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Ec/output/thiophene.nofci2.out

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Added outputs in output
2021-06-21 14:01:29 +02:00
Master : irene5398
Slaves : irene5402,irene5400,irene5399,irene5401,irene5406,irene5407,irene5415,irene5413,irene5409,irene5403,irene5411,irene5404,irene5410,irene5414,irene5408,irene5416,irene5405,irene5412,irene5417
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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 thiophene
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 14/05/2021 14:52:23
===============
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 : thiophene
Task server running : tcp://10.131.9.177:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000318 s ] [ CPU TIME: 0.029898 s ] <<<<< ..
* mo_num 94
MO map initialized: 9970345
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016319 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.038703 s ] [ CPU TIME: 0.253332 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016518 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.044211 s ] [ CPU TIME: 0.957006 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016518 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046670 s ] [ CPU TIME: 1.269532 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016518 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.049605 s ] [ CPU TIME: 1.642722 s ] <<<<< ..
AO map initialized : 12253725
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016724 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.054923 s ] [ CPU TIME: 2.311661 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016724 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.055722 s ] [ CPU TIME: 2.413116 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016724 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056582 s ] [ CPU TIME: 2.522689 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016842 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064420 s ] [ CPU TIME: 3.463345 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016891 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.070201 s ] [ CPU TIME: 4.181140 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.016918 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.075361 s ] [ CPU TIME: 4.773628 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016918 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076619 s ] [ CPU TIME: 4.934266 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017117 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.080532 s ] [ CPU TIME: 5.423987 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.210418 s ] [ CPU TIME: 17.452077 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019806 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.213004 s ] [ CPU TIME: 17.785165 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019833 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.278655 s ] [ CPU TIME: 26.123801 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019844 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.295101 s ] [ CPU TIME: 28.211214 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019859 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.299146 s ] [ CPU TIME: 28.726669 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.234796 -0.052169
C 6.000000 0.000000 -1.234796 -0.052169
C 6.000000 0.000000 0.711065 -1.313935
C 6.000000 0.000000 -0.711065 -1.313935
S 16.000000 0.000000 0.000000 1.149641
H 1.000000 0.000000 2.270319 0.235893
H 1.000000 0.000000 -2.270319 0.235893
H 1.000000 0.000000 1.316382 -2.205444
H 1.000000 0.000000 -1.316382 -2.205444
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0748 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 75.8041572570801 MB
Number of AO integrals : 6444674
cpu time : 399.558886000000 s
wall time : 3.29223895072937 s ( x 121.363877889690 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.121559 GB ] [ VIRT MEM : 8.907005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.346069 s ] [ CPU TIME: 401.240566 s ] <<<<< ..
Read mo_coef
Buffers : 28.68890 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.738880 GB ] [ VIRT MEM : 11.004894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.433305 s ] [ CPU TIME: 408.886762 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.738880 GB ] [ VIRT MEM : 11.004894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.434117 s ] [ CPU TIME: 408.991809 s ] <<<<< ..
6.060606 % in 2.30690002441406 s 95.9290466308594 MB
Molecular integrals provided:
Size of MO map 96.5389404296875 MB
Number of MO integrals: 5235626
cpu time : 261.296703000000 s
wall time : 2.71629810333252 s ( x 96.1958861140555 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.492805 GB ] [ VIRT MEM : 9.373547 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.143211 s ] [ CPU TIME: 673.293798 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.492805 GB ] [ VIRT MEM : 9.373547 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.145330 s ] [ CPU TIME: 673.564072 s ] <<<<< ..
* mo_label Natural
* Number of determinants 41943040
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.492805 GB ] [ VIRT MEM : 9.373547 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.308906 s ] [ CPU TIME: 687.560017 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.492805 GB ] [ VIRT MEM : 9.373547 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.309776 s ] [ CPU TIME: 687.560450 s ] <<<<< ..
* Dimension of the psi arrays 41943040
Starting slaves
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 2.999336 GB ] [ VIRT MEM : 12.123554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.312536 s ] [ CPU TIME: 2352.891542 s ] <<<<< ..
Read psi_coef 41943040 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 3.624359 GB ] [ VIRT MEM : 12.811062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 193.361160 s ] [ CPU TIME: 2765.875393 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.624359 GB ] [ VIRT MEM : 12.811062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 193.362142 s ] [ CPU TIME: 2765.875672 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.624359 GB ] [ VIRT MEM : 12.811062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 193.366472 s ] [ CPU TIME: 2765.875922 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 1208703
* Number of unique beta determinants 1209041
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 10.546909 GB ] [ VIRT MEM : 24.612160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.997289 s ] [ CPU TIME: 4051.029234 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 10.546997 GB ] [ VIRT MEM : 24.612160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.005117 s ] [ CPU TIME: 4052.007296 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 10.546997 GB ] [ VIRT MEM : 24.612160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.108032 s ] [ CPU TIME: 4060.181022 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 10.557858 GB ] [ VIRT MEM : 24.672287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.244511 s ] [ CPU TIME: 4077.338018 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 10.557858 GB ] [ VIRT MEM : 24.672287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.272178 s ] [ CPU TIME: 4080.877849 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 10.557858 GB ] [ VIRT MEM : 24.672287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.273186 s ] [ CPU TIME: 4081.006179 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 10.559601 GB ] [ VIRT MEM : 24.672287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.300275 s ] [ CPU TIME: 4084.472638 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 12.446259 GB ] [ VIRT MEM : 26.419697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 552.991566 s ] [ CPU TIME: 37906.579682 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.446259 GB ] [ VIRT MEM : 26.419697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 552.991805 s ] [ CPU TIME: 37906.579897 s ] <<<<< ..
* Nuclear repulsion energy 202.7006506490766
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 12.446259 GB ] [ VIRT MEM : 26.419697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 552.999468 s ] [ CPU TIME: 37906.580409 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 14.790108 GB ] [ VIRT MEM : 28.997841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 554.440382 s ] [ CPU TIME: 37978.087904 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.790222 GB ] [ VIRT MEM : 28.997841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 555.462766 s ] [ CPU TIME: 38017.960748 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 16.024670 GB ] [ VIRT MEM : 30.372845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 558.011946 s ] [ CPU TIME: 38203.019634 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.024670 GB ] [ VIRT MEM : 30.372845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 558.047501 s ] [ CPU TIME: 38203.020067 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.024670 GB ] [ VIRT MEM : 30.372845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 558.048445 s ] [ CPU TIME: 38203.020324 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.024670 GB ] [ VIRT MEM : 30.372845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 558.076367 s ] [ CPU TIME: 38203.020609 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.024670 GB ] [ VIRT MEM : 30.372845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 558.077150 s ] [ CPU TIME: 38203.020858 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 16.024670 GB ] [ VIRT MEM : 30.372845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 558.081317 s ] [ CPU TIME: 38203.021157 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 16.024670 GB ] [ VIRT MEM : 30.372845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 558.082892 s ] [ CPU TIME: 38203.021447 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 16.024670 GB ] [ VIRT MEM : 30.372845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 558.101111 s ] [ CPU TIME: 38203.021734 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 15.813255 GB ] [ VIRT MEM : 29.849323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 558.144828 s ] [ CPU TIME: 38205.495374 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.965931 GB ] [ VIRT MEM : 31.009441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 558.499542 s ] [ CPU TIME: 38229.947640 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 17.267273 GB ] [ VIRT MEM : 31.353195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 558.862151 s ] [ CPU TIME: 38276.327408 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 17.267273 GB ] [ VIRT MEM : 31.353195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 558.866488 s ] [ CPU TIME: 38276.884165 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.267273 GB ] [ VIRT MEM : 31.353195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 558.878399 s ] [ CPU TIME: 38278.397078 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 17.267273 GB ] [ VIRT MEM : 31.353195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 558.883444 s ] [ CPU TIME: 38279.038315 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.267273 GB ] [ VIRT MEM : 31.353195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 558.883689 s ] [ CPU TIME: 38279.071354 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) 65.09632001072168
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.9862823999 0.005594 0.818E-10
1 -551.9862824001 0.005594 0.244E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 44.506474 GB ] [ VIRT MEM : 88.526119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1199.940416 s ] [ CPU TIME: 101301.128151 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.318916 GB ] [ VIRT MEM : 31.807350 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1201.200181 s ] [ CPU TIME: 101302.386445 s ] <<<<< ..
