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Ec/output/tetrazine_opt.fci2.out

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Outputs
2021-07-30 11:29:51 +02:00
Master : irene4385
Slaves : irene4389,irene4395,irene5315,irene5323,irene4386,irene5303,irene5316,irene6153,irene6222
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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 tetrazine_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 24/06/2021 22:41:27
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : tetrazine_opt
Task server running : tcp://10.131.2.26:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000285 s ] [ CPU TIME: 0.041861 s ] <<<<< ..
* mo_num 94
MO map initialized: 9970345
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018612 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.043548 s ] [ CPU TIME: 0.264772 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047434 s ] [ CPU TIME: 0.753979 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051654 s ] [ CPU TIME: 1.289730 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.063153 s ] [ CPU TIME: 2.750545 s ] <<<<< ..
AO map initialized : 12753775
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019165 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.067457 s ] [ CPU TIME: 3.293505 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019165 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068192 s ] [ CPU TIME: 3.386961 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.071494 s ] [ CPU TIME: 3.792029 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.072178 s ] [ CPU TIME: 3.879339 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076757 s ] [ CPU TIME: 4.396892 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019333 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.081229 s ] [ CPU TIME: 4.911678 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019333 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082433 s ] [ CPU TIME: 5.065159 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019505 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.085517 s ] [ CPU TIME: 5.450310 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.021984 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.148993 s ] [ CPU TIME: 9.419504 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022179 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.151541 s ] [ CPU TIME: 9.748765 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022266 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.154610 s ] [ CPU TIME: 10.139425 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022270 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.157920 s ] [ CPU TIME: 10.559080 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022278 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.160565 s ] [ CPU TIME: 10.896880 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 1.260543
C 6.000000 0.000000 0.000000 -1.260543
N 7.000000 0.000000 1.194211 0.661330
N 7.000000 0.000000 -1.194211 0.661330
N 7.000000 0.000000 1.194211 -0.661330
N 7.000000 0.000000 -1.194211 -0.661330
H 1.000000 0.000000 0.000000 2.338174
H 1.000000 0.000000 0.000000 -2.338174
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0776 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 73.1072196960449 MB
Number of AO integrals : 6529765
cpu time : 288.183763000000 s
wall time : 2.45095610618591 s ( x 117.580140367532 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.126785 GB ] [ VIRT MEM : 8.943726 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.516353 s ] [ CPU TIME: 291.245710 s ] <<<<< ..
Read mo_coef
Buffers : 29.37022 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.746864 GB ] [ VIRT MEM : 11.365578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.582663 s ] [ CPU TIME: 298.101492 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.746864 GB ] [ VIRT MEM : 11.365578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.583389 s ] [ CPU TIME: 298.197446 s ] <<<<< ..
2.000000 % in 3.24245190620422 s 190.150753021240 MB
Molecular integrals provided:
Size of MO map 190.149932861328 MB
Number of MO integrals: 9967352
cpu time : 362.489198000000 s
wall time : 3.98249506950378 s ( x 91.0206269370638 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.935200 GB ] [ VIRT MEM : 9.763329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.505164 s ] [ CPU TIME: 654.536526 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.935200 GB ] [ VIRT MEM : 9.763329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.513439 s ] [ CPU TIME: 655.588816 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 20971520
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.935200 GB ] [ VIRT MEM : 9.763329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.542259 s ] [ CPU TIME: 659.249760 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.935253 GB ] [ VIRT MEM : 9.763329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.542984 s ] [ CPU TIME: 659.343095 s ] <<<<< ..
* Dimension of the psi arrays 20971520
Starting slaves
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 2.190365 GB ] [ VIRT MEM : 11.014313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.176381 s ] [ CPU TIME: 1489.776999 s ] <<<<< ..
Read psi_coef 20971520 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 2.499821 GB ] [ VIRT MEM : 11.327797 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.087682 s ] [ CPU TIME: 1687.151230 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.499821 GB ] [ VIRT MEM : 11.327797 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.088307 s ] [ CPU TIME: 1687.151516 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.499821 GB ] [ VIRT MEM : 11.327797 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.088902 s ] [ CPU TIME: 1687.151769 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 1009693
* Number of unique beta determinants 1009643
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 6.573112 GB ] [ VIRT MEM : 17.836723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.342373 s ] [ CPU TIME: 2744.902723 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 6.573292 GB ] [ VIRT MEM : 17.836723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.343131 s ] [ CPU TIME: 2744.955196 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 6.573292 GB ] [ VIRT MEM : 17.836723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.434157 s ] [ CPU TIME: 2747.099934 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 6.585896 GB ] [ VIRT MEM : 17.892208 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.584081 s ] [ CPU TIME: 2766.084609 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 6.585896 GB ] [ VIRT MEM : 17.892208 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.584788 s ] [ CPU TIME: 2766.178494 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 6.587440 GB ] [ VIRT MEM : 17.892208 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.675930 s ] [ CPU TIME: 2777.824000 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 6.410469 GB ] [ VIRT MEM : 16.547157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 504.890307 s ] [ CPU TIME: 3356.351804 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.410469 GB ] [ VIRT MEM : 16.547157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 504.890622 s ] [ CPU TIME: 3356.396572 s ] <<<<< ..
* Nuclear repulsion energy 212.8576743830178
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 6.410469 GB ] [ VIRT MEM : 16.547157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 504.891374 s ] [ CPU TIME: 3356.491554 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 7.558407 GB ] [ VIRT MEM : 17.642876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 505.808855 s ] [ CPU TIME: 3382.197631 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.559631 GB ] [ VIRT MEM : 17.643009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 506.293728 s ] [ CPU TIME: 3405.245155 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 510.414164 s ] [ CPU TIME: 3488.394632 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 510.414873 s ] [ CPU TIME: 3488.394931 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 510.415496 s ] [ CPU TIME: 3488.395188 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 510.416077 s ] [ CPU TIME: 3488.395438 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 510.416657 s ] [ CPU TIME: 3488.395680 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 510.418129 s ] [ CPU TIME: 3488.396146 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 510.418728 s ] [ CPU TIME: 3488.396406 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 510.419315 s ] [ CPU TIME: 3488.396668 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 8.378742 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 510.432547 s ] [ CPU TIME: 3490.066827 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 8.378742 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 510.433277 s ] [ CPU TIME: 3490.163500 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 8.378742 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 510.436433 s ] [ CPU TIME: 3490.564694 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 9.003769 GB ] [ VIRT MEM : 19.194271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 510.623647 s ] [ CPU TIME: 3513.936130 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 9.145794 GB ] [ VIRT MEM : 19.351013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 510.839335 s ] [ CPU TIME: 3541.510398 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 9.145794 GB ] [ VIRT MEM : 19.351013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 510.900229 s ] [ CPU TIME: 3549.248425 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 9.145794 GB ] [ VIRT MEM : 19.351013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 510.933512 s ] [ CPU TIME: 3553.478159 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.145794 GB ] [ VIRT MEM : 19.351013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 510.933764 s ] [ CPU TIME: 3553.511338 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) 34.67495550960302
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.5145155229 0.002987 0.578E-10
1 -295.5145155231 0.002987 0.205E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 22.609566 GB ] [ VIRT MEM : 45.044250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1162.579109 s ] [ CPU TIME: 4939.194656 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.015762 GB ] [ VIRT MEM : 19.260540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1163.325187 s ] [ CPU TIME: 4939.939133 s ] <<<<< ..
* Energy of state 1 -295.5145155230721
* S^2 of state 1 0.2987112303131200E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 8.219315 GB ] [ VIRT MEM : 18.463165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1303.408239 s ] [ CPU TIME: 5901.698440 s ] <<<<< ..
* Number of generators 20971438
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 9.000622 GB ] [ VIRT MEM : 19.245399 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1304.189308 s ] [ CPU TIME: 5904.026518 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 9.163181 GB ] [ VIRT MEM : 19.402142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1304.419977 s ] [ CPU TIME: 5933.501957 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 9.163181 GB ] [ VIRT MEM : 19.402142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1304.423230 s ] [ CPU TIME: 5933.921852 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.211563 GB ] [ VIRT MEM : 19.319290 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1315.436218 s ] [ CPU TIME: 6138.135605 s ] <<<<< ..
