E-02 0.014338 0.745E-04 2667.9460
106 -193.530826 0.413E-03 0.464090 0.243E-02 0.014335 0.739E-04 2674.5565
107 -193.530862 0.410E-03 0.464186 0.241E-02 0.014344 0.738E-04 2681.5973
108 -193.530832 0.407E-03 0.464062 0.239E-02 0.014337 0.729E-04 2683.5645
109 -193.530779 0.406E-03 0.463752 0.239E-02 0.014328 0.729E-04 2697.3323
110 -193.530783 0.403E-03 0.463745 0.237E-02 0.014330 0.722E-04 2706.0222
111 -193.530715 0.405E-03 0.463341 0.238E-02 0.014318 0.725E-04 2718.4417
112 -193.530702 0.401E-03 0.463272 0.236E-02 0.014315 0.719E-04 2728.7808
113 -193.530742 0.400E-03 0.463505 0.235E-02 0.014322 0.716E-04 2740.6998
114 -193.530748 0.396E-03 0.463529 0.233E-02 0.014323 0.710E-04 2749.0547
115 -193.530730 0.393E-03 0.463396 0.231E-02 0.014321 0.704E-04 2761.5785
116 -193.530670 0.394E-03 0.463090 0.231E-02 0.014309 0.708E-04 2772.9749
117 -193.530615 0.395E-03 0.462778 0.232E-02 0.014299 0.707E-04 2776.3437
118 -193.530609 0.392E-03 0.462701 0.230E-02 0.014299 0.701E-04 2784.6069
119 -193.530567 0.391E-03 0.462436 0.230E-02 0.014292 0.699E-04 2786.3325
120 -193.530554 0.388E-03 0.462340 0.228E-02 0.014290 0.694E-04 2799.3647
122 -193.530518 0.383E-03 0.462155 0.225E-02 0.014283 0.684E-04 2810.2583
123 -193.530512 0.380E-03 0.462152 0.223E-02 0.014281 0.679E-04 2817.0037
124 -193.530583 0.383E-03 0.462487 0.224E-02 0.014296 0.690E-04 2830.4629
125 -193.530642 0.385E-03 0.462817 0.225E-02 0.014306 0.692E-04 2840.6253
126 -193.530702 0.384E-03 0.463195 0.225E-02 0.014316 0.689E-04 2859.0053
128 -193.530732 0.379E-03 0.463350 0.221E-02 0.014322 0.680E-04 2867.8432
129 -193.530708 0.376E-03 0.463227 0.220E-02 0.014318 0.676E-04 2871.9627
130 -193.530704 0.374E-03 0.463228 0.218E-02 0.014316 0.671E-04 2876.9695
131 -193.530668 0.372E-03 0.462981 0.218E-02 0.014311 0.668E-04 2885.4673
133 -193.530780 0.390E-03 0.463623 0.228E-02 0.014332 0.698E-04 2890.0927
134 -193.530773 0.387E-03 0.463558 0.226E-02 0.014331 0.692E-04 2894.3541
135 -193.530724 0.387E-03 0.463273 0.226E-02 0.014322 0.693E-04 2903.2765
136 -193.530761 0.384E-03 0.463413 0.225E-02 0.014332 0.687E-04 2912.1170
137 -193.530755 0.381E-03 0.463361 0.223E-02 0.014331 0.682E-04 2920.4155
138 -193.530781 0.379E-03 0.463521 0.222E-02 0.014336 0.679E-04 2934.9994
139 -193.530772 0.377E-03 0.463451 0.221E-02 0.014335 0.674E-04 2939.2327
141 -193.530778 0.372E-03 0.463500 0.218E-02 0.014336 0.667E-04 2946.9151
143 -193.530746 0.368E-03 0.463322 0.215E-02 0.014330 0.659E-04 2966.8022
144 -193.530764 0.365E-03 0.463383 0.214E-02 0.014335 0.652E-04 2974.4602
146 -193.530757 0.360E-03 0.463319 0.211E-02 0.014335 0.643E-04 2983.5944
147 -193.530764 0.358E-03 0.463373 0.210E-02 0.014335 0.639E-04 2994.4212
148 -193.530744 0.356E-03 0.463222 0.209E-02 0.014333 0.635E-04 3004.3770
150 -193.530751 0.352E-03 0.463285 0.206E-02 0.014333 0.628E-04 3009.9293
151 -193.530753 0.349E-03 0.463337 0.205E-02 0.014333 0.623E-04 3016.9807
152 -193.530719 0.349E-03 0.463124 0.205E-02 0.014327 0.622E-04 3031.3693
153 -193.530736 0.348E-03 0.463189 0.205E-02 0.014331 0.620E-04 3040.4067
154 -193.530709 0.347E-03 0.463050 0.204E-02 0.014326 0.618E-04 3052.2808
155 -193.530664 0.348E-03 0.462775 0.204E-02 0.014318 0.619E-04 3063.0338
156 -193.530649 0.346E-03 0.462667 0.203E-02 0.014316 0.615E-04 3068.2589
157 -193.530614 0.345E-03 0.462439 0.203E-02 0.014311 0.614E-04 3078.2716
158 -193.530651 0.345E-03 0.462681 0.203E-02 0.014316 0.612E-04 3086.3811
159 -193.530617 0.345E-03 0.462469 0.203E-02 0.014310 0.611E-04 3089.7047
160 -193.530620 0.342E-03 0.462473 0.202E-02 0.014312 0.608E-04 3100.4324
161 -193.530604 0.341E-03 0.462365 0.201E-02 0.014309 0.604E-04 3102.7917
162 -193.530588 0.339E-03 0.462234 0.200E-02 0.014308 0.601E-04 3110.1968
163 -193.530607 0.338E-03 0.462416 0.199E-02 0.014308 0.600E-04 3117.1327
165 -193.530598 0.334E-03 0.462346 0.197E-02 0.014307 0.593E-04 3130.3315
167 -193.530631 0.331E-03 0.462499 0.195E-02 0.014314 0.588E-04 3137.7606
168 -193.530595 0.331E-03 0.462265 0.195E-02 0.014309 0.587E-04 3143.7421
169 -193.530569 0.330E-03 0.462100 0.195E-02 0.014304 0.585E-04 3155.9530
170 -193.530538 0.329E-03 0.461911 0.195E-02 0.014299 0.584E-04 3163.7369
171 -193.530538 0.328E-03 0.461890 0.193E-02 0.014300 0.581E-04 3170.6516
172 -193.530541 0.326E-03 0.461895 0.193E-02 0.014301 0.578E-04 3184.9184
173 -193.530561 0.325E-03 0.462023 0.192E-02 0.014304 0.575E-04 3188.2960
174 -193.530583 0.324E-03 0.462165 0.191E-02 0.014307 0.573E-04 3197.4124
175 -193.530561 0.323E-03 0.462057 0.191E-02 0.014303 0.571E-04 3202.3397
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460 -193.530633 0.177E-03 0.462459 0.104E-02 0.014316 0.318E-04 4457.7438
462 -193.530654 0.180E-03 0.462579 0.105E-02 0.014320 0.322E-04 4462.5217
463 -193.530647 0.180E-03 0.462556 0.105E-02 0.014319 0.322E-04 4466.1633
465 -193.530657 0.179E-03 0.462632 0.105E-02 0.014320 0.321E-04 4467.6444
467 -193.530661 0.179E-03 0.462658 0.105E-02 0.014321 0.320E-04 4476.6502
473 -193.530643 0.177E-03 0.462555 0.104E-02 0.014317 0.317E-04 4484.7860
474 -193.530646 0.177E-03 0.462555 0.104E-02 0.014318 0.316E-04 4489.2613
475 -193.530635 0.177E-03 0.462502 0.103E-02 0.014316 0.317E-04 4494.0901
476 -193.530642 0.177E-03 0.462542 0.103E-02 0.014317 0.316E-04 4497.8820
479 -193.530627 0.176E-03 0.462446 0.103E-02 0.014315 0.315E-04 4503.3757
481 -193.530627 0.175E-03 0.462423 0.103E-02 0.014315 0.314E-04 4512.3482
483 -193.530624 0.175E-03 0.462395 0.102E-02 0.014315 0.312E-04 4516.4195
484 -193.530624 0.174E-03 0.462400 0.102E-02 0.014315 0.312E-04 4521.1030
485 -193.530629 0.174E-03 0.462433 0.102E-02 0.014316 0.311E-04 4531.1496
487 -193.530612 0.174E-03 0.462323 0.102E-02 0.014313 0.311E-04 4532.8908
489 -193.530615 0.173E-03 0.462340 0.101E-02 0.014314 0.310E-04 4544.1750
490 -193.530608 0.173E-03 0.462295 0.101E-02 0.014313 0.309E-04 4549.7775
493 -193.530604 0.172E-03 0.462289 0.101E-02 0.014312 0.308E-04 4561.2873
496 -193.530630 0.172E-03 0.462458 0.101E-02 0.014315 0.306E-04 4566.7575
497 -193.530629 0.171E-03 0.462442 0.100E-02 0.014315 0.306E-04 4574.7255