* Energy of state 1 -551.9862824001135
* S^2 of state 1 0.5593684952164444E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 15.748840 GB ] [ VIRT MEM : 30.088593 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1443.043762 s ] [ CPU TIME: 103146.433943 s ] <<<<< ..
* Number of generators 41943000
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 17.467659 GB ] [ VIRT MEM : 31.979229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1444.447644 s ] [ CPU TIME: 103158.748760 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 17.786110 GB ] [ VIRT MEM : 32.322983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1444.812894 s ] [ CPU TIME: 103205.471782 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 17.786110 GB ] [ VIRT MEM : 32.322983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1444.813640 s ] [ CPU TIME: 103205.570784 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.652565 GB ] [ VIRT MEM : 27.558266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1456.065289 s ] [ CPU TIME: 103625.209830 s ] <<<<< ..
* Number of selectors 41943000
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 21.284729 GB ] [ VIRT MEM : 33.370792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1458.374650 s ] [ CPU TIME: 103652.801465 s ] <<<<< ..
* Number of core MOs 9
* pt2_n_tasks_max 950
* PT2 Energy denominator -551.9862824001135
.. >>>>> [ RES MEM : 25.203445 GB ] [ VIRT MEM : 37.640175 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1475.108364 s ] [ CPU TIME: 105476.057883 s ] <<<<< ..
* Number of generators 41943000
* Number of comb teeth 100
.. >>>>> [ RES MEM : 25.203445 GB ] [ VIRT MEM : 37.640175 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1475.957721 s ] [ CPU TIME: 105476.906935 s ] <<<<< ..
* Number of selectors 41943000
* pt2_n_tasks_max 950
* Number of tasks 43034683
* Number of fragmented tasks 18927
* Number of threads for PT2 128
* Memory (Gb) 52.50131284445524
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 85
Active MOs:
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 : 53.432426 GB ] [ VIRT MEM : 77.825394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1578.493671 s ] [ CPU TIME: 107083.371691 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 64.993336 GB ] [ VIRT MEM : 95.438438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1584.207999 s ] [ CPU TIME: 107768.609541 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 65.018314 GB ] [ VIRT MEM : 95.438438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1584.212275 s ] [ CPU TIME: 107769.162154 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 65.037449 GB ] [ VIRT MEM : 95.438438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1584.215595 s ] [ CPU TIME: 107769.587531 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 65.043240 GB ] [ VIRT MEM : 95.438438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1584.216696 s ] [ CPU TIME: 107769.728240 s ] <<<<< ..
3 -552.038492 0.379E-02 0.312739 0.209E-01 0.009042 0.699E-03 1290.7682
4 -552.038096 0.257E-02 0.311341 0.141E-01 0.008938 0.483E-03 1613.3589
5 -552.038554 0.201E-02 0.314321 0.111E-01 0.009004 0.372E-03 1872.4473
6 -552.038235 0.165E-02 0.312521 0.914E-02 0.008945 0.306E-03 2158.8891
7 -552.037632 0.152E-02 0.307780 0.912E-02 0.008870 0.268E-03 2413.2204
8 -552.037541 0.131E-02 0.306202 0.799E-02 0.008886 0.231E-03 2690.3466
9 -552.036979 0.129E-02 0.302546 0.797E-02 0.008801 0.220E-03 2973.4315
10 -552.037160 0.116E-02 0.304059 0.727E-02 0.008819 0.197E-03 3056.8677
11 -552.036864 0.109E-02 0.302152 0.684E-02 0.008773 0.184E-03 3099.0661
12 -552.036511 0.106E-02 0.300119 0.657E-02 0.008712 0.179E-03 3309.2261
13 -552.036773 0.101E-02 0.302468 0.650E-02 0.008738 0.166E-03 3390.0914
14 -552.036736 0.932E-03 0.302610 0.601E-02 0.008723 0.154E-03 3607.0570
15 -552.036492 0.900E-03 0.300569 0.595E-02 0.008699 0.146E-03 3761.9102
16 -552.036470 0.841E-03 0.300402 0.556E-02 0.008693 0.136E-03 3767.1689
17 -552.036966 0.936E-03 0.303083 0.589E-02 0.008785 0.159E-03 3847.4527
18 -552.037165 0.905E-03 0.304393 0.570E-02 0.008819 0.153E-03 4038.6676
19 -552.037100 0.856E-03 0.304077 0.539E-02 0.008806 0.145E-03 4255.3296
20 -552.037093 0.811E-03 0.304031 0.511E-02 0.008804 0.138E-03 4504.6378
22 -552.037380 0.767E-03 0.306095 0.489E-02 0.008844 0.128E-03 4612.3393
23 -552.037253 0.744E-03 0.305286 0.474E-02 0.008824 0.124E-03 4675.7895
24 -552.037059 0.738E-03 0.304265 0.465E-02 0.008788 0.124E-03 4801.5468
25 -552.036944 0.716E-03 0.303707 0.449E-02 0.008764 0.121E-03 4846.7844
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1415 -552.038452 0.129E-03 0.311872 0.753E-03 0.009048 0.231E-04 22955.2795
1420 -552.038461 0.129E-03 0.311926 0.751E-03 0.009049 0.231E-04 22977.3143
1421 -552.038462 0.129E-03 0.311931 0.750E-03 0.009049 0.231E-04 22987.3568
1426 -552.038463 0.128E-03 0.311942 0.748E-03 0.009049 0.230E-04 23004.0632
1430 -552.038464 0.128E-03 0.311953 0.746E-03 0.009049 0.230E-04 23017.5685
1432 -552.038458 0.128E-03 0.311919 0.746E-03 0.009049 0.229E-04 23027.6153
1435 -552.038461 0.128E-03 0.311935 0.744E-03 0.009049 0.229E-04 23042.0175
1437 -552.038459 0.128E-03 0.311925 0.743E-03 0.009049 0.229E-04 23051.6369
1445 -552.038458 0.127E-03 0.311927 0.742E-03 0.009048 0.228E-04 23066.9115
1446 -552.038456 0.127E-03 0.311915 0.742E-03 0.009048 0.228E-04 23073.8981
1449 -552.038447 0.127E-03 0.311860 0.741E-03 0.009046 0.228E-04 23089.9956
1455 -552.038451 0.127E-03 0.311887 0.740E-03 0.009047 0.227E-04 23105.7817
