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Ec/output/tetrazine_opt.fci.out
Anthony Scemama 7ef7e80094 Outputs
2021-07-30 11:29:51 +02:00

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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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: 19/06/2021 04:07:19
===============
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://10.131.10.89:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000297 s ] [ CPU TIME: 0.042370 s ] <<<<< ..
* mo_num 94
MO map initialized: 9970345
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018604 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.175488 s ] [ CPU TIME: 2.176317 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.312038 s ] [ CPU TIME: 19.518244 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.361757 s ] [ CPU TIME: 25.833587 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.427416 s ] [ CPU TIME: 34.172872 s ] <<<<< ..
AO map initialized : 12753775
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019184 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.658510 s ] [ CPU TIME: 60.295111 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019184 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.659289 s ] [ CPU TIME: 60.390665 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.945154 s ] [ CPU TIME: 96.681273 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.945965 s ] [ CPU TIME: 96.784997 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019295 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.165479 s ] [ CPU TIME: 117.873693 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019344 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.173574 s ] [ CPU TIME: 118.860178 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019344 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.175147 s ] [ CPU TIME: 119.060985 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.494251 s ] [ CPU TIME: 156.626604 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.021999 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.659716 s ] [ CPU TIME: 173.229861 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022148 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.663322 s ] [ CPU TIME: 173.688871 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022247 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.898029 s ] [ CPU TIME: 203.502400 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022259 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.173649 s ] [ CPU TIME: 238.506869 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022266 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.269278 s ] [ CPU TIME: 250.652203 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 : 496.258509000000 s
wall time : 4.17953991889954 s ( x 118.735200196548 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.113594 GB ] [ VIRT MEM : 8.947586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.609563 s ] [ CPU TIME: 530.785832 s ] <<<<< ..
Read mo_coef
Buffers : 29.37022 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.740364 GB ] [ VIRT MEM : 11.645088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.084368 s ] [ CPU TIME: 576.763531 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.740364 GB ] [ VIRT MEM : 11.645088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.087915 s ] [ CPU TIME: 577.118135 s ] <<<<< ..
2.000000 % in 3.27057480812073 s 190.149589538574 MB
Molecular integrals provided:
Size of MO map 190.149875640869 MB
Number of MO integrals: 9967072
cpu time : 366.631889000000 s
wall time : 3.96762013435364 s ( x 92.4059956812695 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.927761 GB ] [ VIRT MEM : 9.784767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.604875 s ] [ CPU TIME: 900.935436 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.927761 GB ] [ VIRT MEM : 9.784767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.710857 s ] [ CPU TIME: 914.395395 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.927807 GB ] [ VIRT MEM : 9.784767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.857151 s ] [ CPU TIME: 921.531753 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.927807 GB ] [ VIRT MEM : 9.784767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.857874 s ] [ CPU TIME: 921.532019 s ] <<<<< ..
* Dimension of the psi arrays 163840
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.932549 GB ] [ VIRT MEM : 9.789661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.862618 s ] [ CPU TIME: 921.535943 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.933796 GB ] [ VIRT MEM : 9.789661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.973655 s ] [ CPU TIME: 921.536942 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.933796 GB ] [ VIRT MEM : 9.789661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.974214 s ] [ CPU TIME: 921.537192 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.660145 GB ] [ VIRT MEM : 11.677059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.210301 s ] [ CPU TIME: 950.433973 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.660145 GB ] [ VIRT MEM : 11.677059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.211051 s ] [ CPU TIME: 950.508291 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.660145 GB ] [ VIRT MEM : 11.677059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.311010 s ] [ CPU TIME: 957.533803 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.670624 GB ] [ VIRT MEM : 11.732544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.467286 s ] [ CPU TIME: 977.263706 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.670624 GB ] [ VIRT MEM : 11.732544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.468024 s ] [ CPU TIME: 977.363210 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.671337 GB ] [ VIRT MEM : 11.732544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.556646 s ] [ CPU TIME: 988.704765 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.671337 GB ] [ VIRT MEM : 11.732544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.557817 s ] [ CPU TIME: 988.854141 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.671337 GB ] [ VIRT MEM : 11.732544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.558067 s ] [ CPU TIME: 988.888024 s ] <<<<< ..
* Nuclear repulsion energy 212.8576743830178
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.671337 GB ] [ VIRT MEM : 11.732544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.558971 s ] [ CPU TIME: 989.001766 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.679970 GB ] [ VIRT MEM : 11.737438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.841689 s ] [ CPU TIME: 1024.911504 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.737572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.009569 s ] [ CPU TIME: 1101.609804 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.010625 s ] [ CPU TIME: 1101.724904 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.011308 s ] [ CPU TIME: 1101.810972 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.011940 s ] [ CPU TIME: 1101.893735 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.012693 s ] [ CPU TIME: 1101.987677 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.013334 s ] [ CPU TIME: 1102.071098 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.013987 s ] [ CPU TIME: 1102.154454 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.014684 s ] [ CPU TIME: 1102.241905 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.015372 s ] [ CPU TIME: 1102.329905 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.016018 s ] [ CPU TIME: 1102.413536 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 1.719536 GB ] [ VIRT MEM : 11.777653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.034831 s ] [ CPU TIME: 1104.678892 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.719536 GB ] [ VIRT MEM : 11.777653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.035543 s ] [ CPU TIME: 1104.769482 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.719536 GB ] [ VIRT MEM : 11.777653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.036147 s ] [ CPU TIME: 1104.846906 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.719864 GB ] [ VIRT MEM : 11.777653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.042443 s ] [ CPU TIME: 1105.646410 s ] <<<<< ..
* Energy of state 1 -294.6112065766312
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.720020 GB ] [ VIRT MEM : 11.777840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.530587 s ] [ CPU TIME: 1212.795493 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.720020 GB ] [ VIRT MEM : 11.777840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.533894 s ] [ CPU TIME: 1212.795855 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.720020 GB ] [ VIRT MEM : 11.777840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.535500 s ] [ CPU TIME: 1212.945228 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.720020 GB ] [ VIRT MEM : 11.777840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.536492 s ] [ CPU TIME: 1213.075888 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.720680 GB ] [ VIRT MEM : 11.782738 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.537250 s ] [ CPU TIME: 1213.170059 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.720901 GB ] [ VIRT MEM : 11.790188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.538396 s ] [ CPU TIME: 1213.319573 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.6112065766312
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* 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 : 1.725822 GB ] [ VIRT MEM : 11.797298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.050656 s ] [ CPU TIME: 1239.884173 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.725964 GB ] [ VIRT MEM : 11.797298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.141330 s ] [ CPU TIME: 1239.973672 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.725964 GB ] [ VIRT MEM : 11.797298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.142311 s ] [ CPU TIME: 1239.973976 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.725964 GB ] [ VIRT MEM : 11.797298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.143104 s ] [ CPU TIME: 1239.974218 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.725964 GB ] [ VIRT MEM : 11.797298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.144065 s ] [ CPU TIME: 1239.974444 s ] <<<<< ..
Overlap of perturbed states:
0.515712016727177
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2750680272530648
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.61120658
# PT2 -1.12735278 0.00000000
# rPT2 -0.74377769 0.00000000
#
# E+PT2 -295.73855936 0.00000000
# E+rPT2 -295.35498426 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -294.611206576631
Variance = 3.07583580794151 +/- 0.000000000000000E+000
PT norm = 0.718130918932737 +/- 0.000000000000000E+000
PT2 = -1.12735277984874 +/- 0.000000000000000E+000
rPT2 = -0.743777688246471 +/- 0.000000000000000E+000
E+PT2 = -295.738559356480 +/- 0.000000000000000E+000
E+rPT2 = -295.354984264878 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.726208 GB ] [ VIRT MEM : 11.797298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.511270 s ] [ CPU TIME: 1240.341664 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 = -1115.35027653203
Vee = 313.456787579973
Vecp = 0.000000000000000E+000
T = 294.424607992411
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.732864 GB ] [ VIRT MEM : 11.832455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.851340 s ] [ CPU TIME: 1332.257428 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.732868 GB ] [ VIRT MEM : 11.832455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.098051 s ] [ CPU TIME: 1342.753741 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.732868 GB ] [ VIRT MEM : 11.832455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.252271 s ] [ CPU TIME: 1362.330323 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.732868 GB ] [ VIRT MEM : 11.832455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.113580 s ] [ CPU TIME: 1424.246213 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.733723 GB ] [ VIRT MEM : 11.832455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.136014 s ] [ CPU TIME: 1427.097932 s ] <<<<< ..
* Energy of state 1 -294.6832230442491
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.733818 GB ] [ VIRT MEM : 11.832455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.190886 s ] [ CPU TIME: 1434.075955 s ] <<<<< ..
* Number of generators 5
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
.. >>>>> [ RES MEM : 1.733818 GB ] [ VIRT MEM : 11.832455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.191315 s ] [ CPU TIME: 1434.133129 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.6832230442491
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.392076303397342
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3393466903231224
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.68322304
# PT2 -0.96003018 0.00000000
# rPT2 -0.68963905 0.00000000
#
# E+PT2 -295.64325322 0.00000000
# E+rPT2 -295.37286209 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -294.683223044249
Variance = 2.85412275882164 +/- 0.000000000000000E+000
PT norm = 0.626159966300419 +/- 0.000000000000000E+000
PT2 = -0.960030180027189 +/- 0.000000000000000E+000
rPT2 = -0.689639050448779 +/- 0.000000000000000E+000
E+PT2 = -295.643253224276 +/- 0.000000000000000E+000
E+rPT2 = -295.372862094698 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.54424472779
Vee = 313.408287287787
Vecp = 0.000000000000000E+000
T = 294.595060012732
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7438 -295.60059685
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.745239 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.616526 s ] [ CPU TIME: 1602.863342 s ] <<<<< ..
* Energy of state 1 -294.7483010804898
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.746204 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.491620 s ] [ CPU TIME: 1773.945819 s ] <<<<< ..
* Number of generators 10
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 10
* Number of unique alpha determinants 10
.. >>>>> [ RES MEM : 1.746204 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.492290 s ] [ CPU TIME: 1774.012543 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.7483010804898
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.317919877215878
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3977565100471516
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.74830108
# PT2 -0.83672455 0.00000000
# rPT2 -0.63488271 0.00000000
#
# E+PT2 -295.58502563 0.00000000
# E+rPT2 -295.38318379 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -294.748301080490
Variance = 2.64414644415329 +/- 0.000000000000000E+000
PT norm = 0.563843841161609 +/- 0.000000000000000E+000
PT2 = -0.836724547833522 +/- 0.000000000000000E+000
rPT2 = -0.634882713508437 +/- 0.000000000000000E+000
E+PT2 = -295.585025628323 +/- 0.000000000000000E+000
E+rPT2 = -295.383183793998 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.64278911791
Vee = 313.331794483760
Vecp = 0.000000000000000E+000
T = 294.705019170640
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6896 -295.50286069
-0.7438 -295.54878717
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.747978 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.823578 s ] [ CPU TIME: 1924.389689 s ] <<<<< ..
* Energy of state 1 -294.8187749455932
* S^2 of state 1 0.2486317057313085E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.747990 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.995316 s ] [ CPU TIME: 2095.443392 s ] <<<<< ..
* Number of generators 20
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 16
* Number of unique alpha determinants 16
.. >>>>> [ RES MEM : 1.747990 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.996657 s ] [ CPU TIME: 2095.560381 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.8187749455932
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.255285152542122
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4595236740344460
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.81877495
# PT2 -0.72313373 0.00000000
# rPT2 -0.57607128 0.00000000
#
# E+PT2 -295.54190867 0.00000000
# E+rPT2 -295.39484623 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 2.486317057313085E-002
E = -294.818774945593
Variance = 2.45249053733062 +/- 0.000000000000000E+000
PT norm = 0.505257511118956 +/- 0.000000000000000E+000
PT2 = -0.723133726922626 +/- 0.000000000000000E+000
rPT2 = -0.576071281858296 +/- 0.000000000000000E+000
E+PT2 = -295.541908672516 +/- 0.000000000000000E+000
E+rPT2 = -295.394846227451 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.62678738789
Vee = 313.194738832003
Vecp = 0.000000000000000E+000
T = 294.755599227277
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6349 -295.50908240
-0.6896 -295.50630476
-0.7438 -295.53010872
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.750904 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.728967 s ] [ CPU TIME: 2272.601742 s ] <<<<< ..
