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Ec/output/cyclopentadiene_opt.fci4.out

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Outputs
2021-07-30 11:29:51 +02:00
Master : irene4411
Slaves : irene5654,irene4431,irene5631,irene4437,irene5636,irene5630,irene5643,irene5628,irene5655,irene5626,irene4432,irene5645,irene5637,irene5648,irene5640,irene5624,irene5653,irene5666,irene5663
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 30/06/2021 10:12:31
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : cyclopentadiene_opt
Task server running : tcp://10.131.2.52:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000284 s ] [ CPU TIME: 0.041522 s ] <<<<< ..
* mo_num 100
MO map initialized: 12753775
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018833 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056574 s ] [ CPU TIME: 0.402264 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.018997 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.110619 s ] [ CPU TIME: 7.262225 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018997 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.119364 s ] [ CPU TIME: 8.373032 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018997 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.155868 s ] [ CPU TIME: 13.009622 s ] <<<<< ..
AO map initialized : 15487395
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019218 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.184813 s ] [ CPU TIME: 16.678498 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019218 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.185526 s ] [ CPU TIME: 16.773032 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.189006 s ] [ CPU TIME: 17.199831 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.189630 s ] [ CPU TIME: 17.280246 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019333 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.193781 s ] [ CPU TIME: 17.752129 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019382 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.200779 s ] [ CPU TIME: 18.584765 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019382 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.201921 s ] [ CPU TIME: 18.731727 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019554 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.205250 s ] [ CPU TIME: 19.146799 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022030 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.296776 s ] [ CPU TIME: 26.066459 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022232 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.303897 s ] [ CPU TIME: 26.976125 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022308 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.316954 s ] [ CPU TIME: 28.635358 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022312 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.320079 s ] [ CPU TIME: 29.033144 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022335 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.322994 s ] [ CPU TIME: 29.402808 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 : 287.757692000000 s
wall time : 2.76001405715942 s ( x 104.259502321578 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.175701 GB ] [ VIRT MEM : 9.007198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.917382 s ] [ CPU TIME: 300.807843 s ] <<<<< ..
Read mo_coef
Buffers : 34.28730 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.960964 GB ] [ VIRT MEM : 12.219952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.982258 s ] [ CPU TIME: 307.104608 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.960964 GB ] [ VIRT MEM : 12.219952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.983193 s ] [ CPU TIME: 307.227077 s ] <<<<< ..
3.809524 % in 3.70456910133362 s 223.579994201660 MB
Molecular integrals provided:
Size of MO map 223.579994201660 MB
Number of MO integrals: 12753775
cpu time : 433.826536000000 s
wall time : 4.59076619148254 s ( x 94.4998106862637 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.635933 GB ] [ VIRT MEM : 9.479794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.509127 s ] [ CPU TIME: 734.899872 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.636147 GB ] [ VIRT MEM : 9.479794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.510676 s ] [ CPU TIME: 735.097277 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.636147 GB ] [ VIRT MEM : 9.479794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.547318 s ] [ CPU TIME: 739.750636 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.636147 GB ] [ VIRT MEM : 9.479794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.551055 s ] [ CPU TIME: 740.226157 s ] <<<<< ..
* Dimension of the psi arrays 83886080
Starting slaves
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 5.640110 GB ] [ VIRT MEM : 14.480778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.464494 s ] [ CPU TIME: 3917.801372 s ] <<<<< ..