1459 -552.038446 0.127E-03 0.311856 0.738E-03 0.009046 0.227E-04 23120.1974
1463 -552.038441 0.126E-03 0.311830 0.737E-03 0.009045 0.226E-04 23139.9391
1465 -552.038440 0.126E-03 0.311820 0.736E-03 0.009045 0.226E-04 23162.5772
1470 -552.038437 0.126E-03 0.311793 0.734E-03 0.009045 0.226E-04 23166.2904
1471 -552.038437 0.126E-03 0.311793 0.733E-03 0.009045 0.225E-04 23169.7352
1473 -552.038433 0.126E-03 0.311763 0.733E-03 0.009044 0.225E-04 23183.6020
1477 -552.038444 0.126E-03 0.311828 0.732E-03 0.009046 0.225E-04 23193.2796
1480 -552.038445 0.125E-03 0.311827 0.732E-03 0.009046 0.225E-04 23206.5560
1481 -552.038444 0.125E-03 0.311819 0.731E-03 0.009046 0.225E-04 23215.6203
1486 -552.038441 0.125E-03 0.311808 0.730E-03 0.009046 0.224E-04 23229.7194
1487 -552.038442 0.125E-03 0.311816 0.729E-03 0.009046 0.224E-04 23233.7293
1489 -552.038446 0.125E-03 0.311840 0.729E-03 0.009046 0.224E-04 23238.9923
1493 -552.038443 0.125E-03 0.311821 0.727E-03 0.009046 0.223E-04 23251.6131
1494 -552.038448 0.125E-03 0.311858 0.728E-03 0.009047 0.223E-04 23253.9096
1499 -552.038458 0.125E-03 0.311909 0.727E-03 0.009049 0.223E-04 23270.9013
1503 -552.038471 0.125E-03 0.311988 0.727E-03 0.009051 0.223E-04 23285.5277
1507 -552.038476 0.125E-03 0.312015 0.727E-03 0.009052 0.223E-04 23303.8950
1514 -552.038477 0.124E-03 0.312027 0.724E-03 0.009052 0.222E-04 23317.3062
1519 -552.038473 0.124E-03 0.312009 0.722E-03 0.009051 0.221E-04 23329.1657
1520 -552.038473 0.124E-03 0.312006 0.721E-03 0.009051 0.221E-04 23331.0976
1523 -552.038469 0.124E-03 0.311983 0.721E-03 0.009050 0.221E-04 23345.2761
1526 -552.038465 0.123E-03 0.311956 0.720E-03 0.009050 0.221E-04 23351.1814
1528 -552.038459 0.123E-03 0.311922 0.719E-03 0.009049 0.221E-04 23368.5596
1531 -552.038462 0.123E-03 0.311940 0.718E-03 0.009049 0.220E-04 23380.9040
1535 -552.038468 0.122E-03 0.311973 0.714E-03 0.009050 0.219E-04 23400.6152
1538 -552.038467 0.122E-03 0.311974 0.714E-03 0.009050 0.219E-04 23407.1544
1539 -552.038468 0.122E-03 0.311976 0.713E-03 0.009050 0.219E-04 23428.0571
1546 -552.038463 0.122E-03 0.311943 0.711E-03 0.009049 0.218E-04 23433.8650
1552 -552.038455 0.122E-03 0.311898 0.709E-03 0.009048 0.218E-04 23449.6915
1556 -552.038469 0.122E-03 0.311971 0.708E-03 0.009050 0.218E-04 23469.0358
1558 -552.038469 0.121E-03 0.311974 0.708E-03 0.009050 0.217E-04 23482.7828
1561 -552.038469 0.121E-03 0.311976 0.706E-03 0.009050 0.217E-04 23501.6611
1571 -552.038459 0.120E-03 0.311919 0.702E-03 0.009049 0.216E-04 23510.7343
1574 -552.038463 0.120E-03 0.311946 0.702E-03 0.009049 0.216E-04 23514.1610
1577 -552.038465 0.120E-03 0.311959 0.701E-03 0.009049 0.215E-04 23532.1223
1581 -552.038460 0.120E-03 0.311941 0.700E-03 0.009048 0.215E-04 23558.4046
1586 -552.038461 0.120E-03 0.311949 0.699E-03 0.009048 0.215E-04 23564.2836
1592 -552.038465 0.120E-03 0.311974 0.697E-03 0.009049 0.214E-04 23573.9440
1596 -552.038466 0.119E-03 0.311980 0.696E-03 0.009049 0.214E-04 23583.2488
1599 -552.038475 0.119E-03 0.312023 0.696E-03 0.009051 0.214E-04 23592.3014
1602 -552.038489 0.120E-03 0.312104 0.697E-03 0.009053 0.214E-04 23597.4210
1608 -552.038488 0.119E-03 0.312103 0.695E-03 0.009053 0.214E-04 23613.6920
1613 -552.038491 0.119E-03 0.312126 0.695E-03 0.009054 0.213E-04 23631.6721
1614 -552.038494 0.119E-03 0.312139 0.694E-03 0.009054 0.213E-04 23643.8161
1616 -552.038504 0.119E-03 0.312202 0.695E-03 0.009056 0.213E-04 23645.7656
1620 -552.038512 0.119E-03 0.312249 0.694E-03 0.009057 0.213E-04 23662.3769
1621 -552.038511 0.119E-03 0.312242 0.693E-03 0.009057 0.213E-04 23667.4470
1623 -552.038516 0.119E-03 0.312272 0.693E-03 0.009058 0.213E-04 23679.1879
1625 -552.038513 0.119E-03 0.312255 0.692E-03 0.009058 0.213E-04 23680.7938
1630 -552.038513 0.118E-03 0.312254 0.691E-03 0.009058 0.212E-04 23697.9902
1636 -552.038511 0.118E-03 0.312245 0.689E-03 0.009057 0.211E-04 23718.1835
1637 -552.038511 0.118E-03 0.312234 0.688E-03 0.009057 0.211E-04 23730.8742
1643 -552.038513 0.118E-03 0.312250 0.687E-03 0.009058 0.211E-04 23739.0807
1646 -552.038513 0.118E-03 0.312258 0.686E-03 0.009058 0.211E-04 23750.6681
1648 -552.038513 0.117E-03 0.312256 0.685E-03 0.009058 0.210E-04 23764.0294
1656 -552.038508 0.117E-03 0.312219 0.683E-03 0.009057 0.210E-04 23778.7497
1663 -552.038525 0.117E-03 0.312301 0.685E-03 0.009060 0.210E-04 23793.5753
1666 -552.038526 0.117E-03 0.312320 0.683E-03 0.009060 0.209E-04 23811.4309
1671 -552.038526 0.117E-03 0.312325 0.681E-03 0.009060 0.208E-04 23823.6919
1672 -552.038526 0.117E-03 0.312328 0.681E-03 0.009060 0.208E-04 23825.0420
1674 -552.038528 0.116E-03 0.312343 0.680E-03 0.009060 0.208E-04 23832.9374
1679 -552.038530 0.116E-03 0.312348 0.678E-03 0.009061 0.208E-04 23845.1962
1685 -552.038535 0.116E-03 0.312372 0.678E-03 0.009062 0.207E-04 23863.7832
1690 -552.038525 0.116E-03 0.312306 0.677E-03 0.009060 0.207E-04 23882.5640
1691 -552.038522 0.116E-03 0.312289 0.677E-03 0.009060 0.207E-04 23887.2006
1692 -552.038519 0.116E-03 0.312266 0.677E-03 0.009059 0.207E-04 23893.6408
1693 -552.038523 0.116E-03 0.312286 0.677E-03 0.009060 0.207E-04 23895.5630
1696 -552.038529 0.116E-03 0.312318 0.676E-03 0.009061 0.207E-04 23903.8750
1699 -552.038527 0.116E-03 0.312304 0.676E-03 0.009061 0.207E-04 23916.2191
1702 -552.038526 0.115E-03 0.312303 0.674E-03 0.009061 0.206E-04 23927.3534
1703 -552.038527 0.115E-03 0.312307 0.674E-03 0.009061 0.206E-04 23940.4330
1710 -552.038533 0.115E-03 0.312359 0.674E-03 0.009061 0.206E-04 23952.2259
1715 -552.038535 0.115E-03 0.312372 0.672E-03 0.009062 0.205E-04 23956.9840