499 -193.530636 0.171E-03 0.462498 0.101E-02 0.014316 0.305E-04 4576.5921
504 -193.530632 0.170E-03 0.462461 0.998E-03 0.014316 0.303E-04 4583.8375
508 -193.530626 0.169E-03 0.462451 0.992E-03 0.014314 0.302E-04 4588.6768
511 -193.530624 0.169E-03 0.462465 0.989E-03 0.014313 0.301E-04 4594.7838
513 -193.530652 0.169E-03 0.462639 0.993E-03 0.014318 0.301E-04 4598.0719
515 -193.530642 0.169E-03 0.462581 0.990E-03 0.014316 0.301E-04 4601.3297
516 -193.530634 0.168E-03 0.462533 0.989E-03 0.014315 0.300E-04 4603.5017
519 -193.530612 0.168E-03 0.462410 0.987E-03 0.014311 0.300E-04 4611.0601
521 -193.530627 0.168E-03 0.462500 0.986E-03 0.014313 0.299E-04 4615.6016
524 -193.530622 0.167E-03 0.462465 0.981E-03 0.014313 0.298E-04 4621.4211
525 -193.530625 0.167E-03 0.462484 0.979E-03 0.014313 0.297E-04 4624.7368
527 -193.530639 0.167E-03 0.462548 0.979E-03 0.014316 0.297E-04 4628.2783
528 -193.530640 0.166E-03 0.462552 0.977E-03 0.014316 0.297E-04 4630.9145
530 -193.530639 0.166E-03 0.462534 0.972E-03 0.014316 0.296E-04 4638.4342
531 -193.530639 0.165E-03 0.462535 0.970E-03 0.014316 0.295E-04 4643.6434
533 -193.530621 0.165E-03 0.462426 0.971E-03 0.014313 0.295E-04 4648.2023
534 -193.530627 0.165E-03 0.462461 0.970E-03 0.014314 0.295E-04 4651.5613
535 -193.530631 0.165E-03 0.462482 0.968E-03 0.014315 0.294E-04 4660.8776
539 -193.530640 0.164E-03 0.462537 0.963E-03 0.014316 0.293E-04 4665.1357
541 -193.530638 0.164E-03 0.462527 0.960E-03 0.014316 0.292E-04 4670.5871
542 -193.530647 0.164E-03 0.462573 0.959E-03 0.014318 0.292E-04 4675.4900
544 -193.530653 0.163E-03 0.462637 0.957E-03 0.014318 0.291E-04 4682.5612
545 -193.530650 0.163E-03 0.462615 0.955E-03 0.014318 0.290E-04 4687.7048
547 -193.530645 0.162E-03 0.462586 0.952E-03 0.014317 0.289E-04 4692.9515
548 -193.530645 0.162E-03 0.462587 0.950E-03 0.014317 0.289E-04 4698.2576
552 -193.530631 0.161E-03 0.462538 0.945E-03 0.014314 0.288E-04 4705.6139
554 -193.530638 0.161E-03 0.462577 0.942E-03 0.014315 0.287E-04 4709.1486
556 -193.530645 0.161E-03 0.462622 0.941E-03 0.014316 0.287E-04 4715.0135
557 -193.530642 0.160E-03 0.462619 0.939E-03 0.014315 0.286E-04 4720.0185
558 -193.530638 0.160E-03 0.462602 0.938E-03 0.014314 0.286E-04 4725.3047
559 -193.530633 0.160E-03 0.462577 0.936E-03 0.014313 0.286E-04 4729.2170
560 -193.530645 0.160E-03 0.462643 0.937E-03 0.014315 0.286E-04 4739.2640
563 -193.530640 0.160E-03 0.462628 0.935E-03 0.014314 0.285E-04 4742.4463
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.431294291578406E-002
-------
.. >>>>> [ RES MEM : 11.255856 GB ] [ VIRT MEM : 22.263130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7606.559901 s ] [ CPU TIME: 955284.330990 s ] <<<<< ..
* Number of generators 5242877
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.255856 GB ] [ VIRT MEM : 22.263130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7606.665322 s ] [ CPU TIME: 955284.436277 s ] <<<<< ..
* Number of selectors 5242877
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8907403747917394
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.45070722
# PT2 -0.07992407 0.00015909
# rPT2 -0.07879626 0.00015685
#
# E+PT2 -193.53063128 0.00015909
# E+rPT2 -193.52950348 0.00015685
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 5.941069638973979E-003
E = -193.450707217254
Variance = 0.462564974001094 +/- 9.316121395359168E-004
PT norm = 0.119636712240784 +/- 1.188981981119984E-004
PT2 = -7.992406622331634E-002 +/- 1.590924319741484E-004
rPT2 = -7.879625985404806E-002 +/- 1.568474829048469E-004
E+PT2 = -193.530631283477 +/- 1.590924319741484E-004
E+rPT2 = -193.529503477108 +/- 1.568474829048469E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.015919414316
Vee = 219.377286243057
Vecp = 0.000000000000000E+000
T = 193.297909976961
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0864 -193.54807755
-0.0940 -193.54684485
-0.1019 -193.54621542
-0.1113 -193.54533189
-0.1240 -193.54573319
-0.1456 -193.54529043
-0.1783 -193.54519107
=========== ===================
* Number of unique alpha determinants 433524
* Number of unique beta determinants 433654
.. >>>>> [ RES MEM : 7.691875 GB ] [ VIRT MEM : 19.344101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7663.637138 s ] [ CPU TIME: 961433.839783 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 128
* Memory(Gb) 16.96386479958892
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4507072173 0.005941 0.201E-02
1 -193.4602528065 0.006085 0.137E-03
2 -193.4604097305 0.005982 0.762E-05
3 -193.4604329874 0.005963 0.103E-05
4 -193.4604359152 0.005956 0.143E-06
5 -193.4604363029 0.005952 0.192E-07
6 -193.4604363555 0.005951 0.295E-08
7 -193.4604363634 0.005951 0.461E-09
8 -193.4604363647 0.005952 0.748E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.585308 GB ] [ VIRT MEM : 33.299877 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7999.252657 s ] [ CPU TIME: 998518.595471 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.507126 GB ] [ VIRT MEM : 19.120171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8000.175253 s ] [ CPU TIME: 998521.982477 s ] <<<<< ..
* Energy of state 1 -193.4604363646860
* S^2 of state 1 0.5951677115440716E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 7.498341 GB ] [ VIRT MEM : 19.120171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8050.513947 s ] [ CPU TIME: 999063.045311 s ] <<<<< ..
* Number of generators 10485745
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.310730 GB ] [ VIRT MEM : 18.225437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8053.821126 s ] [ CPU TIME: 999283.008179 s ] <<<<< ..
* Number of selectors 10485745
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.4604363646860
.. >>>>> [ RES MEM : 8.943562 GB ] [ VIRT MEM : 19.965515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8058.620106 s ] [ CPU TIME: 999794.761535 s ] <<<<< ..
* Number of generators 10485745
* Number of comb teeth 100
.. >>>>> [ RES MEM : 8.922791 GB ] [ VIRT MEM : 19.944027 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8058.800166 s ] [ CPU TIME: 999794.941441 s ] <<<<< ..