Read psi_coef 83886080 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 6.890621 GB ] [ VIRT MEM : 15.731762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 463.530582 s ] [ CPU TIME: 4765.903577 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 6.890621 GB ] [ VIRT MEM : 15.731762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 463.531526 s ] [ CPU TIME: 4765.903894 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.890621 GB ] [ VIRT MEM : 15.731762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 463.532794 s ] [ CPU TIME: 4765.904159 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 3058283
* Number of unique beta determinants 3057448
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.495914 GB ] [ VIRT MEM : 35.367073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 562.218785 s ] [ CPU TIME: 9162.050458 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 20.495914 GB ] [ VIRT MEM : 35.367073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 562.227176 s ] [ CPU TIME: 9162.885947 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 20.495937 GB ] [ VIRT MEM : 35.367073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 562.231351 s ] [ CPU TIME: 9163.300000 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.504120 GB ] [ VIRT MEM : 35.422558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 562.406155 s ] [ CPU TIME: 9185.418668 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 20.504120 GB ] [ VIRT MEM : 35.422558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 562.407184 s ] [ CPU TIME: 9185.551125 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 20.506042 GB ] [ VIRT MEM : 35.422558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 562.497523 s ] [ CPU TIME: 9197.114073 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 19.833218 GB ] [ VIRT MEM : 29.824036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3035.130438 s ] [ CPU TIME: 12586.811846 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.833218 GB ] [ VIRT MEM : 29.824036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3035.130605 s ] [ CPU TIME: 12586.811985 s ] <<<<< ..
* Nuclear repulsion energy 156.8900159770432
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 19.833218 GB ] [ VIRT MEM : 29.824036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3035.131684 s ] [ CPU TIME: 12586.812398 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 24.521538 GB ] [ VIRT MEM : 34.513996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3038.897506 s ] [ CPU TIME: 12615.637882 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.524925 GB ] [ VIRT MEM : 34.513996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3039.008573 s ] [ CPU TIME: 12622.920360 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 26.984859 GB ] [ VIRT MEM : 36.930462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3055.578860 s ] [ CPU TIME: 12792.310011 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.984859 GB ] [ VIRT MEM : 36.930462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3055.579569 s ] [ CPU TIME: 12792.310307 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.984859 GB ] [ VIRT MEM : 36.930462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3055.580278 s ] [ CPU TIME: 12792.310584 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.984859 GB ] [ VIRT MEM : 36.930462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3055.592247 s ] [ CPU TIME: 12792.310870 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.984859 GB ] [ VIRT MEM : 36.930462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3055.593058 s ] [ CPU TIME: 12792.311106 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 26.984859 GB ] [ VIRT MEM : 36.930462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3055.608256 s ] [ CPU TIME: 12792.311451 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 26.984859 GB ] [ VIRT MEM : 36.930462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3055.609121 s ] [ CPU TIME: 12792.311713 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 26.984859 GB ] [ VIRT MEM : 36.930462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3055.609938 s ] [ CPU TIME: 12792.311979 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 27.020676 GB ] [ VIRT MEM : 36.953922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3055.634471 s ] [ CPU TIME: 12795.331486 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 27.020676 GB ] [ VIRT MEM : 36.953922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3055.635462 s ] [ CPU TIME: 12795.460499 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 27.020676 GB ] [ VIRT MEM : 36.953922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3055.636269 s ] [ CPU TIME: 12795.563384 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 29.520721 GB ] [ VIRT MEM : 39.454414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3056.434037 s ] [ CPU TIME: 12818.962469 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 30.145073 GB ] [ VIRT MEM : 40.079906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3057.242820 s ] [ CPU TIME: 12922.411679 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 30.145073 GB ] [ VIRT MEM : 40.079906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3057.243673 s ] [ CPU TIME: 12922.527961 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 30.145073 GB ] [ VIRT MEM : 40.079906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3057.337488 s ] [ CPU TIME: 12934.441851 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.145073 GB ] [ VIRT MEM : 40.079906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3057.337752 s ] [ CPU TIME: 12934.475545 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 133.5528692752123
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.5232476384 0.001358 0.419E-10
1 -193.5232476385 0.001358 0.139E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 83.939411 GB ] [ VIRT MEM : 142.722431 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6872.647985 s ] [ CPU TIME: 18340.375708 s ] <<<<< ..
.. >>>>> [ RES MEM : 29.564468 GB ] [ VIRT MEM : 39.594971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6875.309909 s ] [ CPU TIME: 18343.033315 s ] <<<<< ..