* Energy of state 1 -294.8599758000527
* S^2 of state 1 0.1594315745393521E-01
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.750904 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.794472 s ] [ CPU TIME: 2280.903887 s ] <<<<< ..
* Number of generators 40
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 25
* Number of unique alpha determinants 25
.. >>>>> [ RES MEM : 1.750904 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.794884 s ] [ CPU TIME: 2280.961918 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.8599758000527
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.221568353825436
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4943905541976130
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.85997580
# PT2 -0.66335735 0.00000000
# rPT2 -0.54303744 0.00000000
#
# E+PT2 -295.52333315 0.00000000
# E+rPT2 -295.40301324 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.594315745393521E-002
E = -294.859975800053
Variance = 2.35082373735488 +/- 0.000000000000000E+000
PT norm = 0.470710477709426 +/- 0.000000000000000E+000
PT2 = -0.663357352277285 +/- 0.000000000000000E+000
rPT2 = -0.543037440516472 +/- 0.000000000000000E+000
E+PT2 = -295.523333152330 +/- 0.000000000000000E+000
E+rPT2 = -295.403013240569 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.62266494481
Vee = 313.132646984586
Vecp = 0.000000000000000E+000
T = 294.772367777159
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5761 -295.53726932
-0.6349 -295.51870912
-0.6896 -295.51289282
-0.7438 -295.52791973
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.751469 GB ] [ VIRT MEM : 11.844307 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.781527 s ] [ CPU TIME: 2422.778851 s ] <<<<< ..
* Energy of state 1 -294.9028567607387
* S^2 of state 1 0.4451276566106968E-01
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.751705 GB ] [ VIRT MEM : 11.844437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.407328 s ] [ CPU TIME: 2532.361852 s ] <<<<< ..
* Number of generators 80
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 42
* Number of unique alpha determinants 42
.. >>>>> [ RES MEM : 1.751705 GB ] [ VIRT MEM : 11.844437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.407775 s ] [ CPU TIME: 2532.423792 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.9028567607387
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.189135316709811
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5303976364393894
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.90285676
# PT2 -0.60418892 0.00000000
# rPT2 -0.50809097 0.00000000
#
# E+PT2 -295.50704568 0.00000000
# E+rPT2 -295.41094773 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 4.451276566106968E-002
E = -294.902856760739
Variance = 2.23313178077783 +/- 0.000000000000000E+000
PT norm = 0.434896903541300 +/- 0.000000000000000E+000
PT2 = -0.604188919116368 +/- 0.000000000000000E+000
rPT2 = -0.508090972176391 +/- 0.000000000000000E+000
E+PT2 = -295.507045679855 +/- 0.000000000000000E+000
E+rPT2 = -295.410947732915 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.64376060402
Vee = 313.081787312149
Vecp = 0.000000000000000E+000
T = 294.801442148114
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5430 -295.52630829
-0.5761 -295.53135481
-0.6349 -295.52225146
-0.6896 -295.51673294
-0.7438 -295.52703281
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.760441 GB ] [ VIRT MEM : 11.849197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.301007 s ] [ CPU TIME: 2738.269407 s ] <<<<< ..
* Energy of state 1 -294.9584433760310
* S^2 of state 1 0.5129604216989462E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.760521 GB ] [ VIRT MEM : 11.849197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.934630 s ] [ CPU TIME: 2905.831186 s ] <<<<< ..
* Number of generators 160
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 71
* Number of unique alpha determinants 71
.. >>>>> [ RES MEM : 1.760521 GB ] [ VIRT MEM : 11.849197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.935257 s ] [ CPU TIME: 2905.910982 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.9584433760310
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.158723618454279
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5767361826229085
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.95844338
# PT2 -0.53527743 0.00000000
# rPT2 -0.46195437 0.00000000
#
# E+PT2 -295.49372081 0.00000000
# E+rPT2 -295.42039774 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 5.129604216989462E-002
E = -294.958443376031
Variance = 2.07463449670397 +/- 0.000000000000000E+000
PT norm = 0.398401328379160 +/- 0.000000000000000E+000
PT2 = -0.535277434108434 +/- 0.000000000000000E+000
rPT2 = -0.461954365634220 +/- 0.000000000000000E+000
E+PT2 = -295.493720810139 +/- 0.000000000000000E+000
E+rPT2 = -295.420397741665 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.62703547016
Vee = 312.989871027080
Vecp = 0.000000000000000E+000
T = 294.821046684028
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5081 -295.51501833
-0.5430 -295.51933842
-0.5761 -295.52399062
-0.6349 -295.52125421
-0.6896 -295.51771210
-0.7438 -295.52512458
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.771069 GB ] [ VIRT MEM : 11.853298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.243392 s ] [ CPU TIME: 3162.314187 s ] <<<<< ..
* Energy of state 1 -295.0181183797838
* S^2 of state 1 0.3619981051149086E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.771080 GB ] [ VIRT MEM : 11.853298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.281313 s ] [ CPU TIME: 3332.481290 s ] <<<<< ..
* Number of generators 320
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 140
* Number of unique alpha determinants 140
.. >>>>> [ RES MEM : 1.771080 GB ] [ VIRT MEM : 11.853298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.282234 s ] [ CPU TIME: 3332.573837 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -295.0181183797838
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.130980311367963
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6251892158720488
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.01811838
# PT2 -0.46725850 0.00000000
# rPT2 -0.41314468 0.00000000
#
# E+PT2 -295.48537688 0.00000000
# E+rPT2 -295.43126306 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 3.619981051149086E-002
E = -295.018118379784
Variance = 1.89339317299845 +/- 0.000000000000000E+000
PT norm = 0.361912021585306 +/- 0.000000000000000E+000
PT2 = -0.467258496491494 +/- 0.000000000000000E+000
rPT2 = -0.413144677935487 +/- 0.000000000000000E+000
E+PT2 = -295.485376876275 +/- 0.000000000000000E+000
E+rPT2 = -295.431263057719 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.61569643044
Vee = 312.899313234296
Vecp = 0.000000000000000E+000
T = 294.840590433345
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4620 -295.52323143
-0.5081 -295.51956004
-0.5430 -295.52044297
-0.5761 -295.52279876
-0.6349 -295.52141366
-0.6896 -295.51889675
-0.7438 -295.52412329
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.783119 GB ] [ VIRT MEM : 11.862637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.794453 s ] [ CPU TIME: 3631.223418 s ] <<<<< ..
* Energy of state 1 -295.0826634815338
* S^2 of state 1 0.3080618411458298E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.783123 GB ] [ VIRT MEM : 11.862637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.118717 s ] [ CPU TIME: 3802.179183 s ] <<<<< ..
* Number of generators 640
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 234
* Number of unique alpha determinants 234
.. >>>>> [ RES MEM : 1.783123 GB ] [ VIRT MEM : 11.862637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.120055 s ] [ CPU TIME: 3802.327301 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -295.0826634815338
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.104300643299652
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6750331275060714
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.08266348
# PT2 -0.40066912 0.00000000
# rPT2 -0.36282612 0.00000000
#
# E+PT2 -295.48333260 0.00000000
# E+rPT2 -295.44548960 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 3.080618411458298E-002
E = -295.082663481534
Variance = 1.72376735511062 +/- 0.000000000000000E+000
PT norm = 0.322956101195893 +/- 0.000000000000000E+000
PT2 = -0.400669117094238 +/- 0.000000000000000E+000
rPT2 = -0.362826119431605 +/- 0.000000000000000E+000
E+PT2 = -295.483332598628 +/- 0.000000000000000E+000
E+rPT2 = -295.445489600965 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.61927586854
Vee = 312.813601642159
Vecp = 0.000000000000000E+000
T = 294.865336361825
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4131 -295.54807127
-0.4620 -295.53689641
-0.5081 -295.53029385
-0.5430 -295.52829790
-0.5761 -295.52826565
-0.6349 -295.52606965
-0.6896 -295.52328281
=========== ===================
* Number of unique alpha determinants 408
* Number of unique beta determinants 408
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.793350 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.480742 s ] [ CPU TIME: 4220.772315 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.793350 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.496418 s ] [ CPU TIME: 4222.766838 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.793350 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.548780 s ] [ CPU TIME: 4229.417111 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.793350 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.637003 s ] [ CPU TIME: 4240.621768 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.793350 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.637403 s ] [ CPU TIME: 4240.673188 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1280
* Number of threads for diagonalization 128
* Memory(Gb) 0.4078034311532974E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.0826634815 0.030806 0.184E-01
1 -295.1450808480 0.020999 0.218E-03
2 -295.1456031604 0.020520 0.640E-05
3 -295.1456171985 0.020389 0.183E-06
4 -295.1456176124 0.020371 0.429E-08
5 -295.1456176230 0.020371 0.792E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.794567 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.649886 s ] [ CPU TIME: 4242.268156 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.794567 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.650164 s ] [ CPU TIME: 4242.304822 s ] <<<<< ..
* Energy of state 1 -295.1456176229522
* S^2 of state 1 0.2037147833050094E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.794800 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.952675 s ] [ CPU TIME: 4402.995765 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 60
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.794800 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.959043 s ] [ CPU TIME: 4403.808405 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -295.1456176229522
.. >>>>> [ RES MEM : 1.794838 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.963296 s ] [ CPU TIME: 4404.349655 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 60
.. >>>>> [ RES MEM : 1.794838 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.969130 s ] [ CPU TIME: 4405.095427 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.3304843455553055E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.484702 0.813E-04 1.536546 0.322E-03 0.083402 0.347E-04 1.3996
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.340644086401297E-002
-------
.. >>>>> [ RES MEM : 1.808552 GB ] [ VIRT MEM : 11.876106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.826385 s ] [ CPU TIME: 4635.053073 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 60
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.808552 GB ] [ VIRT MEM : 11.876106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.832009 s ] [ CPU TIME: 4635.424434 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7229600027135962
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.14561762
# PT2 -0.33903528 0.00014000
# rPT2 -0.31293452 0.00012922
#
# E+PT2 -295.48465290 0.00014000
# E+rPT2 -295.45855214 0.00012922
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 2.037147833050094E-002
E = -295.145617622952
Variance = 1.53518079694274 +/- 1.775827989978287E-003
PT norm = 0.288801732792608 +/- 5.066233834703538E-005
PT2 = -0.339035275198388 +/- 1.399996407366046E-004
rPT2 = -0.312934520610758 +/- 1.292217172208754E-004
E+PT2 = -295.484652898151 +/- 1.399996407366046E-004
E+rPT2 = -295.458552143563 +/- 1.292217172208754E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.61770456475
Vee = 312.716957527668
Vecp = 0.000000000000000E+000
T = 294.897455031112
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3628 -295.54048418
-0.4131 -295.54395003
-0.4620 -295.53927001
-0.5081 -295.53464827
-0.5430 -295.53253190
-0.5761 -295.53184677
-0.6349 -295.52965626
=========== ===================
* Number of unique alpha determinants 671
* Number of unique beta determinants 671
.. >>>>> [ RES MEM : 1.811447 GB ] [ VIRT MEM : 11.876106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.874429 s ] [ CPU TIME: 4769.046423 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2560
* Number of threads for diagonalization 128
* Memory(Gb) 0.7251411676406860E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.1456176230 0.020371 0.169E-01
1 -295.2055062910 0.015473 0.301E-03
2 -295.2061779842 0.015255 0.161E-04
3 -295.2062049589 0.015288 0.349E-06
4 -295.2062058520 0.015300 0.127E-07
5 -295.2062058848 0.015302 0.481E-09
6 -295.2062058862 0.015302 0.139E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.804012 GB ] [ VIRT MEM : 11.872448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.893305 s ] [ CPU TIME: 4771.460948 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.804012 GB ] [ VIRT MEM : 11.872448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.893583 s ] [ CPU TIME: 4771.501145 s ] <<<<< ..