* Number of selectors 10485745
* pt2_n_tasks_max 638
* Number of tasks 11360057
* Number of fragmented tasks 20083
* Number of threads for PT2 128
* Memory (Gb) 42.74824880119413
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.530519 0.416E-02 0.411883 0.249E-01 0.012349 0.714E-03 580.5892
4 -193.530286 0.281E-02 0.412074 0.167E-01 0.012254 0.492E-03 731.1330
5 -193.530551 0.214E-02 0.413898 0.128E-01 0.012296 0.374E-03 882.8018
6 -193.531796 0.217E-02 0.420669 0.125E-01 0.012525 0.387E-03 1034.2588
7 -193.531125 0.195E-02 0.416635 0.113E-01 0.012418 0.343E-03 1161.9226
8 -193.531639 0.176E-02 0.420874 0.107E-01 0.012474 0.300E-03 1318.9600
9 -193.531381 0.157E-02 0.419932 0.946E-02 0.012412 0.271E-03 1467.9298
10 -193.531639 0.142E-02 0.421241 0.855E-02 0.012460 0.247E-03 1483.2127
11 -193.531538 0.129E-02 0.420233 0.778E-02 0.012452 0.223E-03 1526.0834
12 -193.531301 0.119E-02 0.419162 0.713E-02 0.012399 0.210E-03 1625.1770
13 -193.531153 0.111E-02 0.418352 0.660E-02 0.012374 0.194E-03 1682.0548
14 -193.532541 0.175E-02 0.427080 0.108E-01 0.012602 0.293E-03 1791.3190
15 -193.532458 0.163E-02 0.426946 0.100E-01 0.012576 0.273E-03 1874.7834
16 -193.532416 0.152E-02 0.426722 0.939E-02 0.012566 0.256E-03 1885.2594
17 -193.532565 0.143E-02 0.427656 0.886E-02 0.012592 0.241E-03 1910.0418
18 -193.532351 0.137E-02 0.426277 0.846E-02 0.012556 0.230E-03 1993.2383
19 -193.532153 0.131E-02 0.425118 0.808E-02 0.012524 0.221E-03 2111.2026
20 -193.531891 0.127E-02 0.423775 0.778E-02 0.012472 0.215E-03 2232.5278
21 -193.531910 0.121E-02 0.423899 0.739E-02 0.012475 0.205E-03 2242.0200
22 -193.532069 0.116E-02 0.424881 0.712E-02 0.012502 0.197E-03 2294.6442
23 -193.531902 0.112E-02 0.423859 0.688E-02 0.012475 0.191E-03 2324.8792
24 -193.531663 0.110E-02 0.422439 0.674E-02 0.012433 0.187E-03 2382.8059
25 -193.531821 0.107E-02 0.423385 0.653E-02 0.012459 0.181E-03 2421.5389
26 -193.531968 0.104E-02 0.424519 0.637E-02 0.012478 0.175E-03 2446.2717
27 -193.532192 0.102E-02 0.426113 0.634E-02 0.012509 0.172E-03 2556.6559
28 -193.532224 0.986E-03 0.426231 0.612E-02 0.012516 0.165E-03 2667.1094
29 -193.532259 0.951E-03 0.426388 0.590E-02 0.012524 0.160E-03 2769.6117
30 -193.532404 0.931E-03 0.427316 0.578E-02 0.012547 0.156E-03 2874.1089
31 -193.532346 0.902E-03 0.427101 0.559E-02 0.012533 0.151E-03 2891.8148
32 -193.532250 0.877E-03 0.426307 0.545E-02 0.012524 0.147E-03 2992.1206
33 -193.532497 0.886E-03 0.427546 0.543E-02 0.012573 0.151E-03 3033.8927
34 -193.532482 0.857E-03 0.427578 0.526E-02 0.012567 0.146E-03 3139.2884
35 -193.532529 0.834E-03 0.427882 0.511E-02 0.012575 0.142E-03 3175.4870
36 -193.532342 0.832E-03 0.426792 0.509E-02 0.012542 0.142E-03 3226.6768
37 -193.532284 0.813E-03 0.426529 0.496E-02 0.012529 0.139E-03 3242.3195
38 -193.532249 0.792E-03 0.426311 0.483E-02 0.012524 0.136E-03 3278.9475
39 -193.532166 0.775E-03 0.425925 0.472E-02 0.012506 0.133E-03 3306.1069
40 -193.532155 0.756E-03 0.426051 0.460E-02 0.012499 0.130E-03 3348.5081
41 -193.532015 0.750E-03 0.425202 0.457E-02 0.012476 0.129E-03 3432.7006
42 -193.532148 0.743E-03 0.425992 0.452E-02 0.012499 0.128E-03 3525.2657
43 -193.532080 0.726E-03 0.425703 0.441E-02 0.012484 0.125E-03 3623.3509
44 -193.532132 0.711E-03 0.426239 0.434E-02 0.012487 0.122E-03 3630.8838
45 -193.532075 0.698E-03 0.425903 0.426E-02 0.012477 0.120E-03 3666.4427
46 -193.531982 0.688E-03 0.425326 0.420E-02 0.012462 0.118E-03 3682.3614
47 -193.531838 0.688E-03 0.424435 0.419E-02 0.012438 0.118E-03 3764.0640
48 -193.531789 0.675E-03 0.424214 0.411E-02 0.012427 0.116E-03 3797.1553
49 -193.531678 0.671E-03 0.423570 0.408E-02 0.012409 0.115E-03 3830.9605
50 -193.531653 0.658E-03 0.423467 0.401E-02 0.012403 0.113E-03 3885.6625
51 -193.531531 0.656E-03 0.422631 0.401E-02 0.012385 0.112E-03 3904.4944
52 -193.531553 0.644E-03 0.422703 0.394E-02 0.012390 0.110E-03 3936.2723
53 -193.531504 0.636E-03 0.422371 0.388E-02 0.012383 0.109E-03 3958.3868
54 -193.531585 0.629E-03 0.422885 0.384E-02 0.012396 0.108E-03 3996.1398
55 -193.531492 0.625E-03 0.422221 0.383E-02 0.012383 0.106E-03 4025.4294
56 -193.531459 0.614E-03 0.421983 0.377E-02 0.012378 0.105E-03 4041.3804
57 -193.531634 0.629E-03 0.423111 0.387E-02 0.012406 0.106E-03 4044.5316
58 -193.531669 0.619E-03 0.423266 0.381E-02 0.012413 0.105E-03 4076.2859
59 -193.531589 0.614E-03 0.422775 0.377E-02 0.012400 0.104E-03 4084.7265
60 -193.531751 0.625E-03 0.423749 0.384E-02 0.012427 0.106E-03 4112.9716
61 -193.531628 0.627E-03 0.422979 0.385E-02 0.012406 0.106E-03 4159.3660
62 -193.531775 0.634E-03 0.423721 0.386E-02 0.012436 0.109E-03 4168.8785
63 -193.531845 0.628E-03 0.424134 0.382E-02 0.012448 0.108E-03 4225.4914
65 -193.531848 0.622E-03 0.424057 0.376E-02 0.012451 0.107E-03 4253.9727
67 -193.531944 0.606E-03 0.424694 0.367E-02 0.012464 0.104E-03 4288.7064
68 -193.531935 0.597E-03 0.424480 0.362E-02 0.012468 0.103E-03 4316.3230
69 -193.531987 0.591E-03 0.424854 0.359E-02 0.012475 0.102E-03 4353.7162
70 -193.532035 0.584E-03 0.425044 0.354E-02 0.012485 0.101E-03 4362.9962
71 -193.531946 0.582E-03 0.424561 0.352E-02 0.012469 0.101E-03 4403.6865
72 -193.532014 0.578E-03 0.424960 0.349E-02 0.012481 0.100E-03 4408.9494
73 -193.532063 0.572E-03 0.425275 0.346E-02 0.012489 0.990E-04 4430.0701
74 -193.532083 0.565E-03 0.425336 0.341E-02 0.012494 0.978E-04 4482.6423
75 -193.532094 0.557E-03 0.425369 0.337E-02 0.012497 0.965E-04 4502.4634
76 -193.532069 0.551E-03 0.425317 0.332E-02 0.012491 0.954E-04 4518.8533
77 -193.532024 0.545E-03 0.425030 0.329E-02 0.012483 0.945E-04 4563.6500
78 -193.532026 0.539E-03 0.425066 0.326E-02 0.012483 0.933E-04 4582.3305
79 -193.532068 0.534E-03 0.425253 0.323E-02 0.012492 0.926E-04 4597.2074
80 -193.532058 0.528E-03 0.425168 0.319E-02 0.012491 0.914E-04 4648.3119
82 -193.532004 0.517E-03 0.424944 0.312E-02 0.012479 0.897E-04 4682.5288
83 -193.532050 0.513E-03 0.425305 0.310E-02 0.012484 0.887E-04 4684.5944
84 -193.532080 0.507E-03 0.425568 0.308E-02 0.012487 0.877E-04 4720.1459
85 -193.532060 0.502E-03 0.425483 0.304E-02 0.012482 0.868E-04 4734.1733
86 -193.532083 0.496E-03 0.425551 0.301E-02 0.012489 0.860E-04 4769.2264
87 -193.532082 0.491E-03 0.425530 0.297E-02 0.012489 0.850E-04 4800.6299
88 -193.532035 0.487E-03 0.425274 0.295E-02 0.012480 0.845E-04 4806.0937
89 -193.532081 0.482E-03 0.425528 0.292E-02 0.012489 0.835E-04 4828.7891
90 -193.532018 0.481E-03 0.425179 0.291E-02 0.012478 0.832E-04 4842.4826
91 -193.531981 0.477E-03 0.424939 0.289E-02 0.012472 0.825E-04 4899.4849
92 -193.531970 0.472E-03 0.424882 0.285E-02 0.012470 0.817E-04 4905.4269
93 -193.531960 0.467E-03 0.424787 0.282E-02 0.012470 0.808E-04 4939.2851
95 -193.531930 0.464E-03 0.424540 0.280E-02 0.012467 0.807E-04 4957.1001
96 -193.531947 0.460E-03 0.424566 0.277E-02 0.012472 0.800E-04 4988.5339
97 -193.531954 0.455E-03 0.424573 0.274E-02 0.012474 0.792E-04 5025.6096