* Number of selectors 20971438
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 12.028797 GB ] [ VIRT MEM : 22.133282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1316.752564 s ] [ CPU TIME: 6164.354774 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -295.5145155230721
.. >>>>> [ RES MEM : 13.995712 GB ] [ VIRT MEM : 24.091141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1328.600790 s ] [ CPU TIME: 7315.521973 s ] <<<<< ..
* Number of generators 20971438
* Number of comb teeth 100
.. >>>>> [ RES MEM : 13.995712 GB ] [ VIRT MEM : 24.091141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1329.038054 s ] [ CPU TIME: 7315.959101 s ] <<<<< ..
* Number of selectors 20971438
* pt2_n_tasks_max 870
* Number of tasks 21537110
* Number of fragmented tasks 10471
* Number of threads for PT2 128
* Memory (Gb) 47.17723233349621
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 88
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 39.118382 GB ] [ VIRT MEM : 53.621117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1380.979020 s ] [ CPU TIME: 8461.082520 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 50.159866 GB ] [ VIRT MEM : 68.146481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1393.043620 s ] [ CPU TIME: 9942.332919 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 50.161720 GB ] [ VIRT MEM : 68.146481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1393.044635 s ] [ CPU TIME: 9942.469053 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 50.163544 GB ] [ VIRT MEM : 68.146481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1393.045934 s ] [ CPU TIME: 9942.634636 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 50.164898 GB ] [ VIRT MEM : 68.146481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1393.046784 s ] [ CPU TIME: 9942.748221 s ] <<<<< ..
3 -295.557995 0.638E-02 0.356522 0.555E-01 0.005581 0.753E-03 2035.7634
4 -295.557600 0.430E-02 0.355839 0.372E-01 0.005504 0.512E-03 2453.5035
5 -295.557144 0.329E-02 0.350247 0.288E-01 0.005473 0.388E-03 2808.1897
6 -295.555476 0.318E-02 0.334402 0.286E-01 0.005289 0.368E-03 3186.8376
7 -295.556395 0.283E-02 0.339519 0.245E-01 0.005439 0.346E-03 3402.2539
8 -295.556152 0.245E-02 0.336842 0.213E-01 0.005418 0.298E-03 3722.9390
9 -295.555645 0.221E-02 0.332444 0.192E-01 0.005357 0.269E-03 3989.9971
10 -295.555819 0.198E-02 0.334609 0.173E-01 0.005374 0.241E-03 4049.6851
11 -295.556363 0.187E-02 0.341064 0.169E-01 0.005427 0.223E-03 4095.9764
12 -295.555882 0.177E-02 0.336833 0.160E-01 0.005367 0.212E-03 4190.0283
13 -295.556486 0.174E-02 0.342405 0.158E-01 0.005434 0.207E-03 4252.4689
14 -295.556710 0.162E-02 0.343262 0.146E-01 0.005475 0.196E-03 4436.4990
15 -295.556580 0.151E-02 0.340903 0.138E-01 0.005478 0.182E-03 4561.7230
16 -295.555895 0.158E-02 0.334727 0.143E-01 0.005398 0.188E-03 4595.7943
17 -295.556067 0.149E-02 0.335972 0.135E-01 0.005421 0.178E-03 4631.0032
18 -295.555646 0.147E-02 0.332391 0.132E-01 0.005369 0.176E-03 4697.7062
19 -295.555414 0.141E-02 0.330524 0.127E-01 0.005337 0.169E-03 4866.4779
20 -295.555308 0.134E-02 0.330048 0.120E-01 0.005317 0.162E-03 5034.4151
21 -295.555041 0.130E-02 0.328021 0.116E-01 0.005282 0.158E-03 5045.6573
22 -295.554578 0.132E-02 0.324087 0.118E-01 0.005224 0.161E-03 5105.8919
23 -295.554587 0.127E-02 0.324758 0.113E-01 0.005217 0.154E-03 5142.9287
24 -295.554579 0.121E-02 0.325029 0.108E-01 0.005211 0.148E-03 5224.9482
25 -295.554369 0.118E-02 0.323265 0.105E-01 0.005184 0.144E-03 5284.3733
26 -295.554364 0.113E-02 0.323341 0.101E-01 0.005181 0.139E-03 5297.7975
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1297 -295.554859 0.120E-03 0.327919 0.110E-02 0.005234 0.142E-04 15695.5933
1310 -295.554866 0.119E-03 0.327962 0.109E-02 0.005235 0.141E-04 15713.2625
1318 -295.554873 0.119E-03 0.328057 0.109E-02 0.005236 0.140E-04 15734.4818
1320 -295.554870 0.119E-03 0.328026 0.109E-02 0.005235 0.140E-04 15740.1287
1324 -295.554863 0.119E-03 0.327966 0.109E-02 0.005235 0.140E-04 15747.8773
1329 -295.554864 0.118E-03 0.327988 0.108E-02 0.005235 0.139E-04 15756.7378
1332 -295.554866 0.118E-03 0.328021 0.108E-02 0.005235 0.139E-04 15771.4801
1338 -295.554867 0.118E-03 0.328035 0.108E-02 0.005235 0.139E-04 15779.0654
1339 -295.554868 0.118E-03 0.328034 0.108E-02 0.005235 0.139E-04 15785.7727
1347 -295.554868 0.117E-03 0.328057 0.107E-02 0.005235 0.138E-04 15801.6040
1356 -295.554876 0.117E-03 0.328115 0.107E-02 0.005236 0.138E-04 15822.1637
1359 -295.554871 0.117E-03 0.328069 0.107E-02 0.005235 0.138E-04 15831.8602
1362 -295.554882 0.117E-03 0.328156 0.107E-02 0.005237 0.138E-04 15837.4214
1366 -295.554879 0.116E-03 0.328129 0.107E-02 0.005236 0.137E-04 15843.5565
1371 -295.554886 0.116E-03 0.328186 0.106E-02 0.005237 0.137E-04 15860.0708
1373 -295.554888 0.116E-03 0.328217 0.106E-02 0.005237 0.136E-04 15867.5539
1374 -295.554890 0.116E-03 0.328229 0.106E-02 0.005238 0.136E-04 15872.4463
1375 -295.554889 0.116E-03 0.328219 0.106E-02 0.005237 0.136E-04 15874.9699
1382 -295.554894 0.116E-03 0.328259 0.106E-02 0.005238 0.136E-04 15891.0081
1391 -295.554888 0.115E-03 0.328224 0.106E-02 0.005237 0.136E-04 15909.0739
1396 -295.554896 0.115E-03 0.328289 0.106E-02 0.005238 0.136E-04 15919.2305
1398 -295.554896 0.115E-03 0.328284 0.106E-02 0.005238 0.135E-04 15945.5165
1408 -295.554906 0.115E-03 0.328383 0.106E-02 0.005239 0.135E-04 15946.9251
1412 -295.554902 0.115E-03 0.328363 0.106E-02 0.005239 0.135E-04 15953.3237
1414 -295.554893 0.115E-03 0.328278 0.106E-02 0.005238 0.135E-04 15959.8537
1415 -295.554891 0.115E-03 0.328254 0.106E-02 0.005237 0.135E-04 15968.7921
1422 -295.554897 0.115E-03 0.328302 0.106E-02 0.005238 0.135E-04 15987.0039
1430 -295.554889 0.114E-03 0.328221 0.105E-02 0.005237 0.134E-04 15998.1699
1435 -295.554890 0.114E-03 0.328229 0.105E-02 0.005238 0.134E-04 16007.8210
1440 -295.554892 0.114E-03 0.328233 0.105E-02 0.005238 0.134E-04 16019.1623
1446 -295.554898 0.114E-03 0.328293 0.105E-02 0.005239 0.134E-04 16034.3616
1447 -295.554899 0.114E-03 0.328291 0.105E-02 0.005239 0.134E-04 16035.3642
1450 -295.554906 0.114E-03 0.328370 0.105E-02 0.005240 0.134E-04 16041.5016