* Energy of state 1 -295.2062058861604
* S^2 of state 1 0.1530217857404853E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.804443 GB ] [ VIRT MEM : 11.872448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.545218 s ] [ CPU TIME: 4941.399688 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 74
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.804443 GB ] [ VIRT MEM : 11.872448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.551900 s ] [ CPU TIME: 4941.543413 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -295.2062058861604
.. >>>>> [ RES MEM : 1.804501 GB ] [ VIRT MEM : 11.872448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.555438 s ] [ CPU TIME: 4941.997703 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 74
.. >>>>> [ RES MEM : 1.804501 GB ] [ VIRT MEM : 11.872448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.559863 s ] [ CPU TIME: 4942.562617 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.5760248452425003E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.488550 0.706E-03 1.363979 0.635E-02 0.065105 0.927E-04 2.1772
19 -295.488146 0.253E-03 1.357096 0.247E-02 0.065137 0.336E-04 3.2915
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.514106536620336E-002
-------
.. >>>>> [ RES MEM : 1.859608 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.337388 s ] [ CPU TIME: 5410.341945 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 74
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.859608 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.341687 s ] [ CPU TIME: 5410.450656 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7681955054680295
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.20620589
# PT2 -0.28194528 0.00015634
# rPT2 -0.26470229 0.00014678
#
# E+PT2 -295.48815117 0.00015634
# E+rPT2 -295.47090818 0.00014678
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.530217857404853E-002
E = -295.206205886160
Variance = 1.35679550677793 +/- 1.502848786748240E-003
PT norm = 0.255227477686481 +/- 3.893123493558032E-005
PT2 = -0.281945280005183 +/- 1.563391331537349E-004
rPT2 = -0.264702290778966 +/- 1.467778665542149E-004
E+PT2 = -295.488151166166 +/- 1.563391331537349E-004
E+rPT2 = -295.470908176939 +/- 1.467778665542149E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.60461573402
Vee = 312.617085655704
Vecp = 0.000000000000000E+000
T = 294.923649809139
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3129 -295.53871907
-0.3628 -295.53952931
-0.4131 -295.54177004
-0.4620 -295.53951184
-0.5081 -295.53644888
-0.5430 -295.53471960
-0.5761 -295.53395189
=========== ===================
* Number of unique alpha determinants 1198
* Number of unique beta determinants 1198
.. >>>>> [ RES MEM : 1.860363 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.662336 s ] [ CPU TIME: 5482.024007 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5120
* Number of threads for diagonalization 128
* Memory(Gb) 0.1360341534018517E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.2062058862 0.015302 0.142E-01
1 -295.2588449603 0.012203 0.240E-03
2 -295.2594885833 0.012080 0.937E-05
3 -295.2595125512 0.012033 0.331E-06
4 -295.2595135086 0.012014 0.113E-07
5 -295.2595135468 0.012012 0.450E-09
6 -295.2595135483 0.012012 0.171E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.863987 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.697757 s ] [ CPU TIME: 5486.562301 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.863987 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.698046 s ] [ CPU TIME: 5486.601891 s ] <<<<< ..
* Energy of state 1 -295.2595135482907
* S^2 of state 1 0.1201169438431413E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.864002 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.699159 s ] [ CPU TIME: 5572.743267 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 86
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.864002 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.704380 s ] [ CPU TIME: 5573.409178 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -295.2595135482907
.. >>>>> [ RES MEM : 1.864147 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.709612 s ] [ CPU TIME: 5574.080420 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 86
.. >>>>> [ RES MEM : 1.864147 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.712982 s ] [ CPU TIME: 5574.510215 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.1067101076245308
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.495450 0.509E-03 1.212615 0.492E-02 0.051046 0.507E-04 3.9613
26 -295.495084 0.202E-03 1.211868 0.203E-02 0.050957 0.326E-04 5.0763
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.096168674280745E-002
-------
.. >>>>> [ RES MEM : 1.960430 GB ] [ VIRT MEM : 12.010395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.339770 s ] [ CPU TIME: 6275.508968 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 86
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.960430 GB ] [ VIRT MEM : 12.010395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.343111 s ] [ CPU TIME: 6275.605145 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8058743618314484
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.25951355
# PT2 -0.23557590 0.00019738
# rPT2 -0.22415270 0.00018781
#
# E+PT2 -295.49508945 0.00019738
# E+rPT2 -295.48366625 0.00018781
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.201169438431413E-002
E = -295.259513548291
Variance = 1.21179414170407 +/- 1.925733206743226E-003
PT norm = 0.225746952898167 +/- 5.964595988426833E-005
PT2 = -0.235575903881054 +/- 1.973798378061253E-004
rPT2 = -0.224152703997386 +/- 1.878087853210469E-004
E+PT2 = -295.495089452172 +/- 1.973798378061253E-004
E+rPT2 = -295.483666252288 +/- 1.878087853210469E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.59330576213
Vee = 312.536274720475
Vecp = 0.000000000000000E+000
T = 294.939843110346
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2647 -295.55419119
-0.3129 -295.54642106
-0.3628 -295.54406608
-0.4131 -295.54420262
-0.4620 -295.54212552
-0.5081 -295.53949058
-0.5430 -295.53781836
=========== ===================
* Number of unique alpha determinants 2177
* Number of unique beta determinants 2177
.. >>>>> [ RES MEM : 1.961452 GB ] [ VIRT MEM : 12.010395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.301723 s ] [ CPU TIME: 6403.810014 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10240
* Number of threads for diagonalization 128
* Memory(Gb) 0.2591375261545181E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.2595135483 0.012012 0.118E-01
1 -295.3038432966 0.010385 0.183E-03
2 -295.3044251149 0.010507 0.752E-05
3 -295.3044460495 0.010517 0.368E-06
4 -295.3044471595 0.010510 0.168E-07
5 -295.3044472106 0.010511 0.835E-09
6 -295.3044472132 0.010511 0.474E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.968372 GB ] [ VIRT MEM : 12.022636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.363066 s ] [ CPU TIME: 6411.661346 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.965923 GB ] [ VIRT MEM : 12.017742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.363748 s ] [ CPU TIME: 6411.752662 s ] <<<<< ..
* Energy of state 1 -295.3044472131547
* S^2 of state 1 0.1051141407842825E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.960526 GB ] [ VIRT MEM : 12.014305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109.070934 s ] [ CPU TIME: 6575.877695 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 95
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.960838 GB ] [ VIRT MEM : 12.014305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109.076847 s ] [ CPU TIME: 6576.632439 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -295.3044472131547
.. >>>>> [ RES MEM : 1.960613 GB ] [ VIRT MEM : 12.013939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109.081781 s ] [ CPU TIME: 6577.263514 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 95
.. >>>>> [ RES MEM : 1.960613 GB ] [ VIRT MEM : 12.013939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109.084223 s ] [ CPU TIME: 6577.573709 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10510
* Number of fragmented tasks 270
* Number of threads for PT2 128
* Memory (Gb) 0.2049912244081497
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.502449 0.713E-03 1.092861 0.822E-02 0.039707 0.130E-03 3.7687
14 -295.502982 0.340E-03 1.094502 0.276E-02 0.039829 0.590E-04 5.0233
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.981731508775283E-002
-------
.. >>>>> [ RES MEM : 2.197254 GB ] [ VIRT MEM : 12.256958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.840584 s ] [ CPU TIME: 7281.161821 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 95
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.197254 GB ] [ VIRT MEM : 12.256958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.842816 s ] [ CPU TIME: 7281.217025 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8364170989414018
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.30444721
# PT2 -0.19837242 0.00027915
# rPT2 -0.19077622 0.00026846
#
# E+PT2 -295.50281963 0.00027915
# E+rPT2 -295.49522343 0.00026846
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.051141407842825E-002
E = -295.304447213155
Variance = 1.09270234007925 +/- 2.286031812062720E-003
PT norm = 0.199542765059906 +/- 1.098573496593987E-004
PT2 = -0.198372415345762 +/- 2.791544982025424E-004
rPT2 = -0.190776218540870 +/- 2.684649449013877E-004
E+PT2 = -295.502819628501 +/- 2.791544982025424E-004
E+rPT2 = -295.495223431696 +/- 2.684649449013877E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.66121514560
Vee = 312.512335030497
Vecp = 0.000000000000000E+000
T = 294.986758518934
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2242 -295.56128296
-0.2647 -295.55766470
-0.3129 -295.55152682
-0.3628 -295.54838779
-0.4131 -295.54743523
-0.4620 -295.54529416
-0.5081 -295.54282146
=========== ===================
* Number of unique alpha determinants 4182
* Number of unique beta determinants 4182
.. >>>>> [ RES MEM : 2.205479 GB ] [ VIRT MEM : 12.256958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.712909 s ] [ CPU TIME: 7371.973746 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20480
* Number of threads for diagonalization 128
* Memory(Gb) 0.5078112706542015E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.3044472132 0.010511 0.922E-02
1 -295.3416594532 0.008365 0.187E-03
2 -295.3421460669 0.008318 0.946E-05
3 -295.3421730341 0.008365 0.559E-06
4 -295.3421748199 0.008370 0.410E-07
5 -295.3421749408 0.008374 0.267E-08
6 -295.3421749494 0.008376 0.158E-09
7 -295.3421749499 0.008377 0.102E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.221752 GB ] [ VIRT MEM : 12.282368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.842981 s ] [ CPU TIME: 7388.624812 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.213509 GB ] [ VIRT MEM : 12.267216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.844422 s ] [ CPU TIME: 7388.812532 s ] <<<<< ..
* Energy of state 1 -295.3421749499496
* S^2 of state 1 0.8376676212269365E-02
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.202770 GB ] [ VIRT MEM : 12.256958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.548493 s ] [ CPU TIME: 7538.936341 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.202770 GB ] [ VIRT MEM : 12.256958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.558326 s ] [ CPU TIME: 7539.823823 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -295.3421749499496
.. >>>>> [ RES MEM : 2.206223 GB ] [ VIRT MEM : 12.261925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.566391 s ] [ CPU TIME: 7540.858858 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.202709 GB ] [ VIRT MEM : 12.258190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.568700 s ] [ CPU TIME: 7541.155229 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21090
* Number of fragmented tasks 305
* Number of threads for PT2 128
* Memory (Gb) 0.4014867529273033
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.511658 0.152E-02 0.994381 0.149E-01 0.031666 0.178E-03 4.7438
12 -295.509490 0.640E-03 0.982029 0.524E-02 0.031269 0.108E-03 6.1614
18 -295.509650 0.483E-03 0.981690 0.446E-02 0.031324 0.664E-04 7.4931
24 -295.509983 0.405E-03 0.982913 0.370E-02 0.031397 0.553E-04 8.6604
29 -295.510042 0.330E-03 0.982635 0.288E-02 0.031416 0.461E-04 9.7441
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.141786051566129E-002
-------
.. >>>>> [ RES MEM : 2.581135 GB ] [ VIRT MEM : 12.625732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.299221 s ] [ CPU TIME: 8856.063679 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.581135 GB ] [ VIRT MEM : 12.625732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.300949 s ] [ CPU TIME: 8856.077566 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8616065885014934
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.34217495
# PT2 -0.16785364 0.00033990
# rPT2 -0.16274067 0.00032955
#
# E+PT2 -295.51002859 0.00033990
# E+rPT2 -295.50491562 0.00032955
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 8.376676212269365E-003
E = -295.342174949950
Variance = 0.982371578521789 +/- 2.904502027777446E-003
PT norm = 0.177250840662777 +/- 1.272750913564447E-004
PT2 = -0.167853635631461 +/- 3.399049524834747E-004
rPT2 = -0.162740671901437 +/- 3.295511601025970E-004
E+PT2 = -295.510028585581 +/- 3.399049524834747E-004
E+rPT2 = -295.504915621851 +/- 3.295511601025970E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.70024311987
Vee = 312.472103905109
Vecp = 0.000000000000000E+000
T = 295.028289881795
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1908 -295.56117682
-0.2242 -295.56123039
-0.2647 -295.55904966
-0.3129 -295.55442897
-0.3628 -295.55140249
-0.4131 -295.55005225
-0.4620 -295.54796393
=========== ===================
* Number of unique alpha determinants 7698
* Number of unique beta determinants 7699
.. >>>>> [ RES MEM : 2.584030 GB ] [ VIRT MEM : 12.625732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.183879 s ] [ CPU TIME: 9012.499195 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 40960
* Number of threads for diagonalization 128
* Memory(Gb) 0.9792815148830414E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.3421749499 0.008377 0.681E-02
1 -295.3718513444 0.006660 0.270E-03
2 -295.3723419454 0.006625 0.147E-04
3 -295.3723842847 0.006682 0.104E-05
4 -295.3723876964 0.006688 0.875E-07
5 -295.3723879548 0.006691 0.637E-08
6 -295.3723879756 0.006693 0.471E-09
7 -295.3723879772 0.006694 0.364E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.612881 GB ] [ VIRT MEM : 12.676037 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.492734 s ] [ CPU TIME: 9052.028405 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.596523 GB ] [ VIRT MEM : 12.645756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.495399 s ] [ CPU TIME: 9052.373923 s ] <<<<< ..