98 -193.531971 0.448E-03 0.424682 0.270E-02 0.012476 0.780E-04 5035.0485
100 -193.532007 0.440E-03 0.424824 0.266E-02 0.012484 0.767E-04 5069.5425
101 -193.532032 0.437E-03 0.424962 0.263E-02 0.012489 0.761E-04 5072.6335
102 -193.531982 0.435E-03 0.424674 0.262E-02 0.012480 0.758E-04 5079.9512
103 -193.531942 0.433E-03 0.424436 0.261E-02 0.012473 0.754E-04 5112.7058
104 -193.531958 0.429E-03 0.424586 0.259E-02 0.012475 0.746E-04 5147.7486
105 -193.532030 0.431E-03 0.425018 0.260E-02 0.012486 0.748E-04 5183.1115
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718 -193.532177 0.156E-03 0.425744 0.931E-03 0.012516 0.272E-04 9949.1156
719 -193.532177 0.156E-03 0.425746 0.930E-03 0.012516 0.272E-04 9967.5933
723 -193.532189 0.155E-03 0.425804 0.926E-03 0.012519 0.270E-04 9973.9834
725 -193.532198 0.155E-03 0.425848 0.925E-03 0.012520 0.270E-04 9978.7162
726 -193.532186 0.155E-03 0.425775 0.927E-03 0.012518 0.271E-04 9988.1173
734 -193.532171 0.154E-03 0.425660 0.917E-03 0.012517 0.268E-04 9996.5818
735 -193.532175 0.153E-03 0.425687 0.916E-03 0.012517 0.267E-04 10009.3840
736 -193.532175 0.153E-03 0.425681 0.915E-03 0.012517 0.267E-04 10011.4056
738 -193.532182 0.153E-03 0.425715 0.914E-03 0.012519 0.267E-04 10014.4961
740 -193.532190 0.153E-03 0.425758 0.912E-03 0.012520 0.267E-04 10020.4027
741 -193.532198 0.153E-03 0.425799 0.912E-03 0.012522 0.267E-04 10024.6327
742 -193.532201 0.153E-03 0.425811 0.911E-03 0.012523 0.266E-04 10049.5121
746 -193.532203 0.152E-03 0.425807 0.910E-03 0.012523 0.266E-04 10056.3411
747 -193.532198 0.152E-03 0.425768 0.910E-03 0.012523 0.266E-04 10065.5065
748 -193.532214 0.153E-03 0.425865 0.914E-03 0.012525 0.267E-04 10071.5368
754 -193.532220 0.152E-03 0.425881 0.908E-03 0.012527 0.265E-04 10082.8698
758 -193.532222 0.151E-03 0.425898 0.904E-03 0.012527 0.264E-04 10094.5050
760 -193.532214 0.151E-03 0.425851 0.902E-03 0.012526 0.263E-04 10096.0653
761 -193.532210 0.151E-03 0.425832 0.901E-03 0.012525 0.263E-04 10105.8779
762 -193.532205 0.151E-03 0.425804 0.900E-03 0.012524 0.263E-04 10109.1744
764 -193.532201 0.150E-03 0.425774 0.898E-03 0.012524 0.262E-04 10114.7386
766 -193.532195 0.150E-03 0.425733 0.897E-03 0.012523 0.262E-04 10117.7391
769 -193.532187 0.150E-03 0.425692 0.894E-03 0.012521 0.261E-04 10128.8880
770 -193.532192 0.150E-03 0.425719 0.893E-03 0.012522 0.261E-04 10142.5696
773 -193.532193 0.149E-03 0.425722 0.889E-03 0.012522 0.260E-04 10150.2640
774 -193.532201 0.149E-03 0.425770 0.890E-03 0.012524 0.260E-04 10152.8597
775 -193.532195 0.149E-03 0.425740 0.889E-03 0.012523 0.260E-04 10165.0969
781 -193.532205 0.148E-03 0.425787 0.885E-03 0.012524 0.259E-04 10176.0172
786 -193.532221 0.147E-03 0.425879 0.879E-03 0.012527 0.257E-04 10189.7028
787 -193.532222 0.147E-03 0.425888 0.878E-03 0.012527 0.257E-04 10197.1061
789 -193.532219 0.147E-03 0.425870 0.876E-03 0.012527 0.256E-04 10200.0230
790 -193.532211 0.147E-03 0.425827 0.876E-03 0.012526 0.256E-04 10204.5289
792 -193.532199 0.147E-03 0.425753 0.876E-03 0.012524 0.256E-04 10206.3034
793 -193.532203 0.147E-03 0.425777 0.875E-03 0.012524 0.256E-04 10211.6354
795 -193.532219 0.147E-03 0.425877 0.876E-03 0.012527 0.256E-04 10226.4416
798 -193.532209 0.146E-03 0.425816 0.874E-03 0.012525 0.255E-04 10239.6750
799 -193.532219 0.147E-03 0.425873 0.874E-03 0.012527 0.255E-04 10243.4497
800 -193.532221 0.146E-03 0.425887 0.873E-03 0.012527 0.255E-04 10257.0336
805 -193.532222 0.146E-03 0.425893 0.870E-03 0.012527 0.254E-04 10272.7659
808 -193.532208 0.145E-03 0.425813 0.868E-03 0.012525 0.254E-04 10281.2123
810 -193.532219 0.145E-03 0.425883 0.868E-03 0.012527 0.253E-04 10286.6399
813 -193.532230 0.145E-03 0.425951 0.866E-03 0.012529 0.253E-04 10294.3139
817 -193.532232 0.144E-03 0.425976 0.863E-03 0.012529 0.252E-04 10303.4440
824 -193.532232 0.144E-03 0.425979 0.859E-03 0.012528 0.250E-04 10319.7653
826 -193.532234 0.143E-03 0.425996 0.857E-03 0.012529 0.250E-04 10328.4755
827 -193.532236 0.143E-03 0.426008 0.856E-03 0.012529 0.249E-04 10349.3723
835 -193.532224 0.142E-03 0.425937 0.850E-03 0.012527 0.247E-04 10351.7592
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.252731092332128E-002
-------
.. >>>>> [ RES MEM : 14.235882 GB ] [ VIRT MEM : 25.859150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18449.386735 s ] [ CPU TIME: 2320189.966838 s ] <<<<< ..
* Number of generators 10485745
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.235882 GB ] [ VIRT MEM : 25.859150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18449.630084 s ] [ CPU TIME: 2320190.210052 s ] <<<<< ..
* Number of selectors 10485745
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9019374256846552
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.46043636
# PT2 -0.07178916 0.00014208
# rPT2 -0.07090096 0.00014033
#
# E+PT2 -193.53222552 0.00014208
# E+rPT2 -193.53133733 0.00014033
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 5.951677115440716E-003
E = -193.460436364686
Variance = 0.425948599636451 +/- 8.490792720795959E-004
PT norm = 0.111925470395801 +/- 1.104978376866498E-004
PT2 = -7.178915968423816E-002 +/- 1.420831603497526E-004
rPT2 = -7.090096129730446E-002 +/- 1.403252621602743E-004
E+PT2 = -193.532225524370 +/- 1.420831603497526E-004
E+rPT2 = -193.531337325983 +/- 1.403252621602743E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.026335731520
Vee = 219.357970356285
Vecp = 0.000000000000000E+000
T = 193.317913033506
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0788 -193.54780556
-0.0864 -193.54792889
-0.0940 -193.54730226
-0.1019 -193.54677417
-0.1113 -193.54601961
-0.1240 -193.54611856
-0.1456 -193.54564402
=========== ===================
* Number of unique alpha determinants 715245
* Number of unique beta determinants 715176
.. >>>>> [ RES MEM : 12.827194 GB ] [ VIRT MEM : 25.680611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18638.799270 s ] [ CPU TIME: 2340285.325236 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 128
* Memory(Gb) 33.12941738218069
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4604363647 0.005952 0.200E-02
1 -193.4702801786 0.005815 0.228E-03
2 -193.4704764285 0.005766 0.839E-05
3 -193.4705028539 0.005798 0.108E-05
4 -193.4705061625 0.005806 0.181E-06
5 -193.4705066769 0.005801 0.275E-07
6 -193.4705067545 0.005798 0.473E-08
7 -193.4705067677 0.005798 0.787E-09
8 -193.4705067700 0.005799 0.127E-09
9 -193.4705067703 0.005799 0.225E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 33.785709 GB ] [ VIRT MEM : 53.868126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20076.108773 s ] [ CPU TIME: 2494894.065465 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.691902 GB ] [ VIRT MEM : 25.508732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20077.830782 s ] [ CPU TIME: 2494895.787340 s ] <<<<< ..