1453 -295.554905 0.114E-03 0.328359 0.105E-02 0.005239 0.134E-04 16048.4128
1457 -295.554904 0.114E-03 0.328359 0.104E-02 0.005239 0.133E-04 16066.0193
1466 -295.554892 0.113E-03 0.328243 0.104E-02 0.005238 0.133E-04 16073.6844
1471 -295.554890 0.113E-03 0.328213 0.104E-02 0.005238 0.133E-04 16091.2788
1475 -295.554888 0.113E-03 0.328200 0.104E-02 0.005237 0.133E-04 16092.8583
1481 -295.554878 0.113E-03 0.328114 0.104E-02 0.005236 0.132E-04 16106.7714
1488 -295.554883 0.112E-03 0.328144 0.103E-02 0.005237 0.132E-04 16121.1633
1489 -295.554883 0.112E-03 0.328146 0.103E-02 0.005237 0.132E-04 16131.1022
1495 -295.554876 0.112E-03 0.328099 0.103E-02 0.005236 0.131E-04 16136.0242
1503 -295.554882 0.112E-03 0.328138 0.103E-02 0.005237 0.131E-04 16155.5843
1506 -295.554882 0.112E-03 0.328134 0.103E-02 0.005237 0.131E-04 16160.8950
1516 -295.554892 0.110E-03 0.328246 0.102E-02 0.005238 0.130E-04 16177.2438
1517 -295.554893 0.110E-03 0.328269 0.102E-02 0.005238 0.129E-04 16181.5175
1524 -295.554903 0.110E-03 0.328366 0.101E-02 0.005239 0.129E-04 16194.7512
1530 -295.554902 0.110E-03 0.328340 0.101E-02 0.005239 0.129E-04 16208.1355
1535 -295.554897 0.110E-03 0.328286 0.101E-02 0.005239 0.129E-04 16218.1434
1538 -295.554897 0.109E-03 0.328283 0.101E-02 0.005239 0.128E-04 16222.1481
1548 -295.554902 0.109E-03 0.328348 0.101E-02 0.005239 0.128E-04 16244.6067
1551 -295.554897 0.109E-03 0.328312 0.101E-02 0.005238 0.128E-04 16253.2540
1559 -295.554903 0.109E-03 0.328378 0.100E-02 0.005239 0.127E-04 16264.6594
1562 -295.554899 0.108E-03 0.328329 0.100E-02 0.005238 0.127E-04 16269.9139
1569 -295.554905 0.108E-03 0.328394 0.999E-03 0.005239 0.127E-04 16279.9612
1576 -295.554902 0.108E-03 0.328383 0.995E-03 0.005239 0.126E-04 16299.0258
1582 -295.554900 0.108E-03 0.328344 0.993E-03 0.005239 0.126E-04 16316.9354
1597 -295.554886 0.107E-03 0.328196 0.987E-03 0.005237 0.125E-04 16332.8006
1601 -295.554884 0.107E-03 0.328169 0.985E-03 0.005237 0.125E-04 16338.7422
1608 -295.554888 0.106E-03 0.328200 0.982E-03 0.005238 0.125E-04 16351.8722
1611 -295.554887 0.106E-03 0.328192 0.981E-03 0.005237 0.125E-04 16357.7523
1614 -295.554890 0.106E-03 0.328229 0.980E-03 0.005238 0.124E-04 16366.8700
1621 -295.554876 0.106E-03 0.328096 0.977E-03 0.005236 0.124E-04 16385.4773
1629 -295.554876 0.105E-03 0.328105 0.973E-03 0.005236 0.124E-04 16394.8281
1632 -295.554882 0.105E-03 0.328181 0.974E-03 0.005237 0.124E-04 16401.6812
1633 -295.554880 0.105E-03 0.328170 0.973E-03 0.005236 0.124E-04 16412.9851
1643 -295.554883 0.105E-03 0.328212 0.969E-03 0.005237 0.123E-04 16421.8983
1646 -295.554899 0.105E-03 0.328359 0.972E-03 0.005238 0.123E-04 16426.3337
1652 -295.554891 0.105E-03 0.328296 0.970E-03 0.005237 0.123E-04 16444.6351
1656 -295.554877 0.105E-03 0.328160 0.970E-03 0.005236 0.123E-04 16446.5279
1661 -295.554879 0.105E-03 0.328173 0.968E-03 0.005236 0.123E-04 16457.7073
1671 -295.554874 0.104E-03 0.328117 0.964E-03 0.005236 0.122E-04 16478.5111
1677 -295.554871 0.104E-03 0.328088 0.961E-03 0.005235 0.122E-04 16482.8113
1681 -295.554878 0.104E-03 0.328166 0.960E-03 0.005236 0.122E-04 16488.4107
1686 -295.554878 0.104E-03 0.328169 0.959E-03 0.005236 0.122E-04 16499.5734
1691 -295.554882 0.104E-03 0.328211 0.957E-03 0.005236 0.122E-04 16517.2127
1704 -295.554886 0.103E-03 0.328253 0.952E-03 0.005237 0.121E-04 16530.1078
1715 -295.554899 0.102E-03 0.328374 0.947E-03 0.005238 0.120E-04 16540.4216
1733 -295.554895 0.102E-03 0.328327 0.941E-03 0.005238 0.119E-04 16555.3278
1742 -295.554893 0.101E-03 0.328330 0.937E-03 0.005237 0.119E-04 16563.3955
1748 -295.554887 0.101E-03 0.328287 0.935E-03 0.005236 0.118E-04 16572.5661
1756 -295.554881 0.101E-03 0.328252 0.932E-03 0.005235 0.118E-04 16579.3003
1770 -295.554868 0.100E-03 0.328135 0.928E-03 0.005234 0.118E-04 16592.8355
1786 -295.554852 0.998E-04 0.327997 0.923E-03 0.005232 0.117E-04 16596.3617
1794 -295.554852 0.997E-04 0.327991 0.921E-03 0.005232 0.117E-04 16599.8594
1812 -295.554874 0.993E-04 0.328192 0.917E-03 0.005235 0.116E-04 16613.1589
1813 -295.554876 0.992E-04 0.328206 0.917E-03 0.005235 0.116E-04 16620.8997
1846 -295.554878 0.981E-04 0.328228 0.907E-03 0.005235 0.115E-04 16638.1623
1856 -295.554870 0.977E-04 0.328154 0.903E-03 0.005234 0.114E-04 16645.5850
1868 -295.554865 0.975E-04 0.328109 0.900E-03 0.005233 0.114E-04 16658.0680
1877 -295.554858 0.973E-04 0.328036 0.900E-03 0.005233 0.114E-04 16674.5415
1895 -295.554858 0.967E-04 0.328037 0.894E-03 0.005233 0.113E-04 16678.5051
1899 -295.554855 0.966E-04 0.328008 0.892E-03 0.005232 0.113E-04 16680.8030
1904 -295.554854 0.964E-04 0.328007 0.890E-03 0.005232 0.113E-04 16690.3022
1923 -295.554877 0.963E-04 0.328219 0.890E-03 0.005235 0.113E-04 16706.1804
1933 -295.554876 0.951E-04 0.328234 0.882E-03 0.005234 0.111E-04 16712.7861
1958 -295.554882 0.944E-04 0.328284 0.875E-03 0.005235 0.110E-04 16721.6592
1968 -295.554880 0.942E-04 0.328249 0.873E-03 0.005235 0.110E-04 16726.9095
1986 -295.554884 0.939E-04 0.328289 0.870E-03 0.005236 0.110E-04 16752.9981
2010 -295.554872 0.933E-04 0.328209 0.865E-03 0.005234 0.109E-04 16758.3105
2015 -295.554870 0.931E-04 0.328181 0.863E-03 0.005234 0.109E-04 16761.8872
2018 -295.554866 0.930E-04 0.328141 0.862E-03 0.005233 0.109E-04 16765.3480
2032 -295.554867 0.926E-04 0.328150 0.858E-03 0.005233 0.108E-04 16773.4124
2054 -295.554872 0.922E-04 0.328202 0.853E-03 0.005234 0.108E-04 16790.0723
2059 -295.554870 0.919E-04 0.328169 0.851E-03 0.005234 0.107E-04 16795.8283
2062 -295.554867 0.919E-04 0.328143 0.851E-03 0.005233 0.107E-04 16797.7385
2074 -295.554855 0.917E-04 0.328060 0.849E-03 0.005232 0.107E-04 16815.6180
2118 -295.554875 0.908E-04 0.328296 0.842E-03 0.005233 0.106E-04 16844.9522
2130 -295.554884 0.907E-04 0.328375 0.841E-03 0.005234 0.106E-04 16858.8488
2146 -295.554878 0.904E-04 0.328314 0.838E-03 0.005234 0.106E-04 16866.8486
2169 -295.554870 0.898E-04 0.328230 0.833E-03 0.005233 0.105E-04 16882.9264
2177 -295.554865 0.895E-04 0.328196 0.831E-03 0.005232 0.104E-04 16887.6287
2206 -295.554868 0.879E-04 0.328241 0.817E-03 0.005233 0.103E-04 16912.9795
2243 -295.554843 0.871E-04 0.328019 0.809E-03 0.005230 0.102E-04 16933.9641
2255 -295.554841 0.868E-04 0.327990 0.806E-03 0.005230 0.101E-04 16935.8774