* Energy of state 1 -193.5232476385439
* S^2 of state 1 0.1357998247958330E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 26.431797 GB ] [ VIRT MEM : 36.468987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7527.926319 s ] [ CPU TIME: 21745.224538 s ] <<<<< ..
* Number of generators 83885711
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 29.826164 GB ] [ VIRT MEM : 39.803448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7530.964174 s ] [ CPU TIME: 21764.912746 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 30.455853 GB ] [ VIRT MEM : 40.428940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7531.782202 s ] [ CPU TIME: 21869.535020 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 30.455853 GB ] [ VIRT MEM : 40.428940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7531.805018 s ] [ CPU TIME: 21872.335495 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.458000 GB ] [ VIRT MEM : 40.434860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7583.857713 s ] [ CPU TIME: 22452.595103 s ] <<<<< ..
* Number of selectors 83885711
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 41.721733 GB ] [ VIRT MEM : 51.686352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7589.752173 s ] [ CPU TIME: 22484.183000 s ] <<<<< ..
* Number of core MOs 5
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.5232476385439
.. >>>>> [ RES MEM : 49.542576 GB ] [ VIRT MEM : 59.503586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7640.482852 s ] [ CPU TIME: 27208.881002 s ] <<<<< ..
* Number of generators 83885711
* Number of comb teeth 100
.. >>>>> [ RES MEM : 49.542576 GB ] [ VIRT MEM : 59.503586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7642.258735 s ] [ CPU TIME: 27210.656660 s ] <<<<< ..
* Number of selectors 83885711
* pt2_n_tasks_max 638
* Number of tasks 87425747
* Number of fragmented tasks 122364
* Number of threads for PT2 128
* Memory (Gb) 50.75175220135600
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* 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 : 79.435574 GB ] [ VIRT MEM : 108.564781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7882.881766 s ] [ CPU TIME: 31554.731311 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 143.144146 GB ] [ VIRT MEM : 179.385601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8051.697783 s ] [ CPU TIME: 47160.429880 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 143.149929 GB ] [ VIRT MEM : 179.385601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8051.706448 s ] [ CPU TIME: 47161.532219 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 143.154839 GB ] [ VIRT MEM : 179.385601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8051.713753 s ] [ CPU TIME: 47162.460000 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 143.156727 GB ] [ VIRT MEM : 179.385601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8051.718324 s ] [ CPU TIME: 47163.043413 s ] <<<<< ..
3 -193.539159 0.158E-02 0.120888 0.125E-01 0.002211 0.214E-03 6092.7216