* Energy of state 1 -193.4705067703344
* S^2 of state 1 0.5798651387981397E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 12.683231 GB ] [ VIRT MEM : 25.508732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20175.402217 s ] [ CPU TIME: 2495856.297277 s ] <<<<< ..
* Number of generators 20971496
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.192177 GB ] [ VIRT MEM : 23.662308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20182.029548 s ] [ CPU TIME: 2496189.253516 s ] <<<<< ..
* Number of selectors 20971496
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.4705067703344
.. >>>>> [ RES MEM : 15.366840 GB ] [ VIRT MEM : 27.021519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20190.467163 s ] [ CPU TIME: 2496953.535407 s ] <<<<< ..
* Number of generators 20971496
* Number of comb teeth 100
.. >>>>> [ RES MEM : 15.366840 GB ] [ VIRT MEM : 27.021519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20190.902387 s ] [ CPU TIME: 2496953.970488 s ] <<<<< ..
* Number of selectors 20971496
* pt2_n_tasks_max 638
* Number of tasks 21851027
* Number of fragmented tasks 20326
* Number of threads for PT2 128
* Memory (Gb) 43.89160786539316
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.534023 0.302E-02 0.382921 0.193E-01 0.010886 0.489E-03 1118.3744
4 -193.534986 0.229E-02 0.389889 0.151E-01 0.011025 0.361E-03 1414.9592
5 -193.533870 0.210E-02 0.383629 0.132E-01 0.010825 0.346E-03 1719.7159
6 -193.534180 0.172E-02 0.386185 0.110E-01 0.010858 0.281E-03 2010.2958
7 -193.535529 0.202E-02 0.393514 0.120E-01 0.011114 0.356E-03 2239.3507
8 -193.535749 0.175E-02 0.395074 0.104E-01 0.011154 0.309E-03 2522.4997
9 -193.535297 0.161E-02 0.392324 0.959E-02 0.011077 0.283E-03 2808.8658
10 -193.535151 0.144E-02 0.391795 0.857E-02 0.011040 0.255E-03 2864.1197
11 -193.535587 0.137E-02 0.395375 0.855E-02 0.011086 0.235E-03 2937.8573
12 -193.535213 0.131E-02 0.393386 0.808E-02 0.011014 0.227E-03 3152.2400
13 -193.535515 0.124E-02 0.395715 0.779E-02 0.011052 0.212E-03 3249.5555
14 -193.535128 0.122E-02 0.392861 0.777E-02 0.011002 0.202E-03 3445.3260
15 -193.534939 0.115E-02 0.391626 0.733E-02 0.010973 0.190E-03 3622.1197
16 -193.534503 0.116E-02 0.388984 0.736E-02 0.010899 0.192E-03 3624.6566
17 -193.534729 0.111E-02 0.390478 0.707E-02 0.010934 0.184E-03 3698.0143
18 -193.534871 0.106E-02 0.391306 0.672E-02 0.010961 0.175E-03 3869.9918
19 -193.535133 0.103E-02 0.392907 0.656E-02 0.011007 0.172E-03 4108.9092
20 -193.534748 0.106E-02 0.390687 0.662E-02 0.010940 0.177E-03 4350.8566
21 -193.534978 0.103E-02 0.392327 0.650E-02 0.010973 0.172E-03 4365.3522
22 -193.534886 0.986E-03 0.391410 0.627E-02 0.010968 0.164E-03 4463.7551
23 -193.534557 0.998E-03 0.389668 0.621E-02 0.010906 0.169E-03 4520.1381
24 -193.534710 0.967E-03 0.390427 0.599E-02 0.010937 0.165E-03 4612.5522
25 -193.534791 0.931E-03 0.390893 0.577E-02 0.010951 0.159E-03 4683.0534
26 -193.534567 0.923E-03 0.389416 0.574E-02 0.010917 0.156E-03 4715.3282
27 -193.534465 0.893E-03 0.388706 0.557E-02 0.010902 0.151E-03 4935.1685
28 -193.534389 0.864E-03 0.388483 0.537E-02 0.010882 0.147E-03 5146.2950
29 -193.534364 0.834E-03 0.388121 0.519E-02 0.010883 0.142E-03 5330.1705
30 -193.534288 0.809E-03 0.387665 0.504E-02 0.010870 0.137E-03 5515.8844
31 -193.534138 0.796E-03 0.386690 0.497E-02 0.010846 0.135E-03 5567.1870
32 -193.534268 0.781E-03 0.387677 0.491E-02 0.010864 0.131E-03 5762.6967
33 -193.534127 0.770E-03 0.386959 0.481E-02 0.010837 0.130E-03 5830.6817
34 -193.534073 0.748E-03 0.386660 0.466E-02 0.010827 0.127E-03 6030.2462
35 -193.534070 0.727E-03 0.386643 0.453E-02 0.010827 0.123E-03 6133.3260
36 -193.534068 0.706E-03 0.386859 0.440E-02 0.010821 0.120E-03 6224.2400
37 -193.534082 0.687E-03 0.386957 0.429E-02 0.010822 0.117E-03 6298.3728
38 -193.534246 0.689E-03 0.387903 0.429E-02 0.010851 0.117E-03 6318.6613
39 -193.534223 0.671E-03 0.387804 0.418E-02 0.010846 0.114E-03 6408.6949
40 -193.534154 0.658E-03 0.387335 0.410E-02 0.010834 0.112E-03 6481.0708
41 -193.534081 0.646E-03 0.387073 0.400E-02 0.010817 0.110E-03 6632.4440
42 -193.533993 0.636E-03 0.386637 0.393E-02 0.010799 0.109E-03 6816.5354
43 -193.533914 0.626E-03 0.386310 0.385E-02 0.010781 0.108E-03 7003.5430
44 -193.534051 0.627E-03 0.387372 0.391E-02 0.010798 0.107E-03 7020.0197
45 -193.534126 0.618E-03 0.387790 0.385E-02 0.010812 0.106E-03 7101.0201
46 -193.534044 0.610E-03 0.387338 0.379E-02 0.010798 0.104E-03 7126.2266
47 -193.533974 0.601E-03 0.386895 0.373E-02 0.010786 0.103E-03 7286.5631
48 -193.533911 0.592E-03 0.386503 0.367E-02 0.010775 0.102E-03 7347.9513
49 -193.533840 0.584E-03 0.386197 0.361E-02 0.010760 0.101E-03 7412.0063
50 -193.533872 0.573E-03 0.386405 0.354E-02 0.010765 0.986E-04 7490.6682
51 -193.533831 0.564E-03 0.386117 0.349E-02 0.010760 0.968E-04 7559.6877
52 -193.533790 0.555E-03 0.385826 0.344E-02 0.010754 0.951E-04 7659.0697
53 -193.533734 0.547E-03 0.385412 0.340E-02 0.010747 0.936E-04 7679.4967
54 -193.533727 0.538E-03 0.385612 0.335E-02 0.010740 0.922E-04 7775.2561
55 -193.533734 0.528E-03 0.385821 0.330E-02 0.010737 0.905E-04 7833.4162
56 -193.533779 0.521E-03 0.386143 0.326E-02 0.010743 0.892E-04 7871.4921
57 -193.533930 0.533E-03 0.386942 0.330E-02 0.010772 0.922E-04 7879.7518
58 -193.533932 0.524E-03 0.387012 0.324E-02 0.010771 0.906E-04 7960.8886
59 -193.534045 0.527E-03 0.387640 0.325E-02 0.010791 0.913E-04 7965.1878
60 -193.534089 0.522E-03 0.387991 0.322E-02 0.010795 0.899E-04 8011.6705
61 -193.534010 0.519E-03 0.387533 0.320E-02 0.010781 0.895E-04 8052.8789
62 -193.534071 0.514E-03 0.387860 0.317E-02 0.010792 0.888E-04 8116.2039
63 -193.534206 0.524E-03 0.388700 0.323E-02 0.010814 0.900E-04 8218.7964