1720 -552.038541 0.115E-03 0.312412 0.671E-03 0.009063 0.205E-04 23975.9731
1723 -552.038541 0.115E-03 0.312412 0.670E-03 0.009063 0.205E-04 23987.3994
1724 -552.038537 0.115E-03 0.312385 0.670E-03 0.009062 0.205E-04 23999.6240
1728 -552.038531 0.114E-03 0.312350 0.669E-03 0.009061 0.204E-04 24010.7575
1735 -552.038534 0.114E-03 0.312366 0.668E-03 0.009062 0.204E-04 24029.1490
1742 -552.038537 0.114E-03 0.312374 0.665E-03 0.009063 0.203E-04 24045.2102
1743 -552.038534 0.114E-03 0.312355 0.665E-03 0.009062 0.203E-04 24055.7133
1746 -552.038537 0.114E-03 0.312375 0.665E-03 0.009063 0.203E-04 24059.6975
1751 -552.038534 0.114E-03 0.312349 0.664E-03 0.009062 0.203E-04 24066.8857
1754 -552.038537 0.113E-03 0.312366 0.663E-03 0.009063 0.203E-04 24076.6204
1758 -552.038532 0.113E-03 0.312337 0.662E-03 0.009062 0.202E-04 24090.4881
1764 -552.038530 0.113E-03 0.312326 0.661E-03 0.009061 0.202E-04 24102.1198
1767 -552.038525 0.113E-03 0.312296 0.660E-03 0.009060 0.202E-04 24120.6388
1772 -552.038522 0.113E-03 0.312290 0.659E-03 0.009060 0.201E-04 24138.9109
1774 -552.038524 0.113E-03 0.312296 0.658E-03 0.009060 0.201E-04 24150.0855
1775 -552.038523 0.112E-03 0.312288 0.658E-03 0.009060 0.201E-04 24152.7510
1781 -552.038530 0.112E-03 0.312338 0.657E-03 0.009061 0.201E-04 24162.0261
1782 -552.038529 0.112E-03 0.312338 0.657E-03 0.009061 0.200E-04 24167.6373
1785 -552.038528 0.112E-03 0.312331 0.656E-03 0.009060 0.200E-04 24174.4409
1789 -552.038523 0.112E-03 0.312305 0.655E-03 0.009060 0.200E-04 24198.7295
1796 -552.038525 0.112E-03 0.312313 0.653E-03 0.009060 0.199E-04 24208.0636
1799 -552.038529 0.111E-03 0.312329 0.652E-03 0.009061 0.199E-04 24232.7348
1807 -552.038550 0.111E-03 0.312452 0.652E-03 0.009065 0.199E-04 24241.3435
1810 -552.038543 0.112E-03 0.312418 0.653E-03 0.009063 0.199E-04 24254.6967
1813 -552.038544 0.111E-03 0.312432 0.652E-03 0.009063 0.199E-04 24264.6090
1821 -552.038546 0.111E-03 0.312443 0.652E-03 0.009064 0.199E-04 24286.2518
1826 -552.038542 0.111E-03 0.312428 0.652E-03 0.009063 0.199E-04 24302.2579
1829 -552.038544 0.111E-03 0.312436 0.652E-03 0.009063 0.199E-04 24314.0683
1830 -552.038545 0.111E-03 0.312436 0.652E-03 0.009063 0.199E-04 24316.9172
1835 -552.038554 0.111E-03 0.312492 0.651E-03 0.009065 0.198E-04 24322.8265
1836 -552.038553 0.111E-03 0.312490 0.650E-03 0.009065 0.198E-04 24332.6690
1838 -552.038556 0.111E-03 0.312502 0.650E-03 0.009065 0.198E-04 24335.5536
1840 -552.038561 0.111E-03 0.312530 0.650E-03 0.009066 0.198E-04 24340.6729
1849 -552.038553 0.111E-03 0.312483 0.648E-03 0.009065 0.198E-04 24365.8014
1851 -552.038550 0.111E-03 0.312466 0.647E-03 0.009064 0.197E-04 24374.6054
1855 -552.038546 0.110E-03 0.312438 0.646E-03 0.009063 0.197E-04 24400.4970
1863 -552.038538 0.110E-03 0.312400 0.644E-03 0.009062 0.196E-04 24406.0015
1867 -552.038537 0.110E-03 0.312392 0.643E-03 0.009062 0.196E-04 24421.0027
1871 -552.038539 0.110E-03 0.312407 0.642E-03 0.009062 0.196E-04 24427.0788
1879 -552.038538 0.109E-03 0.312394 0.640E-03 0.009062 0.195E-04 24450.9103
1886 -552.038540 0.109E-03 0.312402 0.639E-03 0.009062 0.195E-04 24470.3134
1890 -552.038541 0.109E-03 0.312406 0.638E-03 0.009063 0.194E-04 24491.4310
1897 -552.038542 0.109E-03 0.312411 0.637E-03 0.009063 0.194E-04 24494.9570
1898 -552.038540 0.109E-03 0.312399 0.637E-03 0.009063 0.194E-04 24502.9501
1901 -552.038543 0.109E-03 0.312415 0.636E-03 0.009063 0.194E-04 24509.5338
1911 -552.038547 0.108E-03 0.312435 0.635E-03 0.009064 0.193E-04 24527.6854
1913 -552.038547 0.108E-03 0.312430 0.634E-03 0.009064 0.193E-04 24538.7099
1918 -552.038545 0.108E-03 0.312423 0.633E-03 0.009064 0.193E-04 24548.6794
1919 -552.038544 0.108E-03 0.312416 0.632E-03 0.009063 0.193E-04 24553.6122
1922 -552.038549 0.108E-03 0.312456 0.632E-03 0.009064 0.193E-04 24565.3692
1923 -552.038546 0.108E-03 0.312440 0.632E-03 0.009064 0.192E-04 24567.6518
1925 -552.038542 0.108E-03 0.312416 0.631E-03 0.009063 0.192E-04 24572.2079
1930 -552.038538 0.108E-03 0.312387 0.630E-03 0.009062 0.192E-04 24604.6679
1945 -552.038543 0.107E-03 0.312416 0.628E-03 0.009063 0.191E-04 24616.0056
1951 -552.038532 0.107E-03 0.312348 0.627E-03 0.009061 0.191E-04 24637.1774
1959 -552.038536 0.107E-03 0.312370 0.625E-03 0.009062 0.190E-04 24645.9376
1963 -552.038531 0.107E-03 0.312337 0.625E-03 0.009061 0.190E-04 24655.6169
1964 -552.038532 0.107E-03 0.312347 0.624E-03 0.009061 0.190E-04 24671.1444
1972 -552.038531 0.106E-03 0.312342 0.619E-03 0.009061 0.188E-04 24674.7938
1980 -552.038527 0.105E-03 0.312323 0.617E-03 0.009061 0.187E-04 24691.9825
1984 -552.038531 0.105E-03 0.312343 0.617E-03 0.009061 0.187E-04 24714.4956
1990 -552.038534 0.105E-03 0.312353 0.616E-03 0.009062 0.187E-04 24716.8795
1995 -552.038529 0.105E-03 0.312324 0.615E-03 0.009061 0.187E-04 24728.1889
1997 -552.038533 0.105E-03 0.312345 0.615E-03 0.009062 0.187E-04 24732.2056
1999 -552.038530 0.105E-03 0.312329 0.615E-03 0.009061 0.186E-04 24738.1187
2009 -552.038528 0.105E-03 0.312315 0.613E-03 0.009061 0.186E-04 24758.3481
2014 -552.038529 0.104E-03 0.312317 0.612E-03 0.009061 0.186E-04 24771.8293
2015 -552.038531 0.104E-03 0.312330 0.612E-03 0.009061 0.186E-04 24862.1141
2077 -552.038524 0.103E-03 0.312299 0.605E-03 0.009060 0.183E-04 24867.4870
2081 -552.038527 0.103E-03 0.312313 0.605E-03 0.009061 0.183E-04 24868.9215
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
9.060723857783188E-003
-------
.. >>>>> [ RES MEM : 30.282951 GB ] [ VIRT MEM : 44.495865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26645.674900 s ] [ CPU TIME: 3290374.095399 s ] <<<<< ..