2266 -295.554844 0.866E-04 0.328019 0.803E-03 0.005230 0.101E-04 16947.2559
2277 -295.554836 0.863E-04 0.327946 0.801E-03 0.005229 0.101E-04 16952.0995
2300 -295.554831 0.859E-04 0.327909 0.797E-03 0.005228 0.100E-04 16972.6937
2305 -295.554832 0.857E-04 0.327914 0.795E-03 0.005229 0.100E-04 16973.7716
2335 -295.554824 0.853E-04 0.327826 0.790E-03 0.005228 0.996E-05 16998.5701
2370 -295.554831 0.845E-04 0.327907 0.783E-03 0.005229 0.988E-05 17015.5068
2373 -295.554831 0.844E-04 0.327912 0.782E-03 0.005228 0.987E-05 17021.0551
2376 -295.554833 0.845E-04 0.327925 0.782E-03 0.005229 0.988E-05 17030.8505
2397 -295.554832 0.842E-04 0.327896 0.780E-03 0.005229 0.985E-05 17046.1148
2425 -295.554845 0.836E-04 0.328004 0.774E-03 0.005230 0.977E-05 17054.3925
2427 -295.554843 0.835E-04 0.327988 0.774E-03 0.005230 0.977E-05 17060.3157
2460 -295.554843 0.829E-04 0.327967 0.768E-03 0.005230 0.969E-05 17062.8317
2462 -295.554845 0.828E-04 0.327995 0.768E-03 0.005231 0.968E-05 17091.1849
2489 -295.554854 0.824E-04 0.328079 0.764E-03 0.005232 0.964E-05 17109.8374
2510 -295.554861 0.820E-04 0.328135 0.760E-03 0.005232 0.959E-05 17120.4039
2512 -295.554862 0.820E-04 0.328155 0.760E-03 0.005233 0.959E-05 17127.0364
2533 -295.554839 0.805E-04 0.327968 0.747E-03 0.005230 0.940E-05 17131.3996
2534 -295.554839 0.805E-04 0.327968 0.747E-03 0.005230 0.940E-05 17174.7279
2635 -295.554866 0.788E-04 0.328158 0.730E-03 0.005233 0.922E-05 17179.4552
2642 -295.554865 0.786E-04 0.328157 0.729E-03 0.005233 0.920E-05 17180.9539
2647 -295.554864 0.785E-04 0.328142 0.728E-03 0.005233 0.919E-05 17182.2345
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.232935591962815E-003
-------
.. >>>>> [ RES MEM : 14.359951 GB ] [ VIRT MEM : 26.035030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18598.300547 s ] [ CPU TIME: 2195463.254411 s ] <<<<< ..
* Number of generators 20971438
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.359962 GB ] [ VIRT MEM : 26.035030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18598.786553 s ] [ CPU TIME: 2195463.740193 s ] <<<<< ..
* Number of selectors 20971438
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9672534842315423
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.51451552
# PT2 -0.04034626 0.00007836
# rPT2 -0.04013623 0.00007795
#
# E+PT2 -295.55486178 0.00007836
# E+rPT2 -295.55465175 0.00007795
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 2.987112303131200E-003
E = -295.514515523072
Variance = 0.328126381080907 +/- 7.262717077358605E-004
PT norm = 7.233903228522492E-002 +/- 6.336100051983163E-005
PT2 = -4.034625623889928E-002 +/- 7.835879301532865E-005
rPT2 = -4.013622595357973E-002 +/- 7.795088107532472E-005
E+PT2 = -295.554861779311 +/- 7.835879301532865E-005
E+rPT2 = -295.554651749026 +/- 7.795088107532472E-005
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 15.219353 GB ] [ VIRT MEM : 26.113159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18607.942414 s ] [ CPU TIME: 2196458.087171 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 = 212.857674383018
Ven = -1115.83975850194
Vee = 312.154801471305
Vecp = 0.000000000000000E+000
T = 295.312767124548
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 15.222828 GB ] [ VIRT MEM : 26.113159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18632.164390 s ] [ CPU TIME: 2199558.244602 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 15.222836 GB ] [ VIRT MEM : 26.113159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18632.201264 s ] [ CPU TIME: 2199562.925222 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 15.222836 GB ] [ VIRT MEM : 26.113159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18632.471723 s ] [ CPU TIME: 2199587.374475 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 15.222839 GB ] [ VIRT MEM : 26.113159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18632.513955 s ] [ CPU TIME: 2199592.721783 s ] <<<<< ..
* Number of unique alpha determinants 1745441
* Number of unique beta determinants 1745383
* Saved determinants 41943040
.. >>>>> [ RES MEM : 21.535843 GB ] [ VIRT MEM : 32.169323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20301.172957 s ] [ CPU TIME: 2205451.323708 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) 67.91184822469950
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.5145155231 0.002987 0.124E-02
1 -295.5231631872 0.002501 0.102E-03
2 -295.5233556419 0.002516 0.917E-05
3 -295.5233845660 0.002538 0.181E-05
4 -295.5233930628 0.002538 0.618E-06
5 -295.5233958761 0.002534 0.183E-06
6 -295.5233966597 0.002533 0.553E-07
7 -295.5233969110 0.002533 0.162E-07
8 -295.5233969838 0.002533 0.437E-08
9 -295.5233970017 0.002533 0.107E-08
10 -295.5233970060 0.002533 0.252E-09
11 -295.5233970070 0.002533 0.637E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 67.230209 GB ] [ VIRT MEM : 83.399567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31247.135944 s ] [ CPU TIME: 2236951.459192 s ] <<<<< ..
.. >>>>> [ RES MEM : 21.292755 GB ] [ VIRT MEM : 31.834606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31251.678882 s ] [ CPU TIME: 2236955.984560 s ] <<<<< ..
* Energy of state 1 -295.5233970069590
* S^2 of state 1 0.2532601710402372E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 21.285816 GB ] [ VIRT MEM : 31.834606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31546.695598 s ] [ CPU TIME: 2238904.077670 s ] <<<<< ..
* Number of generators 41942861
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.316414 GB ] [ VIRT MEM : 32.866169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31572.214648 s ] [ CPU TIME: 2239291.841513 s ] <<<<< ..
* Number of selectors 41942861
* pt2_n_tasks_max 870
* PT2 Energy denominator -295.5233970069590
.. >>>>> [ RES MEM : 28.632271 GB ] [ VIRT MEM : 39.148705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31597.324778 s ] [ CPU TIME: 2240995.426977 s ] <<<<< ..
* Number of generators 41942861
* Number of comb teeth 100
.. >>>>> [ RES MEM : 28.632271 GB ] [ VIRT MEM : 39.148705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31598.286447 s ] [ CPU TIME: 2240996.386574 s ] <<<<< ..