64 -193.534191 0.516E-03 0.388732 0.318E-02 0.010808 0.888E-04 8235.3605
65 -193.534142 0.510E-03 0.388354 0.315E-02 0.010802 0.877E-04 8260.5589
66 -193.534038 0.513E-03 0.387686 0.317E-02 0.010785 0.880E-04 8264.7179
67 -193.534050 0.505E-03 0.387738 0.313E-02 0.010788 0.867E-04 8316.8052
68 -193.534093 0.501E-03 0.387946 0.310E-02 0.010797 0.860E-04 8377.9116
69 -193.533993 0.504E-03 0.387344 0.311E-02 0.010780 0.864E-04 8457.0779
70 -193.534045 0.499E-03 0.387636 0.308E-02 0.010789 0.857E-04 8470.6080
71 -193.534086 0.494E-03 0.387822 0.304E-02 0.010798 0.849E-04 8562.6556
72 -193.534092 0.487E-03 0.387881 0.300E-02 0.010798 0.837E-04 8566.7601
73 -193.534124 0.481E-03 0.387981 0.296E-02 0.010806 0.832E-04 8605.4316
74 -193.534019 0.487E-03 0.387293 0.300E-02 0.010789 0.837E-04 8721.9356
75 -193.534051 0.481E-03 0.387522 0.297E-02 0.010794 0.827E-04 8749.9176
76 -193.534138 0.483E-03 0.388000 0.297E-02 0.010810 0.831E-04 8790.0984
77 -193.534124 0.476E-03 0.387980 0.293E-02 0.010805 0.821E-04 8869.9526
78 -193.534047 0.477E-03 0.387464 0.293E-02 0.010793 0.820E-04 8927.8156
79 -193.533979 0.475E-03 0.387008 0.293E-02 0.010783 0.816E-04 8928.9984
80 -193.533958 0.472E-03 0.386871 0.291E-02 0.010780 0.810E-04 9031.1265
81 -193.533898 0.470E-03 0.386526 0.289E-02 0.010769 0.807E-04 9068.5831
82 -193.533925 0.465E-03 0.386699 0.286E-02 0.010774 0.798E-04 9098.2258
83 -193.533929 0.459E-03 0.386714 0.283E-02 0.010775 0.788E-04 9137.0167
84 -193.533916 0.454E-03 0.386621 0.280E-02 0.010772 0.779E-04 9194.1758
85 -193.533899 0.449E-03 0.386564 0.276E-02 0.010769 0.771E-04 9209.7176
86 -193.533846 0.447E-03 0.386145 0.276E-02 0.010762 0.765E-04 9282.2774
87 -193.533827 0.441E-03 0.385978 0.272E-02 0.010760 0.755E-04 9336.6469
88 -193.533815 0.436E-03 0.385841 0.270E-02 0.010760 0.746E-04 9351.9490
89 -193.533783 0.432E-03 0.385632 0.267E-02 0.010755 0.739E-04 9406.4277
90 -193.533698 0.436E-03 0.385137 0.269E-02 0.010740 0.746E-04 9416.0976
91 -193.533740 0.433E-03 0.385411 0.268E-02 0.010747 0.740E-04 9509.5074
92 -193.533831 0.438E-03 0.385950 0.270E-02 0.010763 0.749E-04 9539.0566
93 -193.533936 0.446E-03 0.386622 0.275E-02 0.010779 0.760E-04 9580.4825
94 -193.533928 0.441E-03 0.386563 0.273E-02 0.010778 0.752E-04 9615.8073
95 -193.533877 0.438E-03 0.386208 0.271E-02 0.010770 0.746E-04 9651.1848
96 -193.533880 0.434E-03 0.386254 0.268E-02 0.010770 0.738E-04 9680.7360
97 -193.533963 0.437E-03 0.386753 0.270E-02 0.010784 0.744E-04 9755.0051
98 -193.533948 0.433E-03 0.386614 0.268E-02 0.010783 0.737E-04 9766.4322
99 -193.534015 0.434E-03 0.387104 0.270E-02 0.010792 0.735E-04 9769.1833
100 -193.534088 0.436E-03 0.387523 0.270E-02 0.010804 0.739E-04 9819.7589
101 -193.534062 0.432E-03 0.387339 0.268E-02 0.010801 0.732E-04 9842.6788
102 -193.534104 0.430E-03 0.387530 0.266E-02 0.010809 0.732E-04 9856.1538
103 -193.534156 0.429E-03 0.387819 0.265E-02 0.010819 0.731E-04 9913.8146
104 -193.534219 0.430E-03 0.388153 0.264E-02 0.010831 0.734E-04 9973.7291
105 -193.534185 0.427E-03 0.387996 0.262E-02 0.010824 0.730E-04 10032.6313
106 -193.534232 0.425E-03 0.388290 0.261E-02 0.010832 0.728E-04 10038.0616
107 -193.534215 0.422E-03 0.388209 0.259E-02 0.010828 0.722E-04 10080.1811
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1118 -193.533869 0.132E-03 0.386356 0.796E-03 0.010757 0.226E-04 21275.5529
1123 -193.533860 0.131E-03 0.386301 0.794E-03 0.010755 0.225E-04 21315.8178
1127 -193.533859 0.131E-03 0.386295 0.792E-03 0.010755 0.225E-04 21336.7047
1133 -193.533875 0.131E-03 0.386391 0.791E-03 0.010758 0.224E-04 21364.8686
1142 -193.533856 0.129E-03 0.386273 0.783E-03 0.010755 0.222E-04 21395.7580
1144 -193.533859 0.129E-03 0.386293 0.783E-03 0.010755 0.222E-04 21405.9685
1145 -193.533865 0.129E-03 0.386325 0.783E-03 0.010756 0.222E-04 21415.7604
1147 -193.533864 0.129E-03 0.386311 0.782E-03 0.010756 0.222E-04 21423.4836
1152 -193.533860 0.129E-03 0.386298 0.781E-03 0.010756 0.221E-04 21452.8862
1159 -193.533854 0.129E-03 0.386249 0.778E-03 0.010755 0.221E-04 21482.7781
1162 -193.533855 0.128E-03 0.386265 0.777E-03 0.010755 0.220E-04 21495.4194
1163 -193.533855 0.128E-03 0.386267 0.777E-03 0.010755 0.220E-04 21505.7521
1165 -193.533852 0.128E-03 0.386252 0.776E-03 0.010754 0.220E-04 21509.9598
1169 -193.533856 0.128E-03 0.386287 0.774E-03 0.010755 0.219E-04 21538.8116
1175 -193.533857 0.127E-03 0.386295 0.772E-03 0.010755 0.219E-04 21572.0427
1178 -193.533862 0.127E-03 0.386329 0.770E-03 0.010756 0.218E-04 21586.0679
1179 -193.533861 0.127E-03 0.386323 0.770E-03 0.010755 0.218E-04 21596.6490
1188 -193.533859 0.127E-03 0.386310 0.771E-03 0.010755 0.219E-04 21624.8014
1192 -193.533850 0.127E-03 0.386246 0.770E-03 0.010754 0.218E-04 21658.1281
1193 -193.533851 0.127E-03 0.386252 0.770E-03 0.010754 0.218E-04 21677.4658
1196 -193.533851 0.127E-03 0.386247 0.768E-03 0.010754 0.218E-04 21683.9566
1202 -193.533854 0.126E-03 0.386264 0.766E-03 0.010754 0.217E-04 21710.2730
1203 -193.533855 0.126E-03 0.386274 0.765E-03 0.010755 0.217E-04 21751.4147
1216 -193.533878 0.125E-03 0.386406 0.761E-03 0.010759 0.215E-04 21754.5699
1217 -193.533875 0.125E-03 0.386388 0.760E-03 0.010758 0.215E-04 21756.1404
1222 -193.533881 0.125E-03 0.386422 0.758E-03 0.010759 0.215E-04 21757.2835
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.075931268555332E-002
-------
.. >>>>> [ RES MEM : 15.860229 GB ] [ VIRT MEM : 28.305676 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42024.209061 s ] [ CPU TIME: 5268531.853134 s ] <<<<< ..
* Number of generators 20971496
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.860229 GB ] [ VIRT MEM : 28.305676 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42024.690082 s ] [ CPU TIME: 5268532.333981 s ] <<<<< ..