* Number of generators 41943000
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 30.282951 GB ] [ VIRT MEM : 44.495865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26646.579560 s ] [ CPU TIME: 3290374.999702 s ] <<<<< ..
* Number of selectors 41943000
* pt2_n_tasks_max 950
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9277931901351814
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.98628240
# PT2 -0.05224548 0.00010290
# rPT2 -0.05177635 0.00010198
#
# E+PT2 -552.03852788 0.00010290
# E+rPT2 -552.03805875 0.00010198
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 5.593684952164444E-003
E = -551.986282400114
Variance = 0.312321599318328 +/- 6.039757427888788E-004
PT norm = 9.518783461022311E-002 +/- 9.616119988809932E-005
PT2 = -5.224547923095870E-002 +/- 1.029008915723811E-004
rPT2 = -5.177634803901274E-002 +/- 1.019769069783791E-004
E+PT2 = -552.038527879344 +/- 1.029008915723811E-004
E+rPT2 = -552.038058748152 +/- 1.019769069783791E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 31.845928 GB ] [ VIRT MEM : 44.499599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26665.374901 s ] [ CPU TIME: 3292447.005616 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 = 202.700650649077
Ven = -1710.64246736670
Vee = 403.991603374657
Vecp = 0.000000000000000E+000
T = 551.963930942857
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 31.849232 GB ] [ VIRT MEM : 44.499599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26716.062573 s ] [ CPU TIME: 3298892.719103 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 31.849236 GB ] [ VIRT MEM : 44.499599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26716.076581 s ] [ CPU TIME: 3298894.497293 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 31.849236 GB ] [ VIRT MEM : 44.499599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26716.093291 s ] [ CPU TIME: 3298896.614027 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 31.849236 GB ] [ VIRT MEM : 44.499599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26716.389899 s ] [ CPU TIME: 3298934.264351 s ] <<<<< ..
* Number of unique alpha determinants 2064674
* Number of unique beta determinants 2064646
.. >>>>> [ RES MEM : 43.421658 GB ] [ VIRT MEM : 61.208111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28096.493004 s ] [ CPU TIME: 3429502.862049 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) 128.3374811820686
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -551.9862824001 0.005594 0.190E-02
1 -551.9959930360 0.004857 0.207E-03
2 -551.9961832675 0.004864 0.120E-04
3 -551.9962109567 0.004867 0.135E-05
4 -551.9962148684 0.004870 0.316E-06
5 -551.9962157568 0.004865 0.553E-07
6 -551.9962159174 0.004861 0.120E-07
7 -551.9962159511 0.004860 0.254E-08
8 -551.9962159581 0.004860 0.515E-09
9 -551.9962159596 0.004860 0.107E-09
10 -551.9962159599 0.004860 0.243E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 130.985455 GB ] [ VIRT MEM : 173.930542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41615.858839 s ] [ CPU TIME: 4777104.744432 s ] <<<<< ..
.. >>>>> [ RES MEM : 42.860397 GB ] [ VIRT MEM : 60.493023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41623.543478 s ] [ CPU TIME: 4777112.398008 s ] <<<<< ..
* Energy of state 1 -551.9962159598950
* S^2 of state 1 0.4860268452066234E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 42.853802 GB ] [ VIRT MEM : 60.493023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42168.823384 s ] [ CPU TIME: 4781229.078315 s ] <<<<< ..
* Number of generators 83886009
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 40.947376 GB ] [ VIRT MEM : 54.771938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42197.750241 s ] [ CPU TIME: 4782185.157049 s ] <<<<< ..
* Number of selectors 83886009
* pt2_n_tasks_max 950
* PT2 Energy denominator -551.9962159598950
.. >>>>> [ RES MEM : 53.617065 GB ] [ VIRT MEM : 68.193821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42242.693832 s ] [ CPU TIME: 4786235.398704 s ] <<<<< ..
* Number of generators 83886009
* Number of comb teeth 100
.. >>>>> [ RES MEM : 53.617065 GB ] [ VIRT MEM : 68.193821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42244.617467 s ] [ CPU TIME: 4786237.321885 s ] <<<<< ..