4 -193.540438 0.176E-02 0.131410 0.143E-01 0.002370 0.226E-03 7228.9097
5 -193.539938 0.143E-02 0.127535 0.116E-01 0.002304 0.185E-03 8163.7762
6 -193.539586 0.121E-02 0.125252 0.961E-02 0.002253 0.158E-03 9061.5648
7 -193.539338 0.105E-02 0.123413 0.828E-02 0.002220 0.137E-03 9566.0735
8 -193.539476 0.913E-03 0.124960 0.730E-02 0.002231 0.118E-03 10341.6740
9 -193.539444 0.802E-03 0.125037 0.641E-02 0.002219 0.105E-03 11106.6726
10 -193.539778 0.793E-03 0.128388 0.667E-02 0.002254 0.997E-04 11211.8704
11 -193.539879 0.723E-03 0.128596 0.602E-02 0.002276 0.927E-04 11312.4226
12 -193.539704 0.682E-03 0.127125 0.568E-02 0.002254 0.874E-04 11633.2676
13 -193.539683 0.626E-03 0.126754 0.523E-02 0.002254 0.802E-04 11724.6341
14 -193.540046 0.686E-03 0.129485 0.558E-02 0.002302 0.886E-04 12189.4985
15 -193.539870 0.662E-03 0.128137 0.536E-02 0.002277 0.860E-04 12461.4843
16 -193.539855 0.619E-03 0.128333 0.502E-02 0.002269 0.808E-04 12531.0816
17 -193.539865 0.581E-03 0.128859 0.474E-02 0.002267 0.758E-04 12612.6542
18 -193.539885 0.548E-03 0.128931 0.447E-02 0.002271 0.716E-04 12853.5233
19 -193.540018 0.535E-03 0.130097 0.439E-02 0.002285 0.693E-04 13243.8519
20 -193.539876 0.528E-03 0.128759 0.438E-02 0.002270 0.675E-04 13707.2154
21 -193.539834 0.503E-03 0.128165 0.420E-02 0.002269 0.642E-04 13801.9201
22 -193.539754 0.486E-03 0.127809 0.402E-02 0.002255 0.627E-04 13920.9286
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588 -193.540278 0.105E-03 0.131094 0.887E-03 0.002333 0.132E-04 34508.9653
593 -193.540259 0.105E-03 0.130926 0.886E-03 0.002331 0.132E-04 34587.2735
595 -193.540263 0.104E-03 0.130946 0.884E-03 0.002332 0.131E-04 34638.3728
596 -193.540266 0.104E-03 0.130994 0.883E-03 0.002332 0.131E-04 34672.3445
599 -193.540260 0.104E-03 0.130938 0.880E-03 0.002331 0.131E-04 34696.0198
600 -193.540260 0.104E-03 0.130946 0.879E-03 0.002331 0.130E-04 34703.7786
601 -193.540262 0.104E-03 0.130958 0.877E-03 0.002332 0.130E-04 34730.1353
602 -193.540260 0.103E-03 0.130941 0.876E-03 0.002331 0.130E-04 34770.8575
604 -193.540264 0.103E-03 0.130973 0.873E-03 0.002332 0.130E-04 34798.8230
605 -193.540268 0.103E-03 0.131006 0.873E-03 0.002332 0.130E-04 34801.1775
606 -193.540264 0.103E-03 0.130970 0.872E-03 0.002332 0.129E-04 34811.8893
607 -193.540269 0.103E-03 0.131020 0.872E-03 0.002332 0.129E-04 34856.9262
611 -193.540273 0.102E-03 0.131044 0.867E-03 0.002333 0.129E-04 34939.2819
612 -193.540275 0.102E-03 0.131065 0.866E-03 0.002333 0.128E-04 34965.6510
613 -193.540269 0.102E-03 0.131020 0.866E-03 0.002332 0.128E-04 34988.3056
614 -193.540262 0.102E-03 0.130965 0.866E-03 0.002332 0.129E-04 35002.3899
616 -193.540267 0.102E-03 0.131003 0.864E-03 0.002332 0.128E-04 35050.7332
619 -193.540267 0.102E-03 0.130997 0.862E-03 0.002332 0.128E-04 35078.3725
620 -193.540271 0.102E-03 0.131032 0.862E-03 0.002333 0.128E-04 35103.6174
621 -193.540274 0.102E-03 0.131061 0.861E-03 0.002333 0.128E-04 35127.1404
623 -193.540274 0.101E-03 0.131058 0.858E-03 0.002333 0.127E-04 35149.3831