* Number of selectors 20971496
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9135037962883173
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.47050677
# PT2 -0.06337458 0.00012503
# rPT2 -0.06269997 0.00012370
#
# E+PT2 -193.53388135 0.00012503
# E+rPT2 -193.53320674 0.00012370
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 5.798651387981397E-003
E = -193.470506770334
Variance = 0.386421748278768 +/- 7.583779756540798E-004
PT norm = 0.103727106802192 +/- 1.034070021754517E-004
PT2 = -6.337457826767906E-002 +/- 1.250315714199263E-004
rPT2 = -6.269996968842656E-002 +/- 1.237006375807922E-004
E+PT2 = -193.533881348602 +/- 1.250315714199263E-004
E+rPT2 = -193.533206740023 +/- 1.237006375807922E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.037103747646
Vee = 219.338272380413
Vecp = 0.000000000000000E+000
T = 193.338308619856
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0709 -193.54749918
-0.0788 -193.54763691
-0.0864 -193.54776146
-0.0940 -193.54742941
-0.1019 -193.54705269
-0.1113 -193.54646197
-0.1240 -193.54642910
=========== ===================
* Number of unique alpha determinants 1199613
* Number of unique beta determinants 1199998
.. >>>>> [ RES MEM : 23.757137 GB ] [ VIRT MEM : 38.654411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42757.047210 s ] [ CPU TIME: 5344458.274878 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 128
* Memory(Gb) 65.04885390028358
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4705067703 0.005799 0.194E-02
1 -193.4804813273 0.005451 0.196E-03
2 -193.4806652563 0.005407 0.798E-05
3 -193.4806906218 0.005432 0.121E-05
4 -193.4806943159 0.005434 0.200E-06
5 -193.4806949011 0.005426 0.332E-07
6 -193.4806949982 0.005423 0.599E-08
7 -193.4806950158 0.005424 0.101E-08
8 -193.4806950188 0.005424 0.185E-09
9 -193.4806950194 0.005424 0.356E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 65.650402 GB ] [ VIRT MEM : 95.029427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48021.854076 s ] [ CPU TIME: 5897205.283412 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.462849 GB ] [ VIRT MEM : 38.310658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48025.324822 s ] [ CPU TIME: 5897208.752152 s ] <<<<< ..
* Energy of state 1 -193.4806950193951
* S^2 of state 1 0.5423805047650387E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 23.455547 GB ] [ VIRT MEM : 38.310658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48226.411508 s ] [ CPU TIME: 5899124.885788 s ] <<<<< ..
* Number of generators 41942970
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.232670 GB ] [ VIRT MEM : 34.633667 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48240.015725 s ] [ CPU TIME: 5899597.616182 s ] <<<<< ..
* Number of selectors 41942970
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.4806950193951
.. >>>>> [ RES MEM : 28.580265 GB ] [ VIRT MEM : 41.348347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48271.927848 s ] [ CPU TIME: 5902927.973572 s ] <<<<< ..
* Number of generators 41942970
* Number of comb teeth 100
.. >>>>> [ RES MEM : 28.580265 GB ] [ VIRT MEM : 41.348347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48272.870628 s ] [ CPU TIME: 5902928.916163 s ] <<<<< ..
* Number of selectors 41942970
* pt2_n_tasks_max 638
* Number of tasks 42847468
* Number of fragmented tasks 20881
* Number of threads for PT2 128
* Memory (Gb) 46.17832502685487
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.538724 0.135E-02 0.364640 0.104E-01 0.009538 0.169E-03 2265.5460
4 -193.540240 0.190E-02 0.371881 0.106E-01 0.009860 0.372E-03 2849.7566
5 -193.540473 0.146E-02 0.372535 0.804E-02 0.009924 0.289E-03 3427.3713
6 -193.539261 0.173E-02 0.365486 0.986E-02 0.009716 0.319E-03 4027.0747
7 -193.539122 0.146E-02 0.364881 0.828E-02 0.009684 0.270E-03 4516.0264
8 -193.538485 0.142E-02 0.361317 0.803E-02 0.009567 0.262E-03 5090.7500
9 -193.537817 0.142E-02 0.358171 0.776E-02 0.009434 0.267E-03 5666.0581
10 -193.537545 0.130E-02 0.357182 0.699E-02 0.009373 0.246E-03 5799.7668
11 -193.537937 0.124E-02 0.359801 0.685E-02 0.009436 0.232E-03 5938.0820
12 -193.537471 0.122E-02 0.356820 0.694E-02 0.009358 0.226E-03 6418.1694
13 -193.536897 0.127E-02 0.353323 0.730E-02 0.009263 0.229E-03 6632.2326
14 -193.536621 0.121E-02 0.351673 0.696E-02 0.009216 0.217E-03 6999.4901
15 -193.536737 0.113E-02 0.352530 0.653E-02 0.009231 0.202E-03 7303.6095
16 -193.536527 0.107E-02 0.351073 0.628E-02 0.009200 0.192E-03 7306.1639
17 -193.536166 0.107E-02 0.348979 0.626E-02 0.009134 0.192E-03 7474.5363
18 -193.536116 0.101E-02 0.348540 0.591E-02 0.009128 0.181E-03 7829.0035
19 -193.536235 0.963E-03 0.349416 0.566E-02 0.009144 0.171E-03 8291.8464
20 -193.535799 0.101E-02 0.346770 0.599E-02 0.009070 0.179E-03 8759.5224
21 -193.535594 0.986E-03 0.345533 0.583E-02 0.009036 0.173E-03 8814.2466
22 -193.535263 0.998E-03 0.343316 0.599E-02 0.008985 0.173E-03 9021.5582
23 -193.535175 0.957E-03 0.342877 0.574E-02 0.008969 0.166E-03 9133.9274
24 -193.535463 0.961E-03 0.344776 0.582E-02 0.009014 0.165E-03 9438.7618
25 -193.535530 0.924E-03 0.345110 0.559E-02 0.009027 0.159E-03 9594.6032
26 -193.535446 0.891E-03 0.344584 0.539E-02 0.009014 0.153E-03 9686.0907
27 -193.535609 0.873E-03 0.345292 0.524E-02 0.009047 0.151E-03 10114.6642
28 -193.535403 0.866E-03 0.344054 0.520E-02 0.009014 0.150E-03 10546.6765
29 -193.535669 0.877E-03 0.345485 0.522E-02 0.009063 0.153E-03 10959.8691
30 -193.535570 0.853E-03 0.344821 0.508E-02 0.009047 0.148E-03 11385.0420
31 -193.535386 0.845E-03 0.343609 0.506E-02 0.009019 0.146E-03 11448.6056
32 -193.535887 0.962E-03 0.346529 0.572E-02 0.009106 0.167E-03 11816.3947
33 -193.535896 0.932E-03 0.346465 0.554E-02 0.009111 0.162E-03 11951.3086
34 -193.535772 0.913E-03 0.345913 0.541E-02 0.009086 0.159E-03 12359.6754
35 -193.535977 0.910E-03 0.347025 0.537E-02 0.009124 0.159E-03 12463.6354
36 -193.535909 0.887E-03 0.346844 0.522E-02 0.009106 0.155E-03 12638.7328
37 -193.536192 0.908E-03 0.348611 0.538E-02 0.009152 0.158E-03 12732.3612
38 -193.536082 0.891E-03 0.348012 0.527E-02 0.009131 0.155E-03 12866.1180
39 -193.536142 0.870E-03 0.348552 0.516E-02 0.009138 0.151E-03 12943.4071
40 -193.536092 0.849E-03 0.348302 0.503E-02 0.009129 0.148E-03 13060.8710
41 -193.535898 0.851E-03 0.346856 0.512E-02 0.009103 0.146E-03 13334.6442
42 -193.535925 0.831E-03 0.346957 0.500E-02 0.009110 0.143E-03 13609.4629
43 -193.535734 0.834E-03 0.345673 0.505E-02 0.009080 0.143E-03 13949.3042
44 -193.535677 0.817E-03 0.345388 0.495E-02 0.009069 0.140E-03 14040.2268