* Number of selectors 83886009
* pt2_n_tasks_max 950
* Number of tasks 85030066
* Number of fragmented tasks 19813
* Number of threads for PT2 128
* Memory (Gb) 57.07474927391857
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -552.039437 0.501E-02 0.266020 0.323E-01 0.007322 0.778E-03 2728.4441
4 -552.040941 0.375E-02 0.275273 0.239E-01 0.007558 0.583E-03 3364.3248
5 -552.040109 0.297E-02 0.270243 0.189E-01 0.007414 0.467E-03 3956.3055
6 -552.040251 0.239E-02 0.270923 0.152E-01 0.007443 0.377E-03 4582.2371
7 -552.039332 0.222E-02 0.266172 0.137E-01 0.007263 0.368E-03 5049.4295
8 -552.039515 0.192E-02 0.266710 0.118E-01 0.007319 0.322E-03 5643.7067
9 -552.039794 0.171E-02 0.269508 0.107E-01 0.007332 0.283E-03 6211.6999
10 -552.039285 0.161E-02 0.266584 0.100E-01 0.007239 0.270E-03 6411.8026
11 -552.039038 0.148E-02 0.265135 0.916E-02 0.007195 0.247E-03 6490.2700
12 -552.039098 0.135E-02 0.265639 0.836E-02 0.007202 0.225E-03 6925.1551
13 -552.039376 0.127E-02 0.267609 0.793E-02 0.007248 0.212E-03 7137.5615
14 -552.039560 0.119E-02 0.268094 0.734E-02 0.007298 0.203E-03 7540.7262
15 -552.039080 0.121E-02 0.265453 0.734E-02 0.007207 0.210E-03 7900.0763
17 -552.038769 0.114E-02 0.263934 0.689E-02 0.007147 0.199E-03 8097.9713
18 -552.039067 0.111E-02 0.266056 0.684E-02 0.007189 0.192E-03 8409.4504
19 -552.039679 0.122E-02 0.269448 0.733E-02 0.007302 0.215E-03 8906.8888
20 -552.039325 0.121E-02 0.267287 0.728E-02 0.007240 0.213E-03 9399.4625
21 -552.039808 0.125E-02 0.270126 0.750E-02 0.007324 0.220E-03 9415.4108
22 -552.040039 0.122E-02 0.271321 0.725E-02 0.007367 0.214E-03 9597.8282
23 -552.039924 0.117E-02 0.270704 0.695E-02 0.007344 0.205E-03 9773.3505
24 -552.039968 0.112E-02 0.271013 0.665E-02 0.007348 0.197E-03 10021.5606
25 -552.040195 0.110E-02 0.272127 0.648E-02 0.007392 0.194E-03 10192.5598
26 -552.039897 0.109E-02 0.270333 0.648E-02 0.007340 0.193E-03 10216.1459
27 -552.039958 0.105E-02 0.270980 0.627E-02 0.007343 0.186E-03 10689.2868
28 -552.040115 0.103E-02 0.271959 0.612E-02 0.007369 0.181E-03 11083.0767
29 -552.039902 0.101E-02 0.270706 0.603E-02 0.007331 0.179E-03 11454.6481
30 -552.039800 0.986E-03 0.269881 0.589E-02 0.007319 0.173E-03 11904.0912
31 -552.039952 0.965E-03 0.270764 0.576E-02 0.007347 0.170E-03 11943.2493
32 -552.039878 0.937E-03 0.270216 0.560E-02 0.007338 0.165E-03 12327.1484
33 -552.040095 0.934E-03 0.271489 0.558E-02 0.007375 0.164E-03 12553.4792
34 -552.040399 0.957E-03 0.272939 0.561E-02 0.007439 0.171E-03 12910.3043
35 -552.040643 0.961E-03 0.274369 0.563E-02 0.007482 0.172E-03 13092.8246
36 -552.040560 0.938E-03 0.274046 0.548E-02 0.007462 0.168E-03 13318.6994
37 -552.040550 0.912E-03 0.274035 0.533E-02 0.007458 0.164E-03 13327.8713
38 -552.040365 0.907E-03 0.272988 0.530E-02 0.007424 0.163E-03 13395.5232
39 -552.040355 0.883E-03 0.273015 0.516E-02 0.007419 0.159E-03 13594.2072
40 -552.040221 0.871E-03 0.272303 0.508E-02 0.007393 0.157E-03 13752.2397
41 -552.040192 0.850E-03 0.271972 0.496E-02 0.007392 0.153E-03 14091.1055
42 -552.040173 0.829E-03 0.271903 0.484E-02 0.007387 0.149E-03 14379.5421
43 -552.040045 0.820E-03 0.271190 0.478E-02 0.007363 0.148E-03 14770.8963
45 -552.040109 0.786E-03 0.271512 0.458E-02 0.007374 0.142E-03 15093.7774
47 -552.040195 0.756E-03 0.271932 0.442E-02 0.007391 0.136E-03 15460.1214
48 -552.040110 0.745E-03 0.271478 0.435E-02 0.007375 0.135E-03 15569.0707
49 -552.039907 0.757E-03 0.270239 0.444E-02 0.007341 0.136E-03 15703.7989
50 -552.039853 0.744E-03 0.269879 0.436E-02 0.007333 0.134E-03 15954.1883
51 -552.039786 0.733E-03 0.269382 0.430E-02 0.007324 0.131E-03 16073.5355
52 -552.039877 0.724E-03 0.269789 0.424E-02 0.007343 0.130E-03 16230.4366
53 -552.039858 0.711E-03 0.269843 0.416E-02 0.007336 0.128E-03 16299.4710
54 -552.039691 0.717E-03 0.268863 0.420E-02 0.007307 0.129E-03 16487.7982
55 -552.039864 0.725E-03 0.269945 0.426E-02 0.007336 0.130E-03 16551.5649
56 -552.039734 0.724E-03 0.269151 0.426E-02 0.007314 0.130E-03 16563.0275
57 -552.039658 0.715E-03 0.268774 0.420E-02 0.007299 0.128E-03 16568.0350
58 -552.039601 0.705E-03 0.268484 0.414E-02 0.007288 0.126E-03 16767.1671
59 -552.039650 0.694E-03 0.268788 0.407E-02 0.007296 0.124E-03 16813.3154
60 -552.039501 0.698E-03 0.267866 0.411E-02 0.007271 0.125E-03 16965.3588
61 -552.039563 0.689E-03 0.268242 0.406E-02 0.007281 0.123E-03 17020.2237
62 -552.039665 0.686E-03 0.268919 0.405E-02 0.007297 0.122E-03 17047.0235
63 -552.039627 0.676E-03 0.268813 0.399E-02 0.007287 0.121E-03 17248.6237
65 -552.039535 0.663E-03 0.268300 0.391E-02 0.007270 0.118E-03 17358.2620
67 -552.039482 0.644E-03 0.268046 0.380E-02 0.007259 0.115E-03 17540.2549
68 -552.039551 0.638E-03 0.268402 0.376E-02 0.007272 0.114E-03 17667.3064
69 -552.039547 0.629E-03 0.268368 0.371E-02 0.007272 0.112E-03 17707.9352
70 -552.039497 0.622E-03 0.268061 0.367E-02 0.007263 0.111E-03 17717.6449
71 -552.039420 0.618E-03 0.267613 0.364E-02 0.007249 0.110E-03 17947.6733
72 -552.039394 0.610E-03 0.267378 0.360E-02 0.007247 0.109E-03 17950.8127
73 -552.039587 0.632E-03 0.268599 0.375E-02 0.007278 0.112E-03 17955.7208
74 -552.039600 0.623E-03 0.268714 0.370E-02 0.007279 0.110E-03 18217.2459
76 -552.039553 0.608E-03 0.268437 0.361E-02 0.007271 0.108E-03 18356.4570
77 -552.039614 0.603E-03 0.268731 0.358E-02 0.007284 0.107E-03 18442.5961
78 -552.039594 0.595E-03 0.268539 0.354E-02 0.007283 0.106E-03 18458.3514
79 -552.039624 0.588E-03 0.268748 0.350E-02 0.007286 0.104E-03 18544.4676
80 -552.039736 0.592E-03 0.269400 0.351E-02 0.007306 0.105E-03 18734.7808