624 -193.540283 0.102E-03 0.131139 0.861E-03 0.002334 0.127E-04 35155.0684
625 -193.540281 0.101E-03 0.131115 0.860E-03 0.002334 0.127E-04 35201.9437
630 -193.540283 0.101E-03 0.131095 0.858E-03 0.002335 0.127E-04 35285.7127
632 -193.540281 0.101E-03 0.131079 0.856E-03 0.002334 0.127E-04 35307.1210
633 -193.540278 0.101E-03 0.131059 0.855E-03 0.002334 0.127E-04 35343.0268
637 -193.540284 0.100E-03 0.131104 0.850E-03 0.002335 0.126E-04 35426.0693
638 -193.540288 0.100E-03 0.131127 0.849E-03 0.002335 0.126E-04 35430.9201
639 -193.540294 0.100E-03 0.131179 0.849E-03 0.002336 0.126E-04 35449.8579
640 -193.540293 0.100E-03 0.131180 0.848E-03 0.002336 0.126E-04 35474.8348
641 -193.540294 0.100E-03 0.131186 0.847E-03 0.002336 0.126E-04 35500.1587
644 -193.540294 0.996E-04 0.131192 0.843E-03 0.002336 0.125E-04 35548.2622
650 -193.540309 0.990E-04 0.131348 0.839E-03 0.002337 0.124E-04 35636.6487
651 -193.540308 0.989E-04 0.131356 0.838E-03 0.002337 0.124E-04 35657.0771
654 -193.540318 0.986E-04 0.131427 0.835E-03 0.002338 0.124E-04 35687.0753
656 -193.540310 0.984E-04 0.131352 0.835E-03 0.002338 0.124E-04 35691.5260
658 -193.540319 0.987E-04 0.131420 0.838E-03 0.002339 0.124E-04 35745.0828
661 -193.540312 0.983E-04 0.131365 0.835E-03 0.002338 0.123E-04 35804.0625
662 -193.540308 0.981E-04 0.131333 0.833E-03 0.002337 0.123E-04 35807.6435
663 -193.540305 0.980E-04 0.131301 0.833E-03 0.002337 0.123E-04 35824.6594
664 -193.540302 0.980E-04 0.131280 0.832E-03 0.002336 0.123E-04 35849.3605
666 -193.540312 0.979E-04 0.131369 0.832E-03 0.002338 0.123E-04 35883.3053
667 -193.540313 0.978E-04 0.131381 0.831E-03 0.002338 0.123E-04 35900.3994
672 -193.540309 0.973E-04 0.131355 0.826E-03 0.002337 0.122E-04 35987.6739
674 -193.540303 0.971E-04 0.131307 0.824E-03 0.002337 0.122E-04 35995.6296
677 -193.540306 0.968E-04 0.131341 0.822E-03 0.002337 0.121E-04 36040.8443
679 -193.540298 0.968E-04 0.131275 0.822E-03 0.002336 0.121E-04 36093.7822
681 -193.540301 0.966E-04 0.131294 0.820E-03 0.002336 0.121E-04 36125.1122
682 -193.540309 0.967E-04 0.131357 0.821E-03 0.002337 0.121E-04 36179.1896
684 -193.540297 0.968E-04 0.131251 0.822E-03 0.002336 0.121E-04 36203.4139
686 -193.540299 0.968E-04 0.131262 0.821E-03 0.002336 0.121E-04 36229.6476
687 -193.540299 0.967E-04 0.131259 0.820E-03 0.002336 0.121E-04 36259.7377
694 -193.540289 0.961E-04 0.131184 0.814E-03 0.002335 0.121E-04 36344.4891
696 -193.540291 0.959E-04 0.131202 0.813E-03 0.002335 0.120E-04 36375.7234
698 -193.540289 0.959E-04 0.131189 0.813E-03 0.002335 0.120E-04 36386.0169
700 -193.540285 0.957E-04 0.131144 0.812E-03 0.002334 0.120E-04 36434.0656
701 -193.540288 0.957E-04 0.131173 0.811E-03 0.002335 0.120E-04 36442.6084
704 -193.540293 0.954E-04 0.131230 0.809E-03 0.002335 0.120E-04 36473.7617
706 -193.540295 0.951E-04 0.131249 0.807E-03 0.002336 0.119E-04 36504.2204
707 -193.540291 0.951E-04 0.131211 0.807E-03 0.002335 0.119E-04 36544.8399
709 -193.540287 0.951E-04 0.131183 0.807E-03 0.002334 0.119E-04 36547.1924
710 -193.540286 0.950E-04 0.131173 0.806E-03 0.002334 0.119E-04 36574.6723