* Number of selectors 41942861
* pt2_n_tasks_max 870
* Number of tasks 42541328
* Number of fragmented tasks 11432
* Number of threads for PT2 128
* Memory (Gb) 49.46394773375243
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.556490 0.149E-02 0.272436 0.183E-01 0.004241 0.157E-03 4138.4036
4 -295.557402 0.141E-02 0.283012 0.169E-01 0.004324 0.139E-03 4953.7503
5 -295.557510 0.107E-02 0.283513 0.128E-01 0.004340 0.106E-03 5642.8794
6 -295.558120 0.108E-02 0.287967 0.113E-01 0.004415 0.116E-03 6406.7878
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1370 -295.557711 0.118E-03 0.287482 0.112E-02 0.004320 0.136E-04 32500.2912
1371 -295.557718 0.118E-03 0.287550 0.112E-02 0.004321 0.136E-04 32505.7288
1372 -295.557716 0.118E-03 0.287521 0.112E-02 0.004321 0.136E-04 32517.0577
1378 -295.557728 0.118E-03 0.287651 0.112E-02 0.004322 0.135E-04 32555.0085
1380 -295.557728 0.118E-03 0.287653 0.111E-02 0.004322 0.135E-04 32563.7363
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1393 -295.557718 0.117E-03 0.287574 0.111E-02 0.004321 0.135E-04 32625.2864
1401 -295.557712 0.117E-03 0.287532 0.111E-02 0.004320 0.134E-04 32668.8971
1402 -295.557712 0.117E-03 0.287537 0.111E-02 0.004320 0.134E-04 32672.5280
1404 -295.557713 0.117E-03 0.287544 0.110E-02 0.004320 0.134E-04 32677.4946
1407 -295.557712 0.117E-03 0.287544 0.110E-02 0.004320 0.134E-04 32687.4727
1414 -295.557700 0.116E-03 0.287435 0.110E-02 0.004319 0.133E-04 32730.2785
1416 -295.557706 0.116E-03 0.287488 0.110E-02 0.004319 0.133E-04 32739.4641
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1429 -295.557702 0.116E-03 0.287480 0.109E-02 0.004319 0.132E-04 32794.4393
1439 -295.557717 0.116E-03 0.287628 0.109E-02 0.004320 0.132E-04 32847.8363
1440 -295.557717 0.115E-03 0.287637 0.109E-02 0.004320 0.132E-04 32852.0656
1442 -295.557722 0.115E-03 0.287665 0.109E-02 0.004321 0.132E-04 32857.7141
1451 -295.557731 0.115E-03 0.287740 0.109E-02 0.004322 0.132E-04 32899.2511
1453 -295.557742 0.115E-03 0.287837 0.109E-02 0.004323 0.132E-04 32908.4625
1458 -295.557738 0.115E-03 0.287787 0.108E-02 0.004323 0.131E-04 32930.7548
1461 -295.557741 0.114E-03 0.287804 0.108E-02 0.004324 0.131E-04 32963.2959
1464 -295.557741 0.114E-03 0.287824 0.108E-02 0.004323 0.131E-04 32966.9974
1473 -295.557741 0.114E-03 0.287797 0.108E-02 0.004323 0.131E-04 33008.9609
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1476 -295.557733 0.114E-03 0.287726 0.108E-02 0.004323 0.131E-04 33016.1006
1477 -295.557732 0.114E-03 0.287718 0.108E-02 0.004322 0.131E-04 33024.1258
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1489 -295.557734 0.114E-03 0.287709 0.108E-02 0.004323 0.130E-04 33098.3689
1494 -295.557731 0.113E-03 0.287703 0.107E-02 0.004322 0.130E-04 33118.6633
1501 -295.557726 0.113E-03 0.287651 0.107E-02 0.004322 0.130E-04 33131.8844
1502 -295.557722 0.113E-03 0.287624 0.107E-02 0.004321 0.130E-04 33133.6477
1513 -295.557732 0.113E-03 0.287685 0.106E-02 0.004323 0.129E-04 33180.5888
1514 -295.557730 0.113E-03 0.287660 0.106E-02 0.004323 0.129E-04 33200.5295
1528 -295.557740 0.112E-03 0.287765 0.106E-02 0.004324 0.128E-04 33241.0902
1533 -295.557734 0.112E-03 0.287699 0.105E-02 0.004323 0.128E-04 33271.3972
1538 -295.557729 0.111E-03 0.287651 0.105E-02 0.004322 0.128E-04 33291.5069
1542 -295.557726 0.111E-03 0.287629 0.105E-02 0.004322 0.127E-04 33302.4517
1554 -295.557736 0.111E-03 0.287719 0.105E-02 0.004323 0.127E-04 33351.5791
1557 -295.557737 0.111E-03 0.287720 0.104E-02 0.004323 0.127E-04 33369.8231
1569 -295.557751 0.110E-03 0.287838 0.104E-02 0.004325 0.126E-04 33412.0516
1575 -295.557754 0.110E-03 0.287848 0.104E-02 0.004326 0.126E-04 33443.3877
1580 -295.557747 0.110E-03 0.287779 0.103E-02 0.004325 0.126E-04 33460.4039
1583 -295.557744 0.109E-03 0.287744 0.103E-02 0.004325 0.126E-04 33483.5359
1596 -295.557732 0.109E-03 0.287609 0.103E-02 0.004324 0.125E-04 33514.9558
1601 -295.557732 0.109E-03 0.287596 0.103E-02 0.004324 0.125E-04 33539.5371
1611 -295.557726 0.109E-03 0.287545 0.102E-02 0.004323 0.125E-04 33587.6141
1618 -295.557723 0.108E-03 0.287515 0.102E-02 0.004323 0.124E-04 33617.4671
1621 -295.557724 0.108E-03 0.287524 0.102E-02 0.004323 0.124E-04 33630.4798
1624 -295.557726 0.108E-03 0.287543 0.102E-02 0.004323 0.124E-04 33645.5787
1627 -295.557723 0.108E-03 0.287519 0.102E-02 0.004323 0.124E-04 33656.8270
1634 -295.557730 0.108E-03 0.287576 0.102E-02 0.004324 0.123E-04 33704.5098
1640 -295.557735 0.107E-03 0.287637 0.101E-02 0.004324 0.123E-04 33719.6780
1653 -295.557735 0.107E-03 0.287662 0.101E-02 0.004324 0.123E-04 33755.1038
1662 -295.557730 0.107E-03 0.287599 0.101E-02 0.004323 0.122E-04 33788.8306
1665 -295.557730 0.107E-03 0.287601 0.101E-02 0.004323 0.122E-04 33802.5379
1669 -295.557734 0.107E-03 0.287643 0.101E-02 0.004324 0.122E-04 33811.9512
1671 -295.557728 0.107E-03 0.287594 0.101E-02 0.004323 0.122E-04 33843.5084
1684 -295.557724 0.106E-03 0.287580 0.100E-02 0.004322 0.122E-04 33874.5848
1685 -295.557721 0.106E-03 0.287548 0.100E-02 0.004322 0.122E-04 33880.8967
1687 -295.557726 0.106E-03 0.287591 0.100E-02 0.004322 0.121E-04 33887.9164
1696 -295.557724 0.106E-03 0.287597 0.998E-03 0.004322 0.121E-04 33923.1467
1704 -295.557724 0.105E-03 0.287593 0.995E-03 0.004322 0.121E-04 33958.8780
1707 -295.557722 0.105E-03 0.287575 0.993E-03 0.004322 0.120E-04 33969.0142
1710 -295.557726 0.105E-03 0.287614 0.992E-03 0.004322 0.120E-04 34001.0280
1719 -295.557721 0.105E-03 0.287581 0.990E-03 0.004322 0.120E-04 34012.0836
1725 -295.557713 0.105E-03 0.287530 0.988E-03 0.004321 0.120E-04 34041.7104
1726 -295.557711 0.105E-03 0.287515 0.988E-03 0.004320 0.120E-04 34044.7677