81 -552.039759 0.585E-03 0.269548 0.347E-02 0.007310 0.104E-03 18804.5123
82 -552.039790 0.579E-03 0.269741 0.344E-02 0.007315 0.103E-03 18958.0201
83 -552.039832 0.574E-03 0.269984 0.341E-02 0.007322 0.102E-03 18973.6795
84 -552.039827 0.567E-03 0.269934 0.337E-02 0.007322 0.100E-03 19078.4829
85 -552.039741 0.567E-03 0.269409 0.337E-02 0.007308 0.100E-03 19175.4092
86 -552.039764 0.560E-03 0.269488 0.333E-02 0.007313 0.991E-04 19208.2284
87 -552.039807 0.556E-03 0.269727 0.330E-02 0.007320 0.983E-04 19392.1768
89 -552.039808 0.547E-03 0.269871 0.325E-02 0.007317 0.968E-04 19501.0121
90 -552.039742 0.545E-03 0.269467 0.324E-02 0.007306 0.964E-04 19534.8949
91 -552.039825 0.545E-03 0.270040 0.326E-02 0.007318 0.961E-04 19730.3076
92 -552.039773 0.542E-03 0.269720 0.324E-02 0.007309 0.954E-04 19757.4099
93 -552.039754 0.537E-03 0.269610 0.321E-02 0.007306 0.944E-04 19897.9418
94 -552.039753 0.531E-03 0.269613 0.317E-02 0.007305 0.934E-04 19951.7749
95 -552.039698 0.528E-03 0.269262 0.316E-02 0.007296 0.929E-04 19989.9714
96 -552.039632 0.527E-03 0.268876 0.315E-02 0.007284 0.927E-04 20093.2652
97 -552.039688 0.524E-03 0.269177 0.313E-02 0.007295 0.924E-04 20206.5263
99 -552.039631 0.515E-03 0.268806 0.308E-02 0.007285 0.907E-04 20220.0280
100 -552.039594 0.512E-03 0.268571 0.306E-02 0.007279 0.900E-04 20377.4795
101 -552.039632 0.508E-03 0.268809 0.304E-02 0.007285 0.893E-04 20416.7305
103 -552.039651 0.502E-03 0.268885 0.300E-02 0.007290 0.882E-04 20533.0214
104 -552.039712 0.501E-03 0.269369 0.301E-02 0.007297 0.876E-04 20690.1003
105 -552.039729 0.496E-03 0.269384 0.298E-02 0.007303 0.870E-04 20768.9977
106 -552.039753 0.492E-03 0.269477 0.296E-02 0.007308 0.863E-04 20884.2717
107 -552.039687 0.492E-03 0.269027 0.297E-02 0.007298 0.862E-04 20888.7239
108 -552.039710 0.488E-03 0.269208 0.294E-02 0.007301 0.854E-04 20960.2654
109 -552.039754 0.486E-03 0.269534 0.293E-02 0.007306 0.848E-04 21073.5344
111 -552.039728 0.478E-03 0.269356 0.288E-02 0.007303 0.835E-04 21156.6198
112 -552.039744 0.474E-03 0.269446 0.286E-02 0.007305 0.828E-04 21171.9430
113 -552.039701 0.471E-03 0.269176 0.285E-02 0.007298 0.824E-04 21227.6818
114 -552.039699 0.467E-03 0.269177 0.282E-02 0.007297 0.817E-04 21383.2697
115 -552.039744 0.465E-03 0.269493 0.282E-02 0.007303 0.812E-04 21428.8998
117 -552.039686 0.464E-03 0.269142 0.281E-02 0.007294 0.811E-04 21450.7586
118 -552.039627 0.464E-03 0.268773 0.281E-02 0.007284 0.810E-04 21506.4525
119 -552.039603 0.461E-03 0.268632 0.279E-02 0.007280 0.804E-04 21540.5532
120 -552.039575 0.458E-03 0.268417 0.277E-02 0.007276 0.798E-04 21638.4873
122 -552.039606 0.451E-03 0.268523 0.273E-02 0.007284 0.788E-04 21730.6156
123 -552.039644 0.449E-03 0.268751 0.271E-02 0.007290 0.784E-04 21826.0150
124 -552.039706 0.450E-03 0.269163 0.272E-02 0.007299 0.783E-04 21906.3659
125 -552.039674 0.447E-03 0.268955 0.271E-02 0.007294 0.778E-04 21981.1433
126 -552.039745 0.449E-03 0.269405 0.273E-02 0.007306 0.781E-04 22108.8307
127 -552.039722 0.446E-03 0.269292 0.271E-02 0.007301 0.776E-04 22139.8084
128 -552.039802 0.450E-03 0.269746 0.273E-02 0.007316 0.784E-04 22214.6657
129 -552.039820 0.447E-03 0.269890 0.271E-02 0.007318 0.778E-04 22241.6848
131 -552.039764 0.442E-03 0.269595 0.268E-02 0.007308 0.769E-04 22321.3149
134 -552.039752 0.435E-03 0.269493 0.264E-02 0.007306 0.755E-04 22449.1198
135 -552.039739 0.432E-03 0.269442 0.262E-02 0.007303 0.750E-04 22496.5719
136 -552.039734 0.429E-03 0.269470 0.260E-02 0.007301 0.745E-04 22543.6844
137 -552.039803 0.431E-03 0.269852 0.261E-02 0.007314 0.750E-04 22659.1810
138 -552.039840 0.430E-03 0.270074 0.260E-02 0.007320 0.748E-04 22746.8565
139 -552.039771 0.432E-03 0.269663 0.262E-02 0.007308 0.753E-04 22770.6476
140 -552.039834 0.434E-03 0.269981 0.262E-02 0.007320 0.757E-04 22791.2970
141 -552.039906 0.437E-03 0.270471 0.264E-02 0.007331 0.759E-04 22848.7625
142 -552.039945 0.435E-03 0.270685 0.263E-02 0.007338 0.758E-04 22920.1310
143 -552.039977 0.434E-03 0.270856 0.262E-02 0.007344 0.755E-04 23000.6156
144 -552.040005 0.431E-03 0.271034 0.261E-02 0.007349 0.751E-04 23056.7065
145 -552.040017 0.429E-03 0.271072 0.259E-02 0.007352 0.747E-04 23077.3931
146 -552.040123 0.439E-03 0.271649 0.264E-02 0.007372 0.767E-04 23130.2147
147 -552.040172 0.439E-03 0.271968 0.264E-02 0.007379 0.766E-04 23214.8228
148 -552.040228 0.439E-03 0.272279 0.264E-02 0.007390 0.768E-04 23259.0015
149 -552.040284 0.440E-03 0.272617 0.264E-02 0.007399 0.769E-04 23338.6130
151 -552.040282 0.434E-03 0.272641 0.261E-02 0.007398 0.759E-04 23445.4976
152 -552.040246 0.433E-03 0.272429 0.260E-02 0.007392 0.756E-04 23529.2825
153 -552.040231 0.430E-03 0.272323 0.259E-02 0.007390 0.752E-04 23599.7013
154 -552.040215 0.428E-03 0.272248 0.257E-02 0.007386 0.748E-04 23676.1484
155 -552.040223 0.425E-03 0.272327 0.256E-02 0.007387 0.743E-04 23786.3524
156 -552.040245 0.423E-03 0.272482 0.254E-02 0.007390 0.739E-04 23848.0531
157 -552.040279 0.422E-03 0.272664 0.254E-02 0.007396 0.737E-04 23913.7260
158 -552.040317 0.421E-03 0.272884 0.253E-02 0.007403 0.735E-04 23937.3862
159 -552.040288 0.419E-03 0.272745 0.252E-02 0.007397 0.732E-04 24012.4357
160 -552.040338 0.419E-03 0.273037 0.252E-02 0.007406 0.732E-04 24086.0382
161 -552.040344 0.417E-03 0.273067 0.251E-02 0.007407 0.728E-04 24144.4878
162 -552.040312 0.415E-03 0.272906 0.250E-02 0.007401 0.726E-04 24152.9305
163 -552.040408 0.424E-03 0.273468 0.254E-02 0.007418 0.740E-04 24221.5855