* Energy of state 1 -295.3723879771613
* S^2 of state 1 0.6693596010147341E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.575928 GB ] [ VIRT MEM : 12.625732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.445041 s ] [ CPU TIME: 9151.330907 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.575928 GB ] [ VIRT MEM : 12.625732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.459224 s ] [ CPU TIME: 9153.142851 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -295.3723879771613
.. >>>>> [ RES MEM : 2.579151 GB ] [ VIRT MEM : 12.629467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.470828 s ] [ CPU TIME: 9154.629018 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.575417 GB ] [ VIRT MEM : 12.625732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.473333 s ] [ CPU TIME: 9154.950610 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 45914
* Number of fragmented tasks 4084
* Number of threads for PT2 128
* Memory (Gb) 0.7944775119423866
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.515878 0.143E-02 0.886864 0.502E-02 0.025287 0.319E-03 5.0809
8 -295.515983 0.841E-03 0.888241 0.549E-02 0.025288 0.149E-03 6.7116
12 -295.516166 0.619E-03 0.885387 0.460E-02 0.025391 0.110E-03 8.0365
15 -295.516658 0.596E-03 0.888709 0.477E-02 0.025466 0.103E-03 9.0739
19 -295.516746 0.442E-03 0.887908 0.345E-02 0.025507 0.850E-04 10.1304
24 -295.516214 0.464E-03 0.883956 0.356E-02 0.025435 0.768E-04 11.4043
28 -295.516072 0.407E-03 0.883141 0.327E-02 0.025409 0.625E-04 12.5638
31 -295.516215 0.383E-03 0.884408 0.306E-02 0.025426 0.584E-04 13.6135
35 -295.516441 0.356E-03 0.886165 0.273E-02 0.025456 0.542E-04 14.6714
41 -295.516531 0.323E-03 0.886169 0.242E-02 0.025482 0.512E-04 15.8468
45 -295.516553 0.319E-03 0.885672 0.226E-02 0.025498 0.507E-04 16.8823
50 -295.516655 0.300E-03 0.886592 0.214E-02 0.025510 0.472E-04 17.9399
58 -295.516444 0.289E-03 0.885105 0.209E-02 0.025480 0.438E-04 19.0086
68 -295.516399 0.251E-03 0.884746 0.180E-02 0.025474 0.382E-04 20.0667
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.547264881763829E-002
-------
.. >>>>> [ RES MEM : 3.030144 GB ] [ VIRT MEM : 13.067009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.256906 s ] [ CPU TIME: 11793.521538 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.030144 GB ] [ VIRT MEM : 13.067009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.259652 s ] [ CPU TIME: 11793.596651 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8813700201526962
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.37238798
# PT2 -0.14401615 0.00023074
# rPT2 -0.14043880 0.00022501
#
# E+PT2 -295.51640413 0.00023074
# E+rPT2 -295.51282678 0.00022501
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 6.693596010147341E-003
E = -295.372387977161
Variance = 0.884901479529538 +/- 1.660539133491403E-003
PT norm = 0.159601531376232 +/- 1.105406757678995E-004
PT2 = -0.144016150191066 +/- 2.307410367291345E-004
rPT2 = -0.140438801909652 +/- 2.250094500279233E-004
E+PT2 = -295.516404127352 +/- 2.307410367291345E-004
E+rPT2 = -295.512826779071 +/- 2.250094500279233E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.68530918744
Vee = 312.399673340572
Vecp = 0.000000000000000E+000
T = 295.055573486689
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1627 -295.56264473
-0.1908 -295.56187416
-0.2242 -295.56161975
-0.2647 -295.55999098
-0.3129 -295.55633604
-0.3628 -295.55358267
-0.4131 -295.55211386
=========== ===================
* Number of unique alpha determinants 13624
* Number of unique beta determinants 13624
.. >>>>> [ RES MEM : 3.035271 GB ] [ VIRT MEM : 13.067009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 159.212527 s ] [ CPU TIME: 11871.838021 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 81920
* Number of threads for diagonalization 128
* Memory(Gb) 0.1864011324942112
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.3723879772 0.006694 0.518E-02
1 -295.3965003156 0.005673 0.316E-03
2 -295.3969389025 0.005719 0.340E-04
3 -295.3970088234 0.005766 0.159E-05
4 -295.3970141324 0.005768 0.162E-06
5 -295.3970146120 0.005767 0.145E-07
6 -295.3970146562 0.005768 0.130E-08
7 -295.3970146601 0.005769 0.116E-09
8 -295.3970146605 0.005769 0.109E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.117802 GB ] [ VIRT MEM : 13.166142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.116937 s ] [ CPU TIME: 11987.029644 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.081238 GB ] [ VIRT MEM : 13.106564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.122464 s ] [ CPU TIME: 11987.740751 s ] <<<<< ..
* Energy of state 1 -295.3970146604913
* S^2 of state 1 0.5769225031615689E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.043671 GB ] [ VIRT MEM : 13.067009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163.307063 s ] [ CPU TIME: 12125.584953 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.043671 GB ] [ VIRT MEM : 13.067009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163.339488 s ] [ CPU TIME: 12129.445654 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -295.3970146604913
.. >>>>> [ RES MEM : 3.057068 GB ] [ VIRT MEM : 13.080532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163.362949 s ] [ CPU TIME: 12132.449786 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.057068 GB ] [ VIRT MEM : 13.080532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163.365182 s ] [ CPU TIME: 12132.736168 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 93210
* Number of fragmented tasks 4787
* Number of threads for PT2 128
* Memory (Gb) 1.580459029972553
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.524055 0.199E-02 0.814582 0.139E-01 0.021319 0.326E-03 7.8376
4 -295.522561 0.208E-02 0.800584 0.180E-01 0.021187 0.258E-03 9.3603
5 -295.522094 0.167E-02 0.800346 0.137E-01 0.021054 0.246E-03 10.7008
6 -295.521098 0.176E-02 0.792587 0.147E-01 0.020924 0.238E-03 11.7100
7 -295.521178 0.142E-02 0.791508 0.115E-01 0.020972 0.203E-03 12.7225
8 -295.520971 0.124E-02 0.788907 0.100E-01 0.020962 0.173E-03 13.9595
10 -295.520935 0.972E-03 0.789187 0.778E-02 0.020959 0.137E-03 15.3556
12 -295.521471 0.111E-02 0.792904 0.781E-02 0.021039 0.175E-03 16.4854
14 -295.521667 0.107E-02 0.794499 0.777E-02 0.021059 0.163E-03 17.6366
17 -295.521188 0.920E-03 0.792472 0.688E-02 0.020965 0.134E-03 18.6537
19 -295.521441 0.839E-03 0.794614 0.631E-02 0.020995 0.121E-03 20.0007
21 -295.521503 0.736E-03 0.795467 0.539E-02 0.020995 0.110E-03 21.1149
23 -295.521716 0.702E-03 0.797316 0.519E-02 0.021022 0.104E-03 22.1977
27 -295.521678 0.650E-03 0.797098 0.464E-02 0.021015 0.991E-04 23.8661
28 -295.521750 0.623E-03 0.797605 0.447E-02 0.021024 0.946E-04 24.8969
30 -295.521809 0.578E-03 0.798522 0.412E-02 0.021024 0.875E-04 26.0162
33 -295.522192 0.563E-03 0.801330 0.399E-02 0.021080 0.866E-04 27.2805
36 -295.521854 0.543E-03 0.798772 0.390E-02 0.021034 0.814E-04 28.6986
40 -295.521905 0.493E-03 0.798922 0.354E-02 0.021044 0.737E-04 29.7807
42 -295.522034 0.498E-03 0.799959 0.353E-02 0.021063 0.749E-04 30.8627
45 -295.522210 0.484E-03 0.801633 0.350E-02 0.021081 0.721E-04 32.0772
49 -295.522554 0.487E-03 0.804285 0.353E-02 0.021127 0.718E-04 33.3403
53 -295.522486 0.451E-03 0.803567 0.325E-02 0.021122 0.667E-04 34.4136
58 -295.522279 0.394E-03 0.801823 0.281E-02 0.021098 0.590E-04 35.6654
63 -295.522404 0.387E-03 0.802886 0.278E-02 0.021111 0.576E-04 37.0275
69 -295.522370 0.363E-03 0.802719 0.260E-02 0.021106 0.541E-04 38.1491
74 -295.522408 0.340E-03 0.803058 0.245E-02 0.021109 0.503E-04 39.2061
78 -295.522365 0.305E-03 0.802675 0.223E-02 0.021105 0.449E-04 40.4757
84 -295.522466 0.280E-03 0.803663 0.205E-02 0.021115 0.410E-04 41.7642
89 -295.522440 0.266E-03 0.803458 0.196E-02 0.021112 0.388E-04 42.9496
94 -295.522442 0.256E-03 0.803752 0.189E-02 0.021108 0.373E-04 43.9606
98 -295.522416 0.252E-03 0.803591 0.185E-02 0.021104 0.371E-04 44.9685
104 -295.522397 0.242E-03 0.803389 0.175E-02 0.021103 0.361E-04 46.3093
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.111501861675133E-002
-------
.. >>>>> [ RES MEM : 4.191227 GB ] [ VIRT MEM : 14.297932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.828146 s ] [ CPU TIME: 18170.135521 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.191227 GB ] [ VIRT MEM : 14.297932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.831046 s ] [ CPU TIME: 18170.239718 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8968359680373987
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.39701466
# PT2 -0.12545043 0.00023704
# rPT2 -0.12285632 0.00023214
#
# E+PT2 -295.52246509 0.00023704
# E+rPT2 -295.51987098 0.00023214
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 5.769225031615689E-003
E = -295.397014660491
Variance = 0.803763379370561 +/- 1.713117225467536E-003
PT norm = 0.145310077478306 +/- 1.223156581712735E-004
PT2 = -0.125450430267143 +/- 2.370415898910074E-004
rPT2 = -0.122856316849677 +/- 2.321399505142082E-004
E+PT2 = -295.522465090758 +/- 2.370415898910074E-004
E+rPT2 = -295.519870977341 +/- 2.321399505142082E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.71047612647
Vee = 312.363229290265
Vecp = 0.000000000000000E+000
T = 295.092557792695
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1404 -295.56909179
-0.1627 -295.56566154
-0.1908 -295.56386825
-0.2242 -295.56298773
-0.2647 -295.56136783
-0.3129 -295.55817961
-0.3628 -295.55559607
=========== ===================
* Number of unique alpha determinants 23593
* Number of unique beta determinants 23594
.. >>>>> [ RES MEM : 4.207558 GB ] [ VIRT MEM : 14.297932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 229.509849 s ] [ CPU TIME: 18383.022980 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 163840
* Number of threads for diagonalization 128
* Memory(Gb) 0.3534790985286236
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.3970146605 0.005769 0.403E-02
1 -295.4172226056 0.005351 0.343E-03
2 -295.4176120609 0.005457 0.279E-04
3 -295.4176795170 0.005530 0.179E-05
4 -295.4176857913 0.005565 0.228E-06
5 -295.4176864821 0.005572 0.253E-07
6 -295.4176865625 0.005575 0.270E-08
7 -295.4176865711 0.005575 0.269E-09
8 -295.4176865719 0.005576 0.302E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.358906 GB ] [ VIRT MEM : 14.494720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 372.650287 s ] [ CPU TIME: 18813.214191 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.285679 GB ] [ VIRT MEM : 14.376549 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 372.661035 s ] [ CPU TIME: 18814.594339 s ] <<<<< ..