1727 -295.557710 0.104E-03 0.287505 0.987E-03 0.004320 0.120E-04 34047.1821
1728 -295.557709 0.104E-03 0.287498 0.987E-03 0.004320 0.119E-04 34058.5490
1738 -295.557711 0.104E-03 0.287525 0.985E-03 0.004320 0.119E-04 34093.9318
1748 -295.557708 0.104E-03 0.287497 0.981E-03 0.004320 0.119E-04 34129.4291
1751 -295.557706 0.104E-03 0.287466 0.979E-03 0.004320 0.119E-04 34138.5223
1759 -295.557696 0.103E-03 0.287357 0.976E-03 0.004319 0.118E-04 34171.2262
1762 -295.557689 0.103E-03 0.287293 0.978E-03 0.004318 0.118E-04 34181.8220
1770 -295.557691 0.103E-03 0.287328 0.975E-03 0.004318 0.118E-04 34211.9949
1771 -295.557693 0.103E-03 0.287343 0.975E-03 0.004318 0.118E-04 34231.1024
1773 -295.557696 0.103E-03 0.287384 0.974E-03 0.004318 0.118E-04 34239.2301
1784 -295.557692 0.103E-03 0.287365 0.971E-03 0.004318 0.118E-04 34263.1953
1794 -295.557691 0.102E-03 0.287357 0.967E-03 0.004318 0.117E-04 34309.1130
1796 -295.557694 0.102E-03 0.287377 0.966E-03 0.004318 0.117E-04 34331.3107
1806 -295.557700 0.102E-03 0.287415 0.963E-03 0.004319 0.117E-04 34341.8040
1809 -295.557703 0.102E-03 0.287456 0.965E-03 0.004319 0.117E-04 34353.0135
1817 -295.557702 0.102E-03 0.287437 0.963E-03 0.004319 0.117E-04 34382.7791
1818 -295.557700 0.102E-03 0.287413 0.963E-03 0.004319 0.117E-04 34407.0471
1825 -295.557695 0.102E-03 0.287383 0.960E-03 0.004318 0.116E-04 34410.6847
1832 -295.557700 0.101E-03 0.287435 0.958E-03 0.004319 0.116E-04 34435.2714
1845 -295.557710 0.101E-03 0.287529 0.954E-03 0.004320 0.115E-04 34493.7536
1851 -295.557703 0.101E-03 0.287468 0.953E-03 0.004319 0.115E-04 34511.8879
1854 -295.557698 0.101E-03 0.287428 0.952E-03 0.004319 0.115E-04 34531.8943
1866 -295.557688 0.100E-03 0.287313 0.947E-03 0.004318 0.114E-04 34566.4651
1871 -295.557689 0.100E-03 0.287314 0.946E-03 0.004318 0.114E-04 34578.8925
1874 -295.557683 0.100E-03 0.287265 0.945E-03 0.004317 0.114E-04 34580.8614
1880 -295.557684 0.998E-04 0.287292 0.944E-03 0.004317 0.114E-04 34603.3717
1897 -295.557676 0.994E-04 0.287239 0.939E-03 0.004316 0.114E-04 34656.5724
1903 -295.557676 0.992E-04 0.287230 0.937E-03 0.004316 0.114E-04 34675.6184
1905 -295.557677 0.991E-04 0.287236 0.937E-03 0.004316 0.113E-04 34686.1359
1908 -295.557669 0.991E-04 0.287166 0.937E-03 0.004315 0.113E-04 34701.4123
1929 -295.557675 0.983E-04 0.287190 0.930E-03 0.004316 0.112E-04 34732.6420
1938 -295.557675 0.981E-04 0.287213 0.928E-03 0.004316 0.112E-04 34734.3548
1939 -295.557677 0.980E-04 0.287230 0.927E-03 0.004316 0.112E-04 34736.7421
1941 -295.557681 0.980E-04 0.287276 0.927E-03 0.004316 0.112E-04 34747.3198
1956 -295.557672 0.974E-04 0.287192 0.922E-03 0.004315 0.111E-04 34767.6596
1994 -295.557673 0.964E-04 0.287201 0.912E-03 0.004315 0.110E-04 34818.7672
2008 -295.557666 0.961E-04 0.287136 0.910E-03 0.004315 0.110E-04 34842.5223
2015 -295.557658 0.959E-04 0.287070 0.909E-03 0.004314 0.110E-04 34849.4761
2027 -295.557655 0.957E-04 0.287050 0.906E-03 0.004313 0.109E-04 34883.6653
2045 -295.557670 0.953E-04 0.287200 0.903E-03 0.004315 0.109E-04 34893.7236
2050 -295.557672 0.951E-04 0.287210 0.901E-03 0.004315 0.109E-04 34902.1884
2058 -295.557673 0.948E-04 0.287218 0.898E-03 0.004315 0.108E-04 34912.8319
2071 -295.557666 0.945E-04 0.287142 0.895E-03 0.004315 0.108E-04 34922.3456
2106 -295.557663 0.938E-04 0.287115 0.888E-03 0.004314 0.107E-04 34923.7602
2107 -295.557661 0.938E-04 0.287095 0.888E-03 0.004314 0.107E-04 34927.1661
2108 -295.557667 0.939E-04 0.287152 0.890E-03 0.004315 0.107E-04 34981.2571
2124 -295.557666 0.938E-04 0.287149 0.887E-03 0.004315 0.107E-04 35021.7872
2153 -295.557645 0.930E-04 0.286949 0.880E-03 0.004312 0.106E-04 35049.1522
2159 -295.557646 0.927E-04 0.286956 0.878E-03 0.004312 0.106E-04 35058.3913
2163 -295.557649 0.926E-04 0.286987 0.876E-03 0.004313 0.106E-04 35065.9993
2174 -295.557652 0.919E-04 0.287030 0.870E-03 0.004313 0.105E-04 35076.6451
2180 -295.557647 0.918E-04 0.286991 0.868E-03 0.004312 0.105E-04 35079.2306
2221 -295.557650 0.908E-04 0.287042 0.860E-03 0.004312 0.104E-04 35080.6731
2225 -295.557648 0.907E-04 0.287026 0.859E-03 0.004312 0.104E-04 35146.5553
2241 -295.557631 0.905E-04 0.286881 0.857E-03 0.004310 0.103E-04 35164.4152
2253 -295.557623 0.901E-04 0.286816 0.854E-03 0.004309 0.103E-04 35187.7104
2272 -295.557610 0.898E-04 0.286685 0.850E-03 0.004308 0.103E-04 35220.2987
2278 -295.557611 0.899E-04 0.286680 0.850E-03 0.004308 0.103E-04 35226.5054
2282 -295.557615 0.900E-04 0.286729 0.851E-03 0.004308 0.103E-04 35227.9249
2291 -295.557611 0.898E-04 0.286701 0.850E-03 0.004307 0.103E-04 35236.9228
2293 -295.557612 0.897E-04 0.286708 0.849E-03 0.004307 0.103E-04 35249.8477
2328 -295.557631 0.890E-04 0.286877 0.842E-03 0.004310 0.102E-04 35253.5265
2343 -295.557642 0.887E-04 0.286977 0.839E-03 0.004311 0.101E-04 35327.4572
2357 -295.557637 0.884E-04 0.286924 0.837E-03 0.004311 0.101E-04 35339.8246
2374 -295.557623 0.881E-04 0.286791 0.833E-03 0.004309 0.101E-04 35352.0249
2394 -295.557606 0.876E-04 0.286637 0.829E-03 0.004307 0.100E-04 35386.0690
2400 -295.557607 0.874E-04 0.286646 0.827E-03 0.004307 0.100E-04 35407.3436
2418 -295.557609 0.869E-04 0.286674 0.822E-03 0.004307 0.994E-05 35414.2530
2460 -295.557635 0.863E-04 0.286915 0.817E-03 0.004310 0.987E-05 35419.1408
2465 -295.557636 0.861E-04 0.286936 0.816E-03 0.004310 0.985E-05 35423.4130
2469 -295.557636 0.860E-04 0.286931 0.814E-03 0.004310 0.983E-05 35426.3483
2470 -295.557637 0.860E-04 0.286935 0.814E-03 0.004310 0.983E-05 35431.6649
2472 -295.557634 0.859E-04 0.286921 0.814E-03 0.004310 0.983E-05 35433.9445
2473 -295.557638 0.860E-04 0.286950 0.814E-03 0.004311 0.984E-05 35489.9096