164 -552.040408 0.421E-03 0.273467 0.253E-02 0.007418 0.735E-04 24271.6061
165 -552.040329 0.426E-03 0.272972 0.256E-02 0.007405 0.742E-04 24314.3315
167 -552.040274 0.423E-03 0.272672 0.254E-02 0.007395 0.737E-04 24356.2140
168 -552.040256 0.420E-03 0.272554 0.253E-02 0.007392 0.733E-04 24437.6417
169 -552.040259 0.418E-03 0.272549 0.251E-02 0.007393 0.729E-04 24509.2460
170 -552.040249 0.416E-03 0.272489 0.250E-02 0.007391 0.725E-04 24559.6835
171 -552.040289 0.415E-03 0.272766 0.249E-02 0.007397 0.722E-04 24648.6397
172 -552.040339 0.415E-03 0.273037 0.249E-02 0.007406 0.724E-04 24762.8251
173 -552.040356 0.413E-03 0.273131 0.248E-02 0.007409 0.721E-04 24776.3507
174 -552.040388 0.412E-03 0.273335 0.247E-02 0.007414 0.718E-04 24863.3700
175 -552.040412 0.410E-03 0.273474 0.246E-02 0.007419 0.716E-04 24948.1589
176 -552.040463 0.411E-03 0.273803 0.247E-02 0.007427 0.716E-04 24985.5044
177 -552.040451 0.409E-03 0.273699 0.246E-02 0.007426 0.712E-04 25034.8413
178 -552.040453 0.407E-03 0.273723 0.245E-02 0.007426 0.708E-04 25062.4857
179 -552.040452 0.405E-03 0.273734 0.243E-02 0.007425 0.704E-04 25064.7417
180 -552.040442 0.402E-03 0.273663 0.242E-02 0.007424 0.700E-04 25098.2785
181 -552.040418 0.401E-03 0.273482 0.241E-02 0.007421 0.697E-04 25189.6753
182 -552.040437 0.399E-03 0.273695 0.241E-02 0.007421 0.694E-04 25236.9427
183 -552.040414 0.398E-03 0.273555 0.240E-02 0.007417 0.691E-04 25286.3726
184 -552.040376 0.397E-03 0.273321 0.240E-02 0.007411 0.690E-04 25294.6336
186 -552.040437 0.398E-03 0.273638 0.240E-02 0.007422 0.692E-04 25375.1315
188 -552.040474 0.395E-03 0.273885 0.238E-02 0.007428 0.686E-04 25448.9315
189 -552.040474 0.393E-03 0.273865 0.237E-02 0.007429 0.683E-04 25511.6299
190 -552.040445 0.392E-03 0.273703 0.236E-02 0.007424 0.681E-04 25577.1409
191 -552.040463 0.390E-03 0.273814 0.235E-02 0.007427 0.678E-04 25631.0471
192 -552.040499 0.390E-03 0.274005 0.235E-02 0.007433 0.678E-04 25688.6375
193 -552.040525 0.388E-03 0.274141 0.234E-02 0.007438 0.676E-04 25738.5438
194 -552.040535 0.386E-03 0.274211 0.233E-02 0.007440 0.673E-04 25839.0595
195 -552.040522 0.385E-03 0.274150 0.232E-02 0.007437 0.670E-04 25916.8297
198 -552.040414 0.385E-03 0.273507 0.232E-02 0.007418 0.670E-04 25983.1973
199 -552.040401 0.384E-03 0.273466 0.231E-02 0.007415 0.668E-04 26040.6515
201 -552.040438 0.381E-03 0.273690 0.229E-02 0.007422 0.663E-04 26072.7829
202 -552.040435 0.378E-03 0.273661 0.228E-02 0.007421 0.659E-04 26096.2811
203 -552.040446 0.377E-03 0.273754 0.227E-02 0.007422 0.655E-04 26189.8400
204 -552.040431 0.375E-03 0.273707 0.226E-02 0.007419 0.653E-04 26208.9418
205 -552.040405 0.374E-03 0.273540 0.226E-02 0.007415 0.651E-04 26246.5563
207 -552.040379 0.371E-03 0.273431 0.223E-02 0.007409 0.646E-04 26318.9394
210 -552.040386 0.367E-03 0.273483 0.221E-02 0.007410 0.639E-04 26408.4289
212 -552.040411 0.368E-03 0.273645 0.222E-02 0.007414 0.641E-04 26429.6482
213 -552.040413 0.367E-03 0.273701 0.221E-02 0.007413 0.638E-04 26455.2159
214 -552.040393 0.366E-03 0.273571 0.220E-02 0.007409 0.636E-04 26529.4484
215 -552.040378 0.364E-03 0.273482 0.219E-02 0.007407 0.634E-04 26590.1985
216 -552.040355 0.363E-03 0.273338 0.219E-02 0.007403 0.632E-04 26649.3465
218 -552.040372 0.360E-03 0.273425 0.217E-02 0.007406 0.627E-04 26762.7230
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870 -552.040024 0.170E-03 0.270812 0.102E-02 0.007361 0.296E-04 42357.4018
872 -552.040018 0.170E-03 0.270770 0.102E-02 0.007360 0.295E-04 42420.2161
876 -552.040019 0.169E-03 0.270781 0.102E-02 0.007360 0.295E-04 42441.4024
879 -552.040025 0.169E-03 0.270817 0.101E-02 0.007360 0.294E-04 42484.6573
881 -552.040030 0.169E-03 0.270862 0.101E-02 0.007361 0.294E-04 42517.2521
883 -552.040034 0.169E-03 0.270883 0.101E-02 0.007362 0.294E-04 42546.7019
885 -552.040042 0.169E-03 0.270937 0.101E-02 0.007363 0.293E-04 42581.4466
887 -552.040053 0.168E-03 0.270990 0.101E-02 0.007365 0.293E-04 42619.3302
888 -552.040051 0.168E-03 0.270991 0.101E-02 0.007365 0.293E-04 42643.6329
889 -552.040042 0.168E-03 0.270939 0.101E-02 0.007363 0.293E-04 42657.9045
891 -552.040049 0.168E-03 0.270983 0.101E-02 0.007364 0.293E-04 42686.3388
892 -552.040043 0.168E-03 0.270948 0.101E-02 0.007363 0.293E-04 42718.6553
894 -552.040042 0.168E-03 0.270951 0.101E-02 0.007363 0.292E-04 42749.5464
896 -552.040045 0.167E-03 0.270974 0.101E-02 0.007363 0.292E-04 42777.6952
899 -552.040053 0.167E-03 0.271017 0.100E-02 0.007364 0.291E-04 42817.9505
901 -552.040060 0.167E-03 0.271063 0.100E-02 0.007365 0.291E-04 42856.1535
902 -552.040062 0.167E-03 0.271069 0.100E-02 0.007366 0.290E-04 42900.1963
904 -552.040068 0.166E-03 0.271099 0.100E-02 0.007367 0.290E-04 42914.7933
906 -552.040068 0.166E-03 0.271095 0.997E-03 0.007367 0.289E-04 42952.9738
907 -552.040077 0.166E-03 0.271145 0.998E-03 0.007369 0.289E-04 42955.8418
911 -552.040046 0.166E-03 0.270970 0.998E-03 0.007363 0.290E-04 42996.5291
915 -552.040055 0.166E-03 0.270997 0.995E-03 0.007366 0.289E-04 43020.7145
918 -552.040067 0.165E-03 0.271075 0.993E-03 0.007368 0.289E-04 43049.3818
919 -552.040065 0.165E-03 0.271060 0.992E-03 0.007367 0.288E-04 43083.4999
920 -552.040067 0.165E-03 0.271069 0.991E-03 0.007368 0.288E-04 43111.0970
923 -552.040066 0.165E-03 0.271056 0.988E-03 0.007368 0.287E-04 43156.9913
925 -552.040090 0.165E-03 0.271197 0.991E-03 0.007372 0.288E-04 43181.1385
926 -552.040093 0.165E-03 0.271213 0.991E-03 0.007373 0.288E-04 43195.6046
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