* Energy of state 1 -295.4176865719270
* S^2 of state 1 0.5575583878047275E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.201427 GB ] [ VIRT MEM : 14.297932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.598693 s ] [ CPU TIME: 18972.487058 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.201492 GB ] [ VIRT MEM : 14.295479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.708279 s ] [ CPU TIME: 18986.051655 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -295.4176865719270
.. >>>>> [ RES MEM : 4.222244 GB ] [ VIRT MEM : 14.315994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.775407 s ] [ CPU TIME: 18994.644684 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.222244 GB ] [ VIRT MEM : 14.315994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.777911 s ] [ CPU TIME: 18994.964890 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 184040
* Number of fragmented tasks 5481
* Number of threads for PT2 128
* Memory (Gb) 3.152422066032886
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.528700 0.171E-02 0.740694 0.222E-01 0.017831 0.237E-03 27.6676
4 -295.527304 0.195E-02 0.730749 0.186E-01 0.017633 0.271E-03 32.5958
5 -295.527805 0.158E-02 0.736141 0.153E-01 0.017673 0.209E-03 36.6607
6 -295.527950 0.129E-02 0.733380 0.127E-01 0.017769 0.195E-03 41.2623
7 -295.528390 0.118E-02 0.735814 0.110E-01 0.017851 0.180E-03 43.8878
8 -295.527631 0.129E-02 0.729542 0.115E-01 0.017757 0.184E-03 47.2885
9 -295.527501 0.115E-02 0.730060 0.101E-01 0.017717 0.167E-03 51.1084
11 -295.527882 0.959E-03 0.733642 0.848E-02 0.017764 0.141E-03 52.7069
12 -295.528234 0.955E-03 0.738226 0.907E-02 0.017773 0.129E-03 54.7752
13 -295.528196 0.866E-03 0.736024 0.824E-02 0.017804 0.122E-03 56.5685
14 -295.528301 0.811E-03 0.737002 0.754E-02 0.017817 0.115E-03 58.4860
15 -295.528012 0.806E-03 0.734523 0.746E-02 0.017782 0.111E-03 60.6430
18 -295.527738 0.747E-03 0.733096 0.638E-02 0.017732 0.110E-03 63.3624
19 -295.527351 0.794E-03 0.729852 0.663E-02 0.017686 0.112E-03 65.4518
20 -295.527340 0.754E-03 0.729503 0.632E-02 0.017688 0.107E-03 67.3511
22 -295.527494 0.699E-03 0.729925 0.575E-02 0.017722 0.100E-03 69.3401
23 -295.527262 0.708E-03 0.728083 0.580E-02 0.017693 0.100E-03 70.4909
24 -295.527130 0.675E-03 0.726780 0.551E-02 0.017682 0.952E-04 72.0692
26 -295.527286 0.667E-03 0.727605 0.508E-02 0.017711 0.101E-03 74.0119
27 -295.527484 0.671E-03 0.729827 0.520E-02 0.017726 0.989E-04 76.3528
28 -295.527299 0.673E-03 0.728545 0.517E-02 0.017699 0.993E-04 78.4438
29 -295.527414 0.654E-03 0.729299 0.500E-02 0.017716 0.961E-04 80.3985
30 -295.527437 0.636E-03 0.728895 0.481E-02 0.017730 0.943E-04 82.4339
32 -295.527398 0.600E-03 0.728265 0.450E-02 0.017731 0.897E-04 84.8653
34 -295.527302 0.577E-03 0.727420 0.429E-02 0.017721 0.859E-04 87.2514
36 -295.527191 0.551E-03 0.726462 0.411E-02 0.017706 0.818E-04 88.6654
37 -295.527102 0.533E-03 0.726314 0.386E-02 0.017685 0.812E-04 90.0571
40 -295.527382 0.516E-03 0.728774 0.375E-02 0.017718 0.782E-04 91.8822
41 -295.527375 0.492E-03 0.728585 0.356E-02 0.017718 0.750E-04 93.2618
42 -295.527321 0.483E-03 0.728358 0.349E-02 0.017708 0.739E-04 94.9470
43 -295.527417 0.482E-03 0.728993 0.346E-02 0.017723 0.737E-04 96.2523
45 -295.527365 0.460E-03 0.728315 0.329E-02 0.017721 0.702E-04 97.9312
47 -295.527364 0.459E-03 0.728099 0.333E-02 0.017725 0.690E-04 99.0688
49 -295.527408 0.436E-03 0.728310 0.313E-02 0.017732 0.659E-04 100.4974
50 -295.527404 0.427E-03 0.728185 0.307E-02 0.017734 0.645E-04 101.5749
52 -295.527440 0.415E-03 0.728509 0.299E-02 0.017737 0.625E-04 103.3928
54 -295.527266 0.411E-03 0.726962 0.300E-02 0.017717 0.613E-04 104.4465
55 -295.527290 0.404E-03 0.727200 0.296E-02 0.017719 0.602E-04 105.4824
58 -295.527235 0.378E-03 0.726812 0.279E-02 0.017712 0.556E-04 106.6389
61 -295.527150 0.376E-03 0.726020 0.278E-02 0.017703 0.551E-04 107.8825
63 -295.527135 0.371E-03 0.725848 0.274E-02 0.017702 0.544E-04 109.5430
65 -295.527254 0.357E-03 0.726547 0.259E-02 0.017722 0.536E-04 110.6547
69 -295.527255 0.340E-03 0.726498 0.245E-02 0.017723 0.515E-04 112.1094
71 -295.527141 0.334E-03 0.725730 0.242E-02 0.017706 0.502E-04 113.3919
74 -295.527187 0.323E-03 0.726258 0.236E-02 0.017709 0.484E-04 115.3162
77 -295.527153 0.304E-03 0.725987 0.221E-02 0.017704 0.457E-04 117.0940
80 -295.527248 0.304E-03 0.726716 0.224E-02 0.017717 0.451E-04 119.2946
84 -295.527252 0.292E-03 0.726895 0.215E-02 0.017714 0.434E-04 121.0145
86 -295.527323 0.290E-03 0.727526 0.215E-02 0.017722 0.429E-04 122.8892
89 -295.527271 0.284E-03 0.727144 0.210E-02 0.017715 0.419E-04 124.4174
92 -295.527184 0.282E-03 0.726544 0.211E-02 0.017702 0.413E-04 127.0459
97 -295.527107 0.279E-03 0.726088 0.208E-02 0.017689 0.409E-04 128.5556
100 -295.527173 0.282E-03 0.726736 0.211E-02 0.017695 0.411E-04 129.5777
103 -295.527179 0.278E-03 0.726620 0.209E-02 0.017699 0.403E-04 130.9615
105 -295.527162 0.274E-03 0.726439 0.207E-02 0.017697 0.396E-04 132.2179
110 -295.527211 0.262E-03 0.726798 0.196E-02 0.017704 0.380E-04 133.7835
113 -295.527176 0.256E-03 0.726521 0.192E-02 0.017699 0.372E-04 135.2929
115 -295.527158 0.254E-03 0.726340 0.190E-02 0.017698 0.368E-04 136.4145
120 -295.527181 0.244E-03 0.726637 0.185E-02 0.017698 0.349E-04 138.0328
122 -295.527194 0.241E-03 0.726806 0.182E-02 0.017699 0.345E-04 139.1775
124 -295.527185 0.238E-03 0.726803 0.180E-02 0.017697 0.341E-04 140.7324
126 -295.527183 0.236E-03 0.726656 0.180E-02 0.017699 0.339E-04 142.2002
129 -295.527198 0.231E-03 0.726851 0.176E-02 0.017700 0.332E-04 143.4932
134 -295.527109 0.227E-03 0.726062 0.172E-02 0.017690 0.325E-04 145.2439
137 -295.527081 0.223E-03 0.725826 0.170E-02 0.017686 0.320E-04 146.7993
141 -295.527145 0.222E-03 0.726452 0.170E-02 0.017693 0.317E-04 148.0893
143 -295.527140 0.220E-03 0.726404 0.168E-02 0.017692 0.313E-04 149.4971
146 -295.527176 0.218E-03 0.726706 0.167E-02 0.017697 0.309E-04 150.6006
148 -295.527200 0.220E-03 0.726873 0.169E-02 0.017700 0.311E-04 151.6322
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.770003309421182E-002
-------
.. >>>>> [ RES MEM : 4.396191 GB ] [ VIRT MEM : 14.433487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 529.347175 s ] [ CPU TIME: 38406.469022 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.396191 GB ] [ VIRT MEM : 14.433487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 529.350331 s ] [ CPU TIME: 38406.472078 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9100495764265774
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.41768657
# PT2 -0.10951301 0.00021980
# rPT2 -0.10760834 0.00021598
#
# E+PT2 -295.52719958 0.00021980
# E+rPT2 -295.52529491 0.00021598
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 5.575583878047275E-003
E = -295.417686571927
Variance = 0.726873178998279 +/- 1.685595328969371E-003
PT norm = 0.133041471332107 +/- 1.169171531040960E-004
PT2 = -0.109513008120734 +/- 2.197981035981462E-004
rPT2 = -0.107608336994714 +/- 2.159753330555299E-004
E+PT2 = -295.527199580048 +/- 2.197981035981462E-004
E+rPT2 = -295.525294908922 +/- 2.159753330555299E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.73438660183
Vee = 312.331556789489
Vecp = 0.000000000000000E+000
T = 295.127468857396
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1229 -295.56357278
-0.1404 -295.56634933
-0.1627 -295.56540369
-0.1908 -295.56425624
-0.2242 -295.56348316
-0.2647 -295.56209199
-0.3129 -295.55936255
=========== ===================
* Number of unique alpha determinants 41066
* Number of unique beta determinants 41069
.. >>>>> [ RES MEM : 4.506653 GB ] [ VIRT MEM : 14.529621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 569.597079 s ] [ CPU TIME: 38646.999825 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 327680
* Number of threads for diagonalization 128
* Memory(Gb) 0.6746964082121849
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.4176865719 0.005576 0.331E-02
1 -295.4352323119 0.005197 0.316E-03
2 -295.4355874510 0.005256 0.217E-04
3 -295.4356434823 0.005319 0.266E-05
4 -295.4356529281 0.005354 0.464E-06
5 -295.4356545020 0.005366 0.698E-07
6 -295.4356547326 0.005372 0.970E-08
7 -295.4356547644 0.005375 0.135E-08
8 -295.4356547687 0.005375 0.196E-09
9 -295.4356547693 0.005376 0.303E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.820129 GB ] [ VIRT MEM : 14.921722 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 962.239806 s ] [ CPU TIME: 39403.960916 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.502712 GB ] [ VIRT MEM : 14.529621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 962.276668 s ] [ CPU TIME: 39408.678679 s ] <<<<< ..