2482 -295.557641 0.853E-04 0.286981 0.808E-03 0.004311 0.975E-05 35521.9555
2492 -295.557647 0.851E-04 0.287042 0.806E-03 0.004311 0.972E-05 35535.3200
2512 -295.557638 0.849E-04 0.286941 0.804E-03 0.004311 0.970E-05 35551.2745
2517 -295.557632 0.848E-04 0.286885 0.803E-03 0.004310 0.969E-05 35564.1946
2533 -295.557628 0.845E-04 0.286857 0.801E-03 0.004309 0.964E-05 35572.2711
2538 -295.557628 0.843E-04 0.286865 0.800E-03 0.004309 0.963E-05 35576.2779
2580 -295.557618 0.836E-04 0.286778 0.792E-03 0.004308 0.955E-05 35577.5055
2582 -295.557621 0.835E-04 0.286792 0.791E-03 0.004309 0.954E-05 35582.0373
2586 -295.557622 0.834E-04 0.286802 0.790E-03 0.004309 0.953E-05 35584.0943
2588 -295.557624 0.833E-04 0.286823 0.790E-03 0.004309 0.952E-05 35585.7350
2589 -295.557623 0.833E-04 0.286820 0.790E-03 0.004309 0.952E-05 35595.1975
2595 -295.557621 0.832E-04 0.286796 0.788E-03 0.004309 0.951E-05 35665.5779
2619 -295.557608 0.827E-04 0.286661 0.784E-03 0.004307 0.946E-05 35690.6891
2629 -295.557615 0.829E-04 0.286750 0.786E-03 0.004308 0.948E-05 35704.5192
2641 -295.557614 0.827E-04 0.286746 0.783E-03 0.004308 0.945E-05 35728.1140
2649 -295.557610 0.825E-04 0.286717 0.781E-03 0.004307 0.942E-05 35733.0798
2656 -295.557603 0.824E-04 0.286657 0.780E-03 0.004306 0.941E-05 35737.4457
2702 -295.557607 0.818E-04 0.286706 0.775E-03 0.004307 0.935E-05 35738.8671
2707 -295.557605 0.817E-04 0.286688 0.774E-03 0.004306 0.934E-05 35740.2440
2711 -295.557605 0.816E-04 0.286684 0.773E-03 0.004306 0.933E-05 35743.2843
2712 -295.557606 0.816E-04 0.286689 0.773E-03 0.004306 0.932E-05 35747.0791
2713 -295.557604 0.816E-04 0.286669 0.773E-03 0.004306 0.932E-05 35751.5523
2715 -295.557602 0.815E-04 0.286654 0.772E-03 0.004306 0.932E-05 35752.8532
2716 -295.557599 0.815E-04 0.286627 0.772E-03 0.004306 0.932E-05 35762.7537
2728 -295.557603 0.813E-04 0.286661 0.770E-03 0.004306 0.930E-05 35829.9546
2746 -295.557612 0.811E-04 0.286744 0.768E-03 0.004307 0.928E-05 35857.9991
2757 -295.557609 0.808E-04 0.286702 0.765E-03 0.004307 0.925E-05 35872.7054
2768 -295.557611 0.807E-04 0.286726 0.764E-03 0.004307 0.922E-05 35880.3592
2773 -295.557615 0.806E-04 0.286767 0.763E-03 0.004307 0.921E-05 35892.1426
2775 -295.557616 0.805E-04 0.286778 0.762E-03 0.004308 0.920E-05 35914.5388
2839 -295.557626 0.798E-04 0.286878 0.755E-03 0.004309 0.913E-05 35921.5889
2846 -295.557626 0.798E-04 0.286871 0.755E-03 0.004309 0.913E-05 35925.4990
2847 -295.557625 0.797E-04 0.286871 0.754E-03 0.004309 0.912E-05 35927.5595
2848 -295.557625 0.797E-04 0.286867 0.754E-03 0.004309 0.912E-05 35930.6697
2850 -295.557630 0.788E-04 0.286919 0.748E-03 0.004309 0.900E-05 35937.7418
2853 -295.557628 0.788E-04 0.286902 0.747E-03 0.004309 0.899E-05 36012.8543
2873 -295.557632 0.784E-04 0.286937 0.744E-03 0.004309 0.895E-05 36031.1266
2883 -295.557631 0.783E-04 0.286931 0.743E-03 0.004309 0.893E-05 36038.0429
2889 -295.557629 0.782E-04 0.286918 0.742E-03 0.004309 0.892E-05 36045.7170
2898 -295.557630 0.780E-04 0.286941 0.741E-03 0.004309 0.890E-05 36055.1694
2903 -295.557627 0.780E-04 0.286918 0.741E-03 0.004308 0.890E-05 36074.4572
2916 -295.557627 0.779E-04 0.286913 0.739E-03 0.004308 0.888E-05 36078.3911
2952 -295.557626 0.775E-04 0.286901 0.736E-03 0.004308 0.884E-05 36085.9826
2966 -295.557620 0.774E-04 0.286857 0.734E-03 0.004307 0.882E-05 36088.8296
2970 -295.557618 0.773E-04 0.286833 0.734E-03 0.004307 0.881E-05 36092.2528
2971 -295.557618 0.773E-04 0.286841 0.733E-03 0.004307 0.881E-05 36105.4497
2976 -295.557619 0.774E-04 0.286852 0.735E-03 0.004307 0.881E-05 36108.1542
2982 -295.557622 0.772E-04 0.286872 0.733E-03 0.004308 0.880E-05 36111.5488
2984 -295.557625 0.772E-04 0.286900 0.733E-03 0.004308 0.880E-05 36115.3238
2986 -295.557623 0.772E-04 0.286883 0.733E-03 0.004308 0.880E-05 36119.3343
2987 -295.557625 0.772E-04 0.286901 0.733E-03 0.004308 0.880E-05 36122.8565
2988 -295.557626 0.772E-04 0.286907 0.733E-03 0.004308 0.879E-05 36175.9100
3003 -295.557625 0.769E-04 0.286904 0.730E-03 0.004308 0.876E-05 36192.6272
3009 -295.557629 0.768E-04 0.286934 0.729E-03 0.004309 0.876E-05 36215.6675
3022 -295.557624 0.768E-04 0.286882 0.729E-03 0.004308 0.875E-05 36224.7239
3031 -295.557626 0.766E-04 0.286899 0.727E-03 0.004308 0.873E-05 36240.6879
3034 -295.557626 0.765E-04 0.286899 0.727E-03 0.004308 0.872E-05 36244.0580
3042 -295.557630 0.765E-04 0.286948 0.726E-03 0.004309 0.872E-05 36252.5509
3093 -295.557613 0.758E-04 0.286783 0.719E-03 0.004307 0.864E-05 36253.6833
3096 -295.557619 0.759E-04 0.286845 0.720E-03 0.004307 0.865E-05 36257.4216
3098 -295.557618 0.759E-04 0.286831 0.720E-03 0.004307 0.865E-05 36259.6666
3102 -295.557616 0.758E-04 0.286808 0.719E-03 0.004307 0.864E-05 36265.9756
3104 -295.557618 0.758E-04 0.286829 0.719E-03 0.004307 0.864E-05 36272.0173
3113 -295.557624 0.756E-04 0.286885 0.718E-03 0.004308 0.862E-05 36275.2960
3115 -295.557624 0.756E-04 0.286893 0.718E-03 0.004308 0.862E-05 36276.4085
3116 -295.557625 0.756E-04 0.286898 0.717E-03 0.004308 0.862E-05 36344.5448
3128 -295.557617 0.755E-04 0.286817 0.716E-03 0.004307 0.861E-05 36371.4103
3145 -295.557615 0.753E-04 0.286804 0.714E-03 0.004307 0.858E-05 36379.9513
3146 -295.557613 0.753E-04 0.286787 0.714E-03 0.004307 0.858E-05 36385.6492
3152 -295.557616 0.752E-04 0.286808 0.714E-03 0.004307 0.858E-05 36389.5066
3163 -295.557612 0.752E-04 0.286783 0.714E-03 0.004307 0.858E-05 36402.7524
3164 -295.557610 0.752E-04 0.286764 0.714E-03 0.004306 0.858E-05 36407.9742
3167 -295.557606 0.752E-04 0.286730 0.713E-03 0.004306 0.857E-05 36415.2956