711 -193.540284 0.949E-04 0.131159 0.805E-03 0.002334 0.119E-04 36607.2761
716 -193.540301 0.950E-04 0.131304 0.807E-03 0.002336 0.119E-04 36676.8524
717 -193.540309 0.952E-04 0.131373 0.809E-03 0.002337 0.119E-04 36695.7693
718 -193.540306 0.951E-04 0.131349 0.808E-03 0.002337 0.119E-04 36724.3580
719 -193.540301 0.951E-04 0.131309 0.808E-03 0.002336 0.119E-04 36730.7231
721 -193.540305 0.949E-04 0.131357 0.807E-03 0.002336 0.119E-04 36777.0762
722 -193.540307 0.948E-04 0.131375 0.806E-03 0.002336 0.119E-04 36793.3587
725 -193.540306 0.945E-04 0.131371 0.803E-03 0.002336 0.118E-04 36819.1430
726 -193.540305 0.943E-04 0.131359 0.802E-03 0.002336 0.118E-04 36856.1879
728 -193.540303 0.942E-04 0.131330 0.800E-03 0.002336 0.118E-04 36862.0480
730 -193.540307 0.943E-04 0.131355 0.802E-03 0.002337 0.118E-04 36871.8533
732 -193.540307 0.941E-04 0.131363 0.800E-03 0.002337 0.118E-04 36882.6405
733 -193.540299 0.943E-04 0.131294 0.802E-03 0.002336 0.118E-04 36918.7020
735 -193.540305 0.941E-04 0.131347 0.800E-03 0.002336 0.118E-04 36919.8430
737 -193.540300 0.940E-04 0.131307 0.799E-03 0.002336 0.118E-04 36963.1028
741 -193.540307 0.937E-04 0.131351 0.797E-03 0.002337 0.117E-04 37022.8738
742 -193.540305 0.936E-04 0.131336 0.796E-03 0.002337 0.117E-04 37038.9395
743 -193.540305 0.935E-04 0.131346 0.795E-03 0.002337 0.117E-04 37062.8454
744 -193.540311 0.936E-04 0.131393 0.795E-03 0.002337 0.117E-04 37079.7479
746 -193.540313 0.934E-04 0.131410 0.793E-03 0.002337 0.117E-04 37135.1208
747 -193.540306 0.934E-04 0.131359 0.794E-03 0.002337 0.117E-04 37142.4958
748 -193.540307 0.933E-04 0.131359 0.793E-03 0.002337 0.117E-04 37168.0592
750 -193.540308 0.931E-04 0.131371 0.791E-03 0.002337 0.116E-04 37204.7626
751 -193.540307 0.929E-04 0.131363 0.790E-03 0.002337 0.116E-04 37217.5813
752 -193.540306 0.928E-04 0.131359 0.789E-03 0.002337 0.116E-04 37224.2083
753 -193.540307 0.927E-04 0.131368 0.788E-03 0.002337 0.116E-04 37233.5894
755 -193.540304 0.926E-04 0.131351 0.787E-03 0.002336 0.116E-04 37248.2074
756 -193.540301 0.925E-04 0.131326 0.786E-03 0.002336 0.116E-04 37293.9495
760 -193.540298 0.922E-04 0.131299 0.784E-03 0.002336 0.115E-04 37316.1536
762 -193.540299 0.920E-04 0.131305 0.782E-03 0.002336 0.115E-04 37367.5178
764 -193.540296 0.919E-04 0.131275 0.782E-03 0.002335 0.115E-04 37383.9882
765 -193.540291 0.920E-04 0.131224 0.782E-03 0.002335 0.115E-04 37415.4082
767 -193.540294 0.918E-04 0.131255 0.781E-03 0.002335 0.115E-04 37426.5022
769 -193.540293 0.916E-04 0.131243 0.780E-03 0.002335 0.115E-04 37463.3067
770 -193.540290 0.916E-04 0.131218 0.779E-03 0.002335 0.114E-04 37492.9951
772 -193.540291 0.913E-04 0.131222 0.777E-03 0.002335 0.114E-04 37516.9027
774 -193.540286 0.912E-04 0.131168 0.776E-03 0.002335 0.114E-04 37556.8348
775 -193.540286 0.910E-04 0.131164 0.775E-03 0.002335 0.114E-04 37578.9310
777 -193.540288 0.908E-04 0.131171 0.773E-03 0.002335 0.114E-04 37597.9101
779 -193.540291 0.906E-04 0.131196 0.771E-03 0.002335 0.113E-04 37629.1645
781 -193.540287 0.906E-04 0.131155 0.771E-03 0.002335 0.113E-04 37664.7748