* Energy of state 1 -295.4356547692907
* S^2 of state 1 0.5375839308875142E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.495304 GB ] [ VIRT MEM : 14.529621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 967.433856 s ] [ CPU TIME: 39568.809126 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.500011 GB ] [ VIRT MEM : 14.527550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 967.672763 s ] [ CPU TIME: 39597.023973 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -295.4356547692907
.. >>>>> [ RES MEM : 4.543114 GB ] [ VIRT MEM : 14.567596 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 967.779677 s ] [ CPU TIME: 39610.709228 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.544155 GB ] [ VIRT MEM : 14.567596 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 967.796100 s ] [ CPU TIME: 39612.811032 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 360924
* Number of fragmented tasks 6225
* Number of threads for PT2 128
* Memory (Gb) 6.296348138153553
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.532319 0.624E-03 0.669753 0.622E-02 0.014918 0.140E-03 62.8776
4 -295.532644 0.569E-03 0.670517 0.491E-02 0.015004 0.120E-03 73.6081
5 -295.532815 0.467E-03 0.669552 0.392E-02 0.015076 0.122E-03 82.5267
6 -295.532684 0.400E-03 0.669241 0.332E-02 0.015045 0.104E-03 91.5839
7 -295.532229 0.582E-03 0.665441 0.484E-02 0.014982 0.109E-03 96.5669
8 -295.532263 0.503E-03 0.663851 0.416E-02 0.015021 0.993E-04 104.7347
9 -295.532862 0.767E-03 0.667064 0.525E-02 0.015134 0.142E-03 112.5219
10 -295.532403 0.819E-03 0.661559 0.698E-02 0.015112 0.131E-03 113.8274
11 -295.532667 0.784E-03 0.663479 0.659E-02 0.015147 0.123E-03 116.4866
12 -295.532890 0.750E-03 0.665704 0.635E-02 0.015162 0.114E-03 120.9617
13 -295.532875 0.690E-03 0.666098 0.579E-02 0.015153 0.105E-03 123.5341
14 -295.532831 0.641E-03 0.666260 0.540E-02 0.015138 0.974E-04 126.9520
15 -295.532696 0.610E-03 0.665812 0.504E-02 0.015109 0.928E-04 129.9808
17 -295.532555 0.544E-03 0.665332 0.453E-02 0.015082 0.881E-04 131.8712
18 -295.531996 0.759E-03 0.660665 0.613E-02 0.015012 0.110E-03 135.0400
19 -295.532061 0.715E-03 0.662063 0.583E-02 0.015004 0.104E-03 139.9110
20 -295.531813 0.719E-03 0.660584 0.567E-02 0.014963 0.108E-03 143.6179
22 -295.531447 0.728E-03 0.657714 0.575E-02 0.014915 0.107E-03 146.6782
23 -295.531500 0.700E-03 0.657901 0.554E-02 0.014925 0.103E-03 148.3290
24 -295.531656 0.688E-03 0.659135 0.544E-02 0.014944 0.100E-03 151.8844
26 -295.531342 0.678E-03 0.656751 0.527E-02 0.014900 0.987E-04 154.0207
27 -295.531442 0.647E-03 0.656717 0.498E-02 0.014927 0.949E-04 159.0725
28 -295.531420 0.624E-03 0.656536 0.480E-02 0.014926 0.914E-04 162.7360
29 -295.531326 0.623E-03 0.655928 0.490E-02 0.014910 0.892E-04 165.9892
30 -295.531432 0.601E-03 0.656266 0.469E-02 0.014934 0.876E-04 169.2508
31 -295.531577 0.600E-03 0.657671 0.472E-02 0.014948 0.864E-04 170.7187
32 -295.531637 0.592E-03 0.658752 0.470E-02 0.014946 0.851E-04 174.6794
34 -295.531891 0.581E-03 0.660082 0.445E-02 0.014991 0.863E-04 179.1405
35 -295.531851 0.565E-03 0.659490 0.436E-02 0.014991 0.837E-04 180.5165
37 -295.531723 0.563E-03 0.658234 0.440E-02 0.014978 0.817E-04 183.2493
39 -295.531839 0.568E-03 0.659337 0.453E-02 0.014989 0.806E-04 184.7471
40 -295.531858 0.550E-03 0.659457 0.440E-02 0.014992 0.776E-04 186.9095
41 -295.531868 0.533E-03 0.659222 0.425E-02 0.014999 0.754E-04 189.7924
42 -295.531741 0.535E-03 0.658037 0.432E-02 0.014985 0.750E-04 192.4933
43 -295.531864 0.537E-03 0.659188 0.437E-02 0.014998 0.743E-04 194.3008
44 -295.531923 0.517E-03 0.659653 0.423E-02 0.015006 0.716E-04 195.6549
45 -295.531823 0.515E-03 0.658852 0.421E-02 0.014992 0.712E-04 197.2005
47 -295.531984 0.517E-03 0.660601 0.431E-02 0.015005 0.699E-04 200.1009
48 -295.531932 0.509E-03 0.660125 0.425E-02 0.015000 0.686E-04 201.5145
50 -295.531911 0.504E-03 0.659845 0.423E-02 0.015000 0.675E-04 204.9296
52 -295.531941 0.485E-03 0.660359 0.409E-02 0.014999 0.648E-04 207.0757
53 -295.531894 0.478E-03 0.660079 0.402E-02 0.014991 0.640E-04 208.0758
54 -295.531862 0.470E-03 0.659992 0.394E-02 0.014984 0.632E-04 209.8961
55 -295.531774 0.479E-03 0.659445 0.400E-02 0.014969 0.643E-04 212.7016
58 -295.531710 0.452E-03 0.658761 0.375E-02 0.014964 0.606E-04 214.4604
60 -295.531602 0.458E-03 0.657803 0.380E-02 0.014951 0.610E-04 216.9049
62 -295.531884 0.496E-03 0.659777 0.398E-02 0.014993 0.677E-04 218.1797
63 -295.531908 0.483E-03 0.659766 0.387E-02 0.015000 0.663E-04 219.9748
67 -295.532027 0.459E-03 0.660940 0.371E-02 0.015011 0.626E-04 222.4596
69 -295.531970 0.450E-03 0.660586 0.366E-02 0.015002 0.611E-04 225.2536
71 -295.531905 0.440E-03 0.660149 0.357E-02 0.014993 0.597E-04 227.6549
74 -295.531809 0.427E-03 0.659331 0.346E-02 0.014981 0.579E-04 230.2581
75 -295.531822 0.421E-03 0.659403 0.342E-02 0.014983 0.572E-04 231.7315
77 -295.531731 0.411E-03 0.658705 0.334E-02 0.014970 0.559E-04 234.0223
79 -295.531662 0.404E-03 0.658074 0.329E-02 0.014963 0.547E-04 237.0724
81 -295.531644 0.404E-03 0.658106 0.328E-02 0.014958 0.548E-04 238.3972
82 -295.531617 0.398E-03 0.657884 0.322E-02 0.014954 0.543E-04 239.9137
84 -295.531610 0.396E-03 0.657857 0.320E-02 0.014953 0.538E-04 241.0497
86 -295.531556 0.389E-03 0.657256 0.315E-02 0.014950 0.528E-04 243.1852
87 -295.531520 0.386E-03 0.656829 0.314E-02 0.014948 0.522E-04 245.2224
89 -295.531565 0.379E-03 0.657258 0.308E-02 0.014952 0.514E-04 247.3190
91 -295.531572 0.377E-03 0.657326 0.306E-02 0.014953 0.510E-04 248.9089
92 -295.531576 0.373E-03 0.657392 0.303E-02 0.014953 0.505E-04 250.0546
94 -295.531518 0.357E-03 0.656949 0.290E-02 0.014945 0.484E-04 251.5485
96 -295.531556 0.350E-03 0.657425 0.286E-02 0.014947 0.474E-04 253.3327
97 -295.531541 0.347E-03 0.657303 0.283E-02 0.014945 0.470E-04 254.4473
100 -295.531588 0.339E-03 0.657694 0.276E-02 0.014951 0.460E-04 256.2366
103 -295.531706 0.337E-03 0.658562 0.274E-02 0.014969 0.455E-04 258.6629
104 -295.531743 0.336E-03 0.658842 0.273E-02 0.014975 0.454E-04 261.0182
106 -295.531809 0.333E-03 0.659484 0.272E-02 0.014981 0.449E-04 262.3296
107 -295.531803 0.329E-03 0.659314 0.268E-02 0.014983 0.445E-04 263.3398
109 -295.531758 0.324E-03 0.659079 0.264E-02 0.014975 0.440E-04 264.7076
111 -295.531762 0.319E-03 0.659128 0.259E-02 0.014975 0.432E-04 266.2560
113 -295.531792 0.315E-03 0.659386 0.256E-02 0.014979 0.428E-04 267.6008
114 -295.531828 0.314E-03 0.659700 0.256E-02 0.014983 0.426E-04 269.2420
115 -295.531809 0.312E-03 0.659491 0.254E-02 0.014982 0.423E-04 271.8319
120 -295.531740 0.302E-03 0.658984 0.245E-02 0.014971 0.409E-04 273.9657
122 -295.531708 0.299E-03 0.658679 0.243E-02 0.014968 0.404E-04 275.3779
123 -295.531744 0.298E-03 0.659014 0.243E-02 0.014972 0.403E-04 276.7900
124 -295.531721 0.297E-03 0.658825 0.242E-02 0.014969 0.400E-04 278.5818
125 -295.531690 0.296E-03 0.658544 0.241E-02 0.014966 0.399E-04 280.3148
126 -295.531675 0.292E-03 0.658479 0.238E-02 0.014963 0.393E-04 281.7930
128 -295.531648 0.288E-03 0.658239 0.235E-02 0.014960 0.388E-04 283.6001
131 -295.531689 0.286E-03 0.658590 0.234E-02 0.014966 0.385E-04 284.8635
134 -295.531732 0.293E-03 0.658704 0.237E-02 0.014976 0.397E-04 286.3771
135 -295.531726 0.291E-03 0.658691 0.235E-02 0.014974 0.394E-04 287.7988
137 -295.531715 0.288E-03 0.658649 0.232E-02 0.014972 0.390E-04 289.7240
138 -295.531689 0.287E-03 0.658419 0.231E-02 0.014969 0.388E-04 290.9264
141 -295.531664 0.284E-03 0.658221 0.229E-02 0.014965 0.384E-04 292.7362
143 -295.531712 0.283E-03 0.658616 0.228E-02 0.014972 0.383E-04 295.1725
145 -295.531708 0.284E-03 0.658585 0.228E-02 0.014971 0.384E-04 296.2745
146 -295.531703 0.282E-03 0.658496 0.226E-02 0.014971 0.381E-04 297.5174
147 -295.531739 0.282E-03 0.658742 0.226E-02 0.014977 0.382E-04 298.7752
149 -295.531748 0.279E-03 0.658735 0.223E-02 0.014979 0.379E-04 300.6904
152 -295.531761 0.275E-03 0.658854 0.221E-02 0.014980 0.373E-04 303.1009
153 -295.531754 0.273E-03 0.658687 0.220E-02 0.014981 0.369E-04 304.5580
154 -295.531769 0.272E-03 0.658792 0.219E-02 0.014984 0.368E-04 305.7860
155 -295.531747 0.271E-03 0.658635 0.218E-02 0.014980 0.367E-04 307.7145
158 -295.531714 0.270E-03 0.658369 0.216E-02 0.014976 0.366E-04 309.1353
160 -295.531748 0.268E-03 0.658670 0.215E-02 0.014980 0.363E-04 311.0319
162 -295.531757 0.265E-03 0.658734 0.213E-02 0.014981 0.358E-04 312.3355
163 -295.531748 0.264E-03 0.658631 0.212E-02 0.014980 0.356E-04 313.6361
167 -295.531685 0.264E-03 0.658151 0.213E-02 0.014972 0.356E-04 316.2345
169 -295.531733 0.264E-03 0.658518 0.213E-02 0.014978 0.354E-04 317.7935
170 -295.531717 0.263E-03 0.658416 0.212E-02 0.014976 0.353E-04 318.8311
171 -295.531768 0.262E-03 0.658786 0.211E-02 0.014983 0.352E-04 320.1099
172 -295.531788 0.261E-03 0.658959 0.211E-02 0.014986 0.351E-04 321.2116
174 -295.531789 0.259E-03 0.658971 0.209E-02 0.014986 0.347E-04 322.7933
175 -295.531783 0.257E-03 0.658882 0.208E-02 0.014985 0.345E-04 324.2866
177 -295.531812 0.255E-03 0.659136 0.206E-02 0.014989 0.342E-04 325.5442
181 -295.531751 0.259E-03 0.658618 0.209E-02 0.014981 0.347E-04 327.6366
182 -295.531764 0.258E-03 0.658705 0.208E-02 0.014983 0.346E-04 329.4027
186 -295.531749 0.253E-03 0.658536 0.204E-02 0.014982 0.339E-04 330.7416
188 -295.531783 0.252E-03 0.658762 0.203E-02 0.014987 0.338E-04 332.6684
191 -295.531758 0.249E-03 0.658559 0.200E-02 0.014984 0.333E-04 335.0398
193 -295.531745 0.247E-03 0.658496 0.198E-02 0.014982 0.331E-04 336.2984
195 -295.531729 0.245E-03 0.658398 0.197E-02 0.014979 0.328E-04 337.5900
198 -295.531733 0.242E-03 0.658503 0.195E-02 0.014979 0.325E-04 339.7062
201 -295.531741 0.239E-03 0.658552 0.192E-02 0.014980 0.321E-04 340.9407