45 -193.535671 0.799E-03 0.345326 0.484E-02 0.009069 0.137E-03 14227.7679
46 -193.535650 0.781E-03 0.345220 0.473E-02 0.009064 0.134E-03 14242.7969
47 -193.535665 0.765E-03 0.345342 0.464E-02 0.009066 0.131E-03 14579.4386
48 -193.535721 0.750E-03 0.345748 0.456E-02 0.009074 0.128E-03 14670.0138
49 -193.535698 0.735E-03 0.345653 0.446E-02 0.009070 0.126E-03 14753.9169
50 -193.535730 0.721E-03 0.345898 0.438E-02 0.009073 0.123E-03 14964.7278
51 -193.535784 0.710E-03 0.346304 0.432E-02 0.009081 0.121E-03 15116.8707
52 -193.535636 0.712E-03 0.345392 0.434E-02 0.009056 0.121E-03 15224.4764
53 -193.535629 0.698E-03 0.345439 0.425E-02 0.009053 0.119E-03 15315.7465
54 -193.535639 0.685E-03 0.345562 0.418E-02 0.009052 0.117E-03 15452.7599
55 -193.535701 0.675E-03 0.345982 0.412E-02 0.009061 0.115E-03 15533.8223
56 -193.535535 0.684E-03 0.344935 0.418E-02 0.009034 0.116E-03 15580.6722
57 -193.535619 0.678E-03 0.345407 0.414E-02 0.009049 0.115E-03 15604.9786
58 -193.535747 0.678E-03 0.346122 0.413E-02 0.009072 0.115E-03 15778.4060
59 -193.535722 0.667E-03 0.345870 0.407E-02 0.009070 0.113E-03 15786.1424
60 -193.535687 0.657E-03 0.345611 0.401E-02 0.009065 0.112E-03 15888.0855
61 -193.535593 0.653E-03 0.345035 0.398E-02 0.009050 0.111E-03 15980.5989
62 -193.535531 0.645E-03 0.344780 0.393E-02 0.009037 0.110E-03 16050.3925
63 -193.535602 0.639E-03 0.345212 0.389E-02 0.009049 0.109E-03 16253.7538
64 -193.535618 0.629E-03 0.345308 0.383E-02 0.009051 0.107E-03 16296.3439
65 -193.535660 0.620E-03 0.345627 0.378E-02 0.009056 0.105E-03 16339.9935
67 -193.535528 0.609E-03 0.344737 0.372E-02 0.009036 0.103E-03 16424.3982
68 -193.535541 0.600E-03 0.344843 0.367E-02 0.009037 0.102E-03 16557.5968
69 -193.535599 0.594E-03 0.345269 0.364E-02 0.009045 0.101E-03 16684.0845
70 -193.535692 0.593E-03 0.345742 0.362E-02 0.009063 0.101E-03 16714.3593
71 -193.535581 0.595E-03 0.344910 0.366E-02 0.009049 0.100E-03 16878.7722
72 -193.535634 0.589E-03 0.345255 0.363E-02 0.009058 0.992E-04 16933.9780
73 -193.535649 0.581E-03 0.345376 0.358E-02 0.009059 0.979E-04 16937.5610
74 -193.535548 0.582E-03 0.344678 0.360E-02 0.009045 0.977E-04 17177.7509
75 -193.535583 0.575E-03 0.344833 0.355E-02 0.009051 0.966E-04 17230.3728
76 -193.535596 0.567E-03 0.344906 0.351E-02 0.009054 0.953E-04 17322.8441
77 -193.535544 0.562E-03 0.344545 0.348E-02 0.009046 0.944E-04 17444.5728
78 -193.535570 0.556E-03 0.344693 0.344E-02 0.009050 0.933E-04 17524.9700
79 -193.535482 0.556E-03 0.344136 0.344E-02 0.009036 0.932E-04 17567.8328
80 -193.535599 0.561E-03 0.344968 0.349E-02 0.009053 0.937E-04 17735.8478
81 -193.535628 0.555E-03 0.345164 0.345E-02 0.009057 0.926E-04 17826.7062
82 -193.535727 0.557E-03 0.345810 0.347E-02 0.009073 0.929E-04 17964.8192
83 -193.535815 0.557E-03 0.346336 0.347E-02 0.009088 0.930E-04 17994.2149
84 -193.535731 0.557E-03 0.345823 0.346E-02 0.009074 0.929E-04 18121.7342
85 -193.535726 0.550E-03 0.345722 0.343E-02 0.009076 0.918E-04 18178.0672
86 -193.535727 0.544E-03 0.345671 0.339E-02 0.009077 0.907E-04 18274.0588
87 -193.535742 0.539E-03 0.345701 0.335E-02 0.009081 0.900E-04 18399.0416
88 -193.535718 0.533E-03 0.345538 0.332E-02 0.009078 0.890E-04 18432.3707
89 -193.535728 0.527E-03 0.345562 0.328E-02 0.009081 0.881E-04 18521.2550
90 -193.535632 0.530E-03 0.344920 0.331E-02 0.009067 0.882E-04 18557.4392
91 -193.535602 0.525E-03 0.344793 0.327E-02 0.009060 0.875E-04 18776.8126
92 -193.535641 0.521E-03 0.344970 0.324E-02 0.009068 0.869E-04 18849.8350
93 -193.535609 0.516E-03 0.344834 0.321E-02 0.009061 0.863E-04 18926.2181
94 -193.535535 0.516E-03 0.344358 0.321E-02 0.009049 0.862E-04 18990.7413
95 -193.535497 0.512E-03 0.344117 0.319E-02 0.009043 0.855E-04 19050.7927
96 -193.535461 0.508E-03 0.343944 0.316E-02 0.009035 0.849E-04 19131.1662
97 -193.535445 0.503E-03 0.343863 0.312E-02 0.009032 0.840E-04 19190.0206
98 -193.535533 0.505E-03 0.344370 0.313E-02 0.009048 0.846E-04 19247.6714
99 -193.535505 0.501E-03 0.344197 0.311E-02 0.009043 0.839E-04 19262.9804
100 -193.535522 0.496E-03 0.344326 0.308E-02 0.009045 0.830E-04 19384.2706
101 -193.535492 0.492E-03 0.344193 0.305E-02 0.009039 0.824E-04 19402.9966
102 -193.535453 0.489E-03 0.343903 0.303E-02 0.009034 0.818E-04 19417.7160
103 -193.535468 0.484E-03 0.344026 0.301E-02 0.009036 0.810E-04 19556.0526
104 -193.535419 0.482E-03 0.343757 0.299E-02 0.009026 0.808E-04 19682.8459
105 -193.535459 0.479E-03 0.344028 0.298E-02 0.009032 0.802E-04 19780.2109
106 -193.535405 0.478E-03 0.343704 0.297E-02 0.009023 0.801E-04 19810.4337
107 -193.535361 0.475E-03 0.343464 0.295E-02 0.009015 0.797E-04 19890.0839
108 -193.535320 0.473E-03 0.343209 0.293E-02 0.009008 0.793E-04 19940.1282
109 -193.535309 0.468E-03 0.343105 0.291E-02 0.009007 0.785E-04 19989.3338
110 -193.535338 0.465E-03 0.343317 0.289E-02 0.009011 0.779E-04 20065.6708
111 -193.535384 0.463E-03 0.343618 0.288E-02 0.009018 0.776E-04 20150.7532
112 -193.535379 0.459E-03 0.343629 0.285E-02 0.009016 0.769E-04 20175.7568
113 -193.535369 0.455E-03 0.343543 0.283E-02 0.009015 0.761E-04 20275.8836
114 -193.535343 0.452E-03 0.343353 0.281E-02 0.009011 0.756E-04 20404.0442
115 -193.535335 0.448E-03 0.343289 0.278E-02 0.009010 0.749E-04 20476.3582
116 -193.535335 0.444E-03 0.343303 0.276E-02 0.009009 0.743E-04 20520.1538
117 -193.535337 0.440E-03 0.343306 0.274E-02 0.009010 0.736E-04 20540.5176
118 -193.535291 0.439E-03 0.343100 0.272E-02 0.009000 0.736E-04 20617.6985
119 -193.535215 0.442E-03 0.342614 0.274E-02 0.008988 0.741E-04 20671.3092
120 -193.535205 0.438E-03 0.342614 0.272E-02 0.008985 0.735E-04 20774.9146
121 -193.535253 0.437E-03 0.342920 0.271E-02 0.008993 0.733E-04 20780.9290
122 -193.535281 0.434E-03 0.343115 0.270E-02 0.008997 0.728E-04 20868.8452
123 -193.535285 0.431E-03 0.343092 0.267E-02 0.009000 0.723E-04 20959.3527
124 -193.535237 0.430E-03 0.342843 0.266E-02 0.008991 0.722E-04 21105.3835
125 -193.535188 0.429E-03 0.342522 0.266E-02 0.008983 0.721E-04 21118.5096
126 -193.535230 0.428E-03 0.342811 0.266E-02 0.008989 0.717E-04 21255.2985
127 -193.535258 0.425E-03 0.342941 0.264E-02 0.008995 0.714E-04 21276.9146
128 -193.535239 0.422E-03 0.342898 0.262E-02 0.008990 0.710E-04 21318.2298
129 -193.535248 0.420E-03 0.342961 0.260E-02 0.008992 0.705E-04 21405.5029
131 -193.535251 0.413E-03 0.343063 0.256E-02 0.008990 0.694E-04 21446.6849
132 -193.535220 0.411E-03 0.342842 0.255E-02 0.008985 0.690E-04 21454.8500
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717 -193.535737 0.174E-03 0.346096 0.109E-02 0.009069 0.289E-04 37372.0097
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