786 -193.540287 0.903E-04 0.131135 0.769E-03 0.002335 0.113E-04 37723.0127
789 -193.540292 0.901E-04 0.131174 0.767E-03 0.002336 0.113E-04 37769.7914
793 -193.540291 0.899E-04 0.131154 0.765E-03 0.002336 0.112E-04 37808.1017
794 -193.540289 0.898E-04 0.131145 0.764E-03 0.002335 0.112E-04 37843.3948
796 -193.540288 0.896E-04 0.131140 0.763E-03 0.002335 0.112E-04 37862.1100
797 -193.540289 0.895E-04 0.131145 0.762E-03 0.002336 0.112E-04 37905.8741
798 -193.540289 0.894E-04 0.131140 0.761E-03 0.002336 0.112E-04 37909.7117
799 -193.540286 0.893E-04 0.131118 0.760E-03 0.002335 0.112E-04 37934.1576
800 -193.540288 0.892E-04 0.131130 0.760E-03 0.002336 0.112E-04 37943.2353
801 -193.540289 0.891E-04 0.131132 0.759E-03 0.002336 0.111E-04 37988.4046
804 -193.540291 0.891E-04 0.131150 0.758E-03 0.002336 0.111E-04 38040.8325
807 -193.540297 0.890E-04 0.131207 0.757E-03 0.002337 0.111E-04 38056.3032
808 -193.540295 0.889E-04 0.131185 0.757E-03 0.002337 0.111E-04 38071.7604
810 -193.540292 0.887E-04 0.131170 0.755E-03 0.002336 0.111E-04 38113.8173
815 -193.540287 0.886E-04 0.131144 0.754E-03 0.002335 0.111E-04 38158.0759
817 -193.540293 0.885E-04 0.131207 0.753E-03 0.002336 0.111E-04 38184.0619
819 -193.540294 0.884E-04 0.131204 0.752E-03 0.002336 0.111E-04 38214.0148
821 -193.540294 0.882E-04 0.131202 0.751E-03 0.002336 0.110E-04 38248.3525
822 -193.540296 0.881E-04 0.131213 0.750E-03 0.002336 0.110E-04 38268.2390
824 -193.540298 0.880E-04 0.131224 0.748E-03 0.002337 0.110E-04 38272.5363
825 -193.540300 0.879E-04 0.131246 0.748E-03 0.002337 0.110E-04 38290.3242
827 -193.540295 0.877E-04 0.131209 0.746E-03 0.002336 0.110E-04 38323.2654
828 -193.540295 0.876E-04 0.131207 0.745E-03 0.002336 0.110E-04 38334.7892
831 -193.540296 0.875E-04 0.131216 0.744E-03 0.002336 0.109E-04 38363.7903
832 -193.540294 0.874E-04 0.131196 0.744E-03 0.002336 0.109E-04 38410.6256
833 -193.540293 0.873E-04 0.131194 0.743E-03 0.002336 0.109E-04 38420.6143
836 -193.540290 0.871E-04 0.131159 0.741E-03 0.002336 0.109E-04 38467.8386
840 -193.540289 0.868E-04 0.131136 0.738E-03 0.002336 0.109E-04 38507.3595
841 -193.540294 0.868E-04 0.131174 0.738E-03 0.002337 0.109E-04 38511.6924
843 -193.540303 0.869E-04 0.131247 0.738E-03 0.002338 0.109E-04 38535.6596
844 -193.540305 0.868E-04 0.131258 0.738E-03 0.002338 0.109E-04 38554.4142
847 -193.540302 0.866E-04 0.131240 0.736E-03 0.002338 0.108E-04 38595.6149
849 -193.540307 0.864E-04 0.131289 0.735E-03 0.002338 0.108E-04 38616.1493
850 -193.540307 0.863E-04 0.131291 0.734E-03 0.002338 0.108E-04 38649.9500
852 -193.540308 0.861E-04 0.131308 0.732E-03 0.002338 0.108E-04 38666.2771
854 -193.540309 0.860E-04 0.131316 0.731E-03 0.002338 0.108E-04 38684.5916
857 -193.540310 0.857E-04 0.131319 0.729E-03 0.002338 0.107E-04 38712.8313
859 -193.540312 0.855E-04 0.131331 0.727E-03 0.002339 0.107E-04 38783.4202
864 -193.540312 0.852E-04 0.131333 0.724E-03 0.002339 0.107E-04 38798.9502
865 -193.540311 0.851E-04 0.131331 0.723E-03 0.002338 0.107E-04 38979.9671