205 -295.531722 0.236E-03 0.658413 0.190E-02 0.014977 0.317E-04 342.9770
208 -295.531669 0.237E-03 0.657951 0.190E-02 0.014971 0.321E-04 344.5876
212 -295.531763 0.243E-03 0.658613 0.192E-02 0.014985 0.330E-04 346.1246
215 -295.531770 0.240E-03 0.658685 0.190E-02 0.014986 0.327E-04 348.3213
217 -295.531757 0.238E-03 0.658645 0.189E-02 0.014983 0.324E-04 349.6487
220 -295.531754 0.235E-03 0.658614 0.186E-02 0.014983 0.320E-04 351.2336
223 -295.531752 0.230E-03 0.658640 0.181E-02 0.014982 0.315E-04 352.7433
224 -295.531792 0.232E-03 0.658916 0.183E-02 0.014988 0.319E-04 354.0683
227 -295.531846 0.238E-03 0.659266 0.185E-02 0.014996 0.328E-04 355.3540
228 -295.531826 0.237E-03 0.659114 0.185E-02 0.014993 0.328E-04 356.5554
231 -295.531865 0.236E-03 0.659371 0.184E-02 0.014999 0.326E-04 358.3111
232 -295.531865 0.235E-03 0.659396 0.184E-02 0.014999 0.325E-04 360.1151
236 -295.531816 0.222E-03 0.659019 0.173E-02 0.014992 0.307E-04 361.1430
241 -295.531803 0.218E-03 0.658882 0.170E-02 0.014991 0.301E-04 362.4542
242 -295.531835 0.219E-03 0.659140 0.171E-02 0.014995 0.302E-04 363.6546
245 -295.531859 0.218E-03 0.659334 0.170E-02 0.014998 0.301E-04 364.9227
247 -295.531894 0.217E-03 0.659573 0.169E-02 0.015003 0.300E-04 366.1651
250 -295.531897 0.215E-03 0.659572 0.167E-02 0.015004 0.298E-04 367.3529
251 -295.531896 0.214E-03 0.659569 0.167E-02 0.015004 0.297E-04 368.6038
254 -295.531851 0.213E-03 0.659229 0.166E-02 0.014998 0.295E-04 370.3461
257 -295.531854 0.211E-03 0.659283 0.164E-02 0.014998 0.292E-04 371.5924
259 -295.531875 0.211E-03 0.659473 0.165E-02 0.015000 0.291E-04 373.4804
263 -295.531837 0.210E-03 0.659135 0.164E-02 0.014996 0.289E-04 376.2324
266 -295.531807 0.210E-03 0.658869 0.164E-02 0.014993 0.289E-04 377.2916
268 -295.531793 0.208E-03 0.658737 0.163E-02 0.014991 0.287E-04 378.3975
270 -295.531796 0.207E-03 0.658750 0.162E-02 0.014992 0.285E-04 379.6317
272 -295.531813 0.206E-03 0.658845 0.161E-02 0.014994 0.284E-04 380.8148
275 -295.531813 0.205E-03 0.658847 0.160E-02 0.014994 0.283E-04 382.1006
278 -295.531850 0.204E-03 0.659126 0.159E-02 0.015000 0.281E-04 383.1046
280 -295.531890 0.205E-03 0.659406 0.159E-02 0.015005 0.283E-04 384.4427
284 -295.531907 0.199E-03 0.659506 0.155E-02 0.015008 0.276E-04 386.6528
287 -295.531867 0.199E-03 0.659197 0.154E-02 0.015003 0.275E-04 387.8324
291 -295.531882 0.196E-03 0.659351 0.152E-02 0.015004 0.272E-04 389.1358
293 -295.531884 0.195E-03 0.659364 0.152E-02 0.015004 0.271E-04 390.4968
296 -295.531870 0.194E-03 0.659270 0.151E-02 0.015002 0.269E-04 391.8499
299 -295.531903 0.193E-03 0.659519 0.150E-02 0.015007 0.268E-04 393.7580
302 -295.531929 0.190E-03 0.659739 0.147E-02 0.015010 0.263E-04 395.0756
305 -295.531930 0.188E-03 0.659780 0.146E-02 0.015009 0.261E-04 396.4786
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.501062875202707E-002
-------
.. >>>>> [ RES MEM : 7.789509 GB ] [ VIRT MEM : 18.188568 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1366.232483 s ] [ CPU TIME: 90407.875507 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.789509 GB ] [ VIRT MEM : 18.188568 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1366.239362 s ] [ CPU TIME: 90407.882301 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9210496248963013
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.43565477
# PT2 -0.09628502 0.00018805
# rPT2 -0.09486110 0.00018527
#
# E+PT2 -295.53193979 0.00018805
# E+rPT2 -295.53051587 0.00018527
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 5.375839308875142E-003
E = -295.435654769291
Variance = 0.659867087978767 +/- 1.457928354070509E-003
PT norm = 0.122517871153669 +/- 1.064032138359761E-004
PT2 = -9.628502131603255E-002 +/- 1.880489967481747E-004
rPT2 = -9.486109661178289E-002 +/- 1.852680074684382E-004
E+PT2 = -295.531939790607 +/- 1.880489967481747E-004
E+rPT2 = -295.530515865903 +/- 1.852680074684382E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.73749739820
Vee = 312.293061599561
Vecp = 0.000000000000000E+000
T = 295.151106646327
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1076 -295.56936864
-0.1229 -295.56637512
-0.1404 -295.56693468
-0.1627 -295.56607622
-0.1908 -295.56501446
-0.2242 -295.56420559
-0.2647 -295.56291154
=========== ===================
* Number of unique alpha determinants 71080
* Number of unique beta determinants 71080
.. >>>>> [ RES MEM : 4.771488 GB ] [ VIRT MEM : 14.737118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1468.668412 s ] [ CPU TIME: 90688.697376 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 655360
* Number of threads for diagonalization 128
* Memory(Gb) 1.291206542402506
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.4356547693 0.005376 0.284E-02
1 -295.4515119400 0.005158 0.254E-03
2 -295.4518264421 0.005200 0.171E-04
3 -295.4518750677 0.005270 0.314E-05
4 -295.4518861359 0.005308 0.607E-06
5 -295.4518884028 0.005323 0.110E-06
6 -295.4518887920 0.005331 0.185E-07
7 -295.4518888557 0.005335 0.298E-08
8 -295.4518888657 0.005337 0.492E-09
9 -295.4518888674 0.005338 0.893E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.401157 GB ] [ VIRT MEM : 15.514328 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2506.604453 s ] [ CPU TIME: 92406.652652 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.766357 GB ] [ VIRT MEM : 14.731602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2506.663248 s ] [ CPU TIME: 92414.174883 s ] <<<<< ..
* Energy of state 1 -295.4518888673538
* S^2 of state 1 0.5338213522090567E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.755413 GB ] [ VIRT MEM : 14.731602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2512.362084 s ] [ CPU TIME: 92579.755040 s ] <<<<< ..
* Number of generators 655358
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.751869 GB ] [ VIRT MEM : 14.714096 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2512.774496 s ] [ CPU TIME: 92631.526316 s ] <<<<< ..
* Number of selectors 655358
* pt2_n_tasks_max 66
* PT2 Energy denominator -295.4518888673538
.. >>>>> [ RES MEM : 4.826530 GB ] [ VIRT MEM : 14.789295 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2512.989239 s ] [ CPU TIME: 92659.004496 s ] <<<<< ..
* Number of generators 655358
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.826530 GB ] [ VIRT MEM : 14.789295 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2512.997625 s ] [ CPU TIME: 92660.079772 s ] <<<<< ..
* Number of selectors 655358
* pt2_n_tasks_max 66
* Number of tasks 722483
* Number of fragmented tasks 7029
* Number of threads for PT2 128
* Memory (Gb) 12.58426653094590
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.536016 0.350E-03 0.600195 0.288E-02 0.012591 0.111E-03 138.9277
4 -295.535695 0.437E-03 0.593476 0.750E-02 0.012608 0.679E-04 161.7743
5 -295.534429 0.138E-02 0.582987 0.125E-01 0.012454 0.174E-03 182.1139
6 -295.534775 0.118E-02 0.587572 0.111E-01 0.012466 0.141E-03 201.3368
7 -295.535141 0.106E-02 0.589842 0.962E-02 0.012524 0.133E-03 211.5980
8 -295.535451 0.969E-03 0.590395 0.819E-02 0.012597 0.136E-03 230.0547
9 -295.535467 0.859E-03 0.590562 0.728E-02 0.012597 0.121E-03 243.1428
10 -295.535594 0.772E-03 0.591276 0.653E-02 0.012619 0.111E-03 248.6508
11 -295.535440 0.711E-03 0.589122 0.624E-02 0.012613 0.101E-03 252.8121
12 -295.535637 0.687E-03 0.591107 0.598E-02 0.012629 0.955E-04 261.0873
13 -295.536001 0.728E-03 0.594233 0.645E-02 0.012673 0.963E-04 265.1894
14 -295.536815 0.106E-02 0.600428 0.828E-02 0.012786 0.150E-03 272.8872
15 -295.537180 0.106E-02 0.603678 0.841E-02 0.012832 0.150E-03 277.8990
17 -295.537079 0.933E-03 0.602701 0.731E-02 0.012826 0.133E-03 282.4445
18 -295.537279 0.889E-03 0.604388 0.694E-02 0.012849 0.126E-03 287.8615
19 -295.536999 0.886E-03 0.602076 0.696E-02 0.012814 0.124E-03 297.4442
20 -295.536746 0.873E-03 0.599322 0.700E-02 0.012795 0.121E-03 306.4744
21 -295.537168 0.933E-03 0.602573 0.742E-02 0.012856 0.130E-03 308.1419
22 -295.537124 0.898E-03 0.602699 0.712E-02 0.012839 0.126E-03 313.0156
23 -295.536963 0.873E-03 0.601236 0.696E-02 0.012821 0.122E-03 315.9222
24 -295.536963 0.843E-03 0.601172 0.673E-02 0.012820 0.118E-03 321.5177
25 -295.537377 0.911E-03 0.604360 0.721E-02 0.012874 0.125E-03 325.0360
26 -295.537350 0.875E-03 0.604036 0.693E-02 0.012873 0.120E-03 327.2696
27 -295.537043 0.911E-03 0.601525 0.744E-02 0.012833 0.121E-03 337.8212
28 -295.537122 0.882E-03 0.602191 0.720E-02 0.012842 0.117E-03 345.6947
29 -295.537123 0.863E-03 0.602333 0.695E-02 0.012840 0.116E-03 354.1836
30 -295.536869 0.854E-03 0.600274 0.682E-02 0.012808 0.115E-03 359.9340
31 -295.536680 0.847E-03 0.598812 0.676E-02 0.012783 0.114E-03 363.9228
32 -295.536503 0.839E-03 0.597661 0.664E-02 0.012755 0.114E-03 369.3121
33 -295.536486 0.805E-03 0.597538 0.631E-02 0.012753 0.110E-03 373.9346
34 -295.536437 0.782E-03 0.597160 0.613E-02 0.012747 0.107E-03 377.3590
35 -295.536268 0.778E-03 0.595735 0.613E-02 0.012726 0.106E-03 380.3352
36 -295.536298 0.752E-03 0.595834 0.591E-02 0.012731 0.103E-03 383.1783
37 -295.536421 0.742E-03 0.596740 0.582E-02 0.012748 0.102E-03 384.9346
38 -295.536563 0.740E-03 0.597809 0.582E-02 0.012767 0.101E-03 386.6827
39 -295.536670 0.729E-03 0.599084 0.581E-02 0.012774 0.985E-04 389.4818
40 -295.536792 0.733E-03 0.600017 0.583E-02 0.012791 0.987E-04 393.0839
41 -295.536667 0.726E-03 0.599015 0.578E-02 0.012774 0.977E-04 397.8390
42 -295.536775 0.717E-03 0.599750 0.568E-02 0.012790 0.966E-04 401.9050
43 -295.536925 0.727E-03 0.601234 0.588E-02 0.012805 0.964E-04 407.1731
44 -295.537105 0.733E-03 0.602758 0.594E-02 0.012826 0.965E-04 408.3112
45 -295.537179 0.719E-03 0.603054 0.576E-02 0.012842 0.957E-04 410.4157