3173 -295.557601 0.751E-04 0.286675 0.713E-03 0.004305 0.856E-05 36419.1355
3220 -295.557603 0.746E-04 0.286705 0.708E-03 0.004306 0.850E-05 36422.6133
3228 -295.557602 0.745E-04 0.286683 0.707E-03 0.004305 0.849E-05 36439.4758
3234 -295.557602 0.744E-04 0.286683 0.706E-03 0.004305 0.848E-05 36442.6699
3235 -295.557601 0.744E-04 0.286682 0.706E-03 0.004305 0.848E-05 36452.5403
3246 -295.557598 0.742E-04 0.286651 0.704E-03 0.004305 0.846E-05 36517.8675
3269 -295.557596 0.738E-04 0.286652 0.700E-03 0.004305 0.841E-05 36550.5514
3275 -295.557595 0.737E-04 0.286641 0.699E-03 0.004305 0.840E-05 36558.3279
3279 -295.557598 0.736E-04 0.286661 0.699E-03 0.004305 0.840E-05 36561.8829
3291 -295.557592 0.735E-04 0.286601 0.697E-03 0.004304 0.838E-05 36573.6292
3295 -295.557588 0.735E-04 0.286568 0.697E-03 0.004304 0.838E-05 36581.7897
3301 -295.557620 0.723E-04 0.286812 0.688E-03 0.004308 0.822E-05 36589.4541
3355 -295.557635 0.718E-04 0.286973 0.682E-03 0.004310 0.817E-05 36614.6451
3371 -295.557634 0.715E-04 0.286955 0.680E-03 0.004310 0.813E-05 36616.2933
3376 -295.557634 0.714E-04 0.286949 0.679E-03 0.004309 0.813E-05 36617.8882
3378 -295.557633 0.714E-04 0.286938 0.679E-03 0.004309 0.812E-05 36621.6988
3380 -295.557633 0.713E-04 0.286938 0.678E-03 0.004309 0.812E-05 36626.4515
3381 -295.557634 0.713E-04 0.286946 0.678E-03 0.004309 0.812E-05 36701.4304
3407 -295.557631 0.711E-04 0.286925 0.676E-03 0.004309 0.808E-05 36715.1345
3413 -295.557629 0.710E-04 0.286900 0.675E-03 0.004309 0.807E-05 36723.4536
3415 -295.557629 0.709E-04 0.286907 0.675E-03 0.004309 0.807E-05 36738.7306
3432 -295.557636 0.707E-04 0.286986 0.673E-03 0.004310 0.804E-05 36746.1465
3434 -295.557636 0.707E-04 0.286981 0.673E-03 0.004310 0.804E-05 36750.0156
3439 -295.557635 0.706E-04 0.286983 0.672E-03 0.004309 0.803E-05 36759.7500
3488 -295.557628 0.699E-04 0.286928 0.666E-03 0.004308 0.796E-05 36762.5813
3494 -295.557623 0.699E-04 0.286880 0.665E-03 0.004308 0.795E-05 36765.1439
3496 -295.557623 0.698E-04 0.286878 0.665E-03 0.004308 0.795E-05 36771.4203
3503 -295.557623 0.697E-04 0.286884 0.664E-03 0.004308 0.794E-05 36781.4056
3508 -295.557624 0.697E-04 0.286892 0.663E-03 0.004308 0.793E-05 36782.7462
3509 -295.557624 0.697E-04 0.286888 0.663E-03 0.004308 0.793E-05 36786.3651
3512 -295.557624 0.696E-04 0.286887 0.663E-03 0.004308 0.793E-05 36788.2707
3514 -295.557626 0.696E-04 0.286912 0.662E-03 0.004308 0.792E-05 36792.4348
3517 -295.557626 0.696E-04 0.286914 0.662E-03 0.004308 0.792E-05 36796.4467
3520 -295.557622 0.696E-04 0.286872 0.662E-03 0.004308 0.792E-05 36801.5010
3523 -295.557625 0.695E-04 0.286900 0.662E-03 0.004308 0.791E-05 36805.0950
3524 -295.557623 0.695E-04 0.286886 0.662E-03 0.004308 0.792E-05 36811.8840
3526 -295.557622 0.695E-04 0.286878 0.661E-03 0.004308 0.791E-05 36869.2740
3538 -295.557622 0.694E-04 0.286875 0.660E-03 0.004308 0.790E-05 36893.8061
3552 -295.557621 0.692E-04 0.286873 0.658E-03 0.004308 0.788E-05 36904.2964
3554 -295.557622 0.692E-04 0.286878 0.658E-03 0.004308 0.787E-05 36909.2041
3564 -295.557625 0.691E-04 0.286918 0.657E-03 0.004308 0.786E-05 36916.6969
3567 -295.557627 0.691E-04 0.286944 0.657E-03 0.004308 0.786E-05 36919.8837
3573 -295.557631 0.690E-04 0.286966 0.657E-03 0.004309 0.785E-05 36925.1572
3625 -295.557628 0.684E-04 0.286955 0.651E-03 0.004308 0.778E-05 36940.3372
3626 -295.557628 0.684E-04 0.286954 0.651E-03 0.004308 0.778E-05 37029.0459
3702 -295.557630 0.676E-04 0.286969 0.644E-03 0.004308 0.769E-05 37035.6830
3704 -295.557626 0.676E-04 0.286941 0.644E-03 0.004308 0.769E-05 37038.7805
3711 -295.557628 0.676E-04 0.286960 0.644E-03 0.004308 0.768E-05 37040.1781
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.308069128076819E-003
-------
.. >>>>> [ RES MEM : 25.764858 GB ] [ VIRT MEM : 37.770782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68808.187368 s ] [ CPU TIME: 6950208.749466 s ] <<<<< ..
* Number of generators 41942861
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.764870 GB ] [ VIRT MEM : 37.770782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68809.141324 s ] [ CPU TIME: 6950209.702503 s ] <<<<< ..
* Number of selectors 41942861
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9722560289838198
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.52339701
# PT2 -0.03423009 0.00006753
# rPT2 -0.03408326 0.00006724
#
# E+PT2 -295.55762710 0.00006753
# E+rPT2 -295.55748027 0.00006724
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 2.532601710402372E-003
E = -295.523397006959
Variance = 0.286949466723438 +/- 6.432547940615219E-004
PT norm = 6.563588293058012E-002 +/- 5.851359548436137E-005
PT2 = -3.423009427253527E-002 +/- 6.752988965091694E-005
rPT2 = -3.408326122705881E-002 +/- 6.724021416012842E-005
E+PT2 = -295.557627101232 +/- 6.752988965091694E-005
E+rPT2 = -295.557480268186 +/- 6.724021416012842E-005
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.84636393557
Vee = 312.134515776843
Vecp = 0.000000000000000E+000
T = 295.330776768746
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0401 -295.57340720
=========== ===================
* Number of unique alpha determinants 3028645
* Number of unique beta determinants 3030720
* Saved determinants 83886080
.. >>>>> [ RES MEM : 40.427677 GB ] [ VIRT MEM : 51.109360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73343.707058 s ] [ CPU TIME: 6981209.134554 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) 133.4081929065287
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.5233970068 0.002533 0.104E-02
1 -295.5308610466 0.002104 0.784E-04
2 -295.5310304042 0.002121 0.752E-05
Reference in New Issue Copy Permalink