883 -193.540298 0.850E-04 0.131220 0.723E-03 0.002337 0.106E-04 38981.1056
889 -193.540317 0.851E-04 0.131387 0.724E-03 0.002339 0.106E-04 38990.6655
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.339166245193191E-003
-------
.. >>>>> [ RES MEM : 48.807533 GB ] [ VIRT MEM : 61.854092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47031.107561 s ] [ CPU TIME: 4924704.233418 s ] <<<<< ..
* Number of generators 83885711
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 48.807545 GB ] [ VIRT MEM : 61.854092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47033.177585 s ] [ CPU TIME: 4924706.303197 s ] <<<<< ..
* Number of selectors 83885711
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9767340584423050
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.52324764
# PT2 -0.01706952 0.00008512
# rPT2 -0.01702968 0.00008492
#
# E+PT2 -193.54031716 0.00008512
# E+rPT2 -193.54027732 0.00008492
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 1.357998247958330E-003
E = -193.523247638544
Variance = 0.131387329565767 +/- 7.236802228694889E-004
PT norm = 4.836492784232384E-002 +/- 1.100483735023622E-004
PT2 = -1.706951647081147E-002 +/- 8.511778867253699E-005
rPT2 = -1.702968121534613E-002 +/- 8.491914866640599E-005
E+PT2 = -193.540317155015 +/- 8.511778867253699E-005
E+rPT2 = -193.540277319759 +/- 8.491914866640599E-005
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 51.932671 GB ] [ VIRT MEM : 61.854092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47067.213799 s ] [ CPU TIME: 4928241.018517 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 = -763.030467806283
Vee = 219.162432597041
Vecp = 0.000000000000000E+000
T = 193.454771593655
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.932827 GB ] [ VIRT MEM : 61.854275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47528.550002 s ] [ CPU TIME: 4987145.108056 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.932854 GB ] [ VIRT MEM : 61.854275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47528.757812 s ] [ CPU TIME: 4987170.061973 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 51.932854 GB ] [ VIRT MEM : 61.854275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47528.948587 s ] [ CPU TIME: 4987191.147320 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 51.932858 GB ] [ VIRT MEM : 61.854275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47530.882496 s ] [ CPU TIME: 4987287.299755 s ] <<<<< ..
* Number of unique alpha determinants 5431212
* Number of unique beta determinants 5422885
* Saved determinants 167772160
.. >>>>> [ RES MEM : 78.427799 GB ] [ VIRT MEM : 88.371189 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59793.211073 s ] [ CPU TIME: 5017427.937754 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 167772160
* Number of threads for diagonalization 128
* Memory(Gb) 163.5081135816872
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.5232476385 0.001358 0.556E-03
1 -193.5268830737 0.001066 0.338E-04
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