46 -295.537070 0.711E-03 0.602180 0.570E-02 0.012828 0.947E-04 413.2948
47 -295.537068 0.696E-03 0.602303 0.558E-02 0.012824 0.927E-04 415.4222
48 -295.536907 0.687E-03 0.601120 0.548E-02 0.012802 0.918E-04 418.5669
49 -295.536781 0.683E-03 0.600039 0.544E-02 0.012787 0.914E-04 420.2863
50 -295.536677 0.677E-03 0.598972 0.544E-02 0.012779 0.900E-04 424.3789
51 -295.536745 0.664E-03 0.599447 0.533E-02 0.012788 0.883E-04 428.4600
52 -295.536814 0.655E-03 0.599860 0.524E-02 0.012798 0.873E-04 429.8755
53 -295.536772 0.644E-03 0.599414 0.516E-02 0.012794 0.857E-04 431.8680
54 -295.536717 0.634E-03 0.599057 0.508E-02 0.012786 0.847E-04 434.7506
55 -295.536744 0.623E-03 0.599201 0.499E-02 0.012790 0.832E-04 436.7870
56 -295.536726 0.612E-03 0.599005 0.490E-02 0.012788 0.817E-04 438.0878
58 -295.536777 0.597E-03 0.599365 0.478E-02 0.012795 0.798E-04 441.5016
60 -295.536818 0.569E-03 0.600000 0.459E-02 0.012795 0.758E-04 444.2301
61 -295.536926 0.570E-03 0.600688 0.457E-02 0.012813 0.766E-04 445.7864
62 -295.536934 0.561E-03 0.600875 0.450E-02 0.012813 0.753E-04 448.1060
63 -295.536798 0.554E-03 0.599724 0.442E-02 0.012796 0.748E-04 451.5432
65 -295.536802 0.548E-03 0.599770 0.439E-02 0.012796 0.736E-04 453.2424
67 -295.536822 0.540E-03 0.600046 0.432E-02 0.012796 0.726E-04 454.9534
68 -295.536785 0.533E-03 0.599710 0.427E-02 0.012792 0.717E-04 457.5839
69 -295.536782 0.526E-03 0.599585 0.421E-02 0.012793 0.706E-04 460.5519
71 -295.536718 0.529E-03 0.599162 0.424E-02 0.012783 0.711E-04 464.5296
73 -295.536742 0.516E-03 0.599441 0.413E-02 0.012784 0.693E-04 466.8405
74 -295.536803 0.512E-03 0.599942 0.410E-02 0.012792 0.688E-04 469.8134
75 -295.536744 0.509E-03 0.599412 0.408E-02 0.012786 0.682E-04 471.1339
76 -295.536732 0.502E-03 0.599333 0.403E-02 0.012784 0.673E-04 473.0368
77 -295.536647 0.501E-03 0.598715 0.402E-02 0.012772 0.672E-04 477.3837
78 -295.536639 0.495E-03 0.598774 0.396E-02 0.012769 0.664E-04 479.0232
80 -295.536638 0.483E-03 0.598895 0.388E-02 0.012766 0.648E-04 483.2711
81 -295.536641 0.477E-03 0.598828 0.383E-02 0.012768 0.640E-04 484.3662
82 -295.536646 0.471E-03 0.598878 0.378E-02 0.012769 0.632E-04 486.6637
84 -295.536612 0.454E-03 0.598622 0.362E-02 0.012765 0.614E-04 490.4733
85 -295.536585 0.449E-03 0.598349 0.359E-02 0.012762 0.607E-04 492.3046
86 -295.536653 0.449E-03 0.598788 0.357E-02 0.012773 0.609E-04 495.9473
87 -295.536619 0.446E-03 0.598542 0.354E-02 0.012768 0.604E-04 497.9227
89 -295.536625 0.436E-03 0.598619 0.347E-02 0.012768 0.591E-04 501.7033
91 -295.536541 0.433E-03 0.597954 0.344E-02 0.012757 0.587E-04 505.5144
92 -295.536567 0.429E-03 0.598246 0.343E-02 0.012759 0.578E-04 507.6557
93 -295.536557 0.425E-03 0.598225 0.340E-02 0.012757 0.572E-04 509.1497
95 -295.536555 0.416E-03 0.598188 0.332E-02 0.012757 0.560E-04 511.4354
96 -295.536539 0.412E-03 0.598226 0.329E-02 0.012752 0.556E-04 513.5460
97 -295.536500 0.409E-03 0.597981 0.326E-02 0.012746 0.554E-04 516.1425
98 -295.536519 0.406E-03 0.598105 0.323E-02 0.012749 0.549E-04 517.2104
100 -295.536478 0.405E-03 0.597730 0.325E-02 0.012745 0.545E-04 518.9234
101 -295.536514 0.403E-03 0.597961 0.322E-02 0.012750 0.543E-04 520.5159
103 -295.536496 0.396E-03 0.597803 0.317E-02 0.012749 0.532E-04 523.7009
104 -295.536501 0.392E-03 0.597825 0.314E-02 0.012750 0.527E-04 527.0657
105 -295.536505 0.388E-03 0.597926 0.311E-02 0.012749 0.522E-04 529.9105
107 -295.536493 0.377E-03 0.597997 0.303E-02 0.012745 0.508E-04 531.0598
109 -295.536488 0.370E-03 0.597954 0.297E-02 0.012744 0.499E-04 533.4222
110 -295.536506 0.367E-03 0.598070 0.295E-02 0.012747 0.495E-04 534.9474
111 -295.536443 0.369E-03 0.597601 0.296E-02 0.012737 0.499E-04 537.9574
113 -295.536335 0.373E-03 0.596756 0.299E-02 0.012723 0.504E-04 541.2850
114 -295.536318 0.370E-03 0.596581 0.297E-02 0.012722 0.499E-04 544.8519
116 -295.536396 0.374E-03 0.597184 0.299E-02 0.012732 0.504E-04 546.7329
118 -295.536427 0.368E-03 0.597380 0.294E-02 0.012736 0.497E-04 548.1134
120 -295.536480 0.364E-03 0.597806 0.291E-02 0.012743 0.491E-04 551.3428
122 -295.536427 0.360E-03 0.597359 0.288E-02 0.012737 0.486E-04 553.2808
123 -295.536425 0.357E-03 0.597351 0.286E-02 0.012737 0.482E-04 557.5191
124 -295.536413 0.355E-03 0.597304 0.284E-02 0.012734 0.478E-04 559.7542
125 -295.536439 0.353E-03 0.597493 0.282E-02 0.012738 0.476E-04 563.0960
126 -295.536377 0.356E-03 0.597003 0.284E-02 0.012729 0.479E-04 565.8074
128 -295.536404 0.352E-03 0.597232 0.282E-02 0.012732 0.473E-04 569.0368
131 -295.536391 0.344E-03 0.597170 0.275E-02 0.012730 0.463E-04 572.4356
134 -295.536307 0.342E-03 0.596569 0.273E-02 0.012717 0.461E-04 575.6480
135 -295.536421 0.351E-03 0.597393 0.281E-02 0.012734 0.472E-04 576.7127
136 -295.536396 0.349E-03 0.597186 0.279E-02 0.012731 0.469E-04 578.2783
137 -295.536387 0.346E-03 0.597087 0.278E-02 0.012730 0.466E-04 581.0403
138 -295.536371 0.344E-03 0.596985 0.276E-02 0.012728 0.463E-04 583.0309
139 -295.536378 0.342E-03 0.597108 0.274E-02 0.012728 0.460E-04 584.7248
141 -295.536410 0.338E-03 0.597518 0.272E-02 0.012730 0.453E-04 585.8910
142 -295.536425 0.336E-03 0.597600 0.270E-02 0.012732 0.451E-04 587.9644
143 -295.536383 0.336E-03 0.597275 0.270E-02 0.012727 0.451E-04 590.5370
144 -295.536400 0.334E-03 0.597368 0.268E-02 0.012730 0.449E-04 592.3999
146 -295.536421 0.329E-03 0.597504 0.264E-02 0.012733 0.442E-04 594.6731
147 -295.536467 0.330E-03 0.597784 0.264E-02 0.012740 0.446E-04 596.8689
148 -295.536466 0.328E-03 0.597689 0.262E-02 0.012742 0.443E-04 598.6994
149 -295.536501 0.328E-03 0.597945 0.262E-02 0.012747 0.443E-04 601.0583
150 -295.536493 0.326E-03 0.597893 0.260E-02 0.012746 0.440E-04 602.2244
151 -295.536479 0.324E-03 0.597781 0.258E-02 0.012743 0.438E-04 604.0647
152 -295.536496 0.322E-03 0.597958 0.257E-02 0.012745 0.435E-04 605.8673
153 -295.536449 0.323E-03 0.597572 0.259E-02 0.012739 0.436E-04 608.6349
154 -295.536377 0.324E-03 0.596990 0.259E-02 0.012729 0.438E-04 611.1988
155 -295.536372 0.322E-03 0.596988 0.257E-02 0.012728 0.435E-04 614.5449
157 -295.536339 0.319E-03 0.596757 0.254E-02 0.012723 0.431E-04 615.6665
158 -295.536369 0.318E-03 0.597112 0.255E-02 0.012726 0.429E-04 617.4731
159 -295.536398 0.318E-03 0.597330 0.255E-02 0.012730 0.428E-04 619.7548
160 -295.536420 0.316E-03 0.597488 0.253E-02 0.012733 0.427E-04 622.7510
163 -295.536375 0.312E-03 0.597109 0.250E-02 0.012728 0.420E-04 625.5662
165 -295.536339 0.312E-03 0.596896 0.251E-02 0.012722 0.419E-04 627.6183
167 -295.536298 0.310E-03 0.596508 0.250E-02 0.012717 0.416E-04 629.4201
169 -295.536287 0.307E-03 0.596356 0.247E-02 0.012717 0.411E-04 633.6148
170 -295.536316 0.306E-03 0.596544 0.246E-02 0.012721 0.411E-04 635.4472
171 -295.536347 0.306E-03 0.596774 0.246E-02 0.012726 0.411E-04 638.6885
172 -295.536322 0.305E-03 0.596540 0.246E-02 0.012723 0.409E-04 640.0765
174 -295.536232 0.305E-03 0.595798 0.245E-02 0.012712 0.408E-04 645.4904
177 -295.536149 0.305E-03 0.595107 0.245E-02 0.012701 0.407E-04 646.8883
179 -295.536176 0.303E-03 0.595296 0.244E-02 0.012705 0.405E-04 648.0475
181 -295.536162 0.300E-03 0.595145 0.242E-02 0.012704 0.401E-04 651.5573
182 -295.536122 0.301E-03 0.594858 0.242E-02 0.012698 0.403E-04 653.6502
186 -295.536112 0.296E-03 0.594812 0.238E-02 0.012696 0.396E-04 656.3348
188 -295.536097 0.293E-03 0.594725 0.236E-02 0.012694 0.392E-04 657.8154
189 -295.536073 0.293E-03 0.594538 0.236E-02 0.012691 0.392E-04 660.0036
190 -295.536091 0.294E-03 0.594678 0.237E-02 0.012693 0.392E-04 661.3834
191 -295.536099 0.293E-03 0.594707 0.236E-02 0.012695 0.390E-04 662.9178
192 -295.536107 0.292E-03 0.594802 0.235E-02 0.012696 0.388E-04 663.9514
193 -295.536129 0.291E-03 0.594992 0.235E-02 0.012698 0.387E-04 665.3929
194 -295.536131 0.289E-03 0.595013 0.233E-02 0.012699 0.385E-04 668.2190
196 -295.536125 0.287E-03 0.594983 0.231E-02 0.012697 0.382E-04 669.7491
197 -295.536148 0.286E-03 0.595223 0.231E-02 0.012700 0.381E-04 671.5609
198 -295.536132 0.285E-03 0.595103 0.230E-02 0.012697 0.379E-04 673.9159
201 -295.536137 0.284E-03 0.595238 0.230E-02 0.012697 0.377E-04 676.0056
203 -295.536119 0.282E-03 0.595083 0.228E-02 0.012694 0.375E-04 680.2056
207 -295.536124 0.279E-03 0.595091 0.225E-02 0.012696 0.371E-04 682.3140
210 -295.536072 0.279E-03 0.594679 0.225E-02 0.012689 0.372E-04 684.4777
213 -295.536060 0.273E-03 0.594542 0.220E-02 0.012688 0.363E-04 687.7227
215 -295.536069 0.271E-03 0.594572 0.218E-02 0.012690 0.360E-04 689.4839
216 -295.536056 0.270E-03 0.594495 0.218E-02 0.012688 0.359E-04 691.1313
217 -295.536044 0.269E-03 0.594392 0.217E-02 0.012686 0.358E-04 692.5788
218 -295.536047 0.268E-03 0.594369 0.216E-02 0.012687 0.356E-04 694.6465
220 -295.536047 0.265E-03 0.594339 0.214E-02 0.012688 0.353E-04 695.7043
221 -295.536040 0.264E-03 0.594283 0.213E-02 0.012687 0.352E-04 697.6120
222 -295.536035 0.263E-03 0.594215 0.212E-02 0.012687 0.350E-04 698.9742
224 -295.536054 0.264E-03 0.594290 0.212E-02 0.012690 0.351E-04 700.7679
226 -295.536046 0.262E-03 0.594245 0.212E-02 0.012689 0.348E-04 701.7854
227 -295.536036 0.261E-03 0.594158 0.211E-02 0.012688 0.347E-04 703.2653
228 -295.535998 0.255E-03 0.593923 0.205E-02 0.012682 0.342E-04 706.6312
230 -295.535996 0.254E-03 0.593914 0.204E-02 0.012682 0.341E-04 708.2822
231 -295.535973 0.254E-03 0.593717 0.204E-02 0.012679 0.340E-04 709.8255
232 -295.535976 0.253E-03 0.593740 0.203E-02 0.012679 0.339E-04 711.4297
234 -295.535955 0.252E-03 0.593557 0.202E-02 0.012677 0.337E-04 712.6396
235 -295.535954 0.251E-03 0.593524 0.201E-02 0.012677 0.336E-04 713.7820
237 -295.535961 0.249E-03 0.593557 0.200E-02 0.012678 0.333E-04 714.9971
239 -295.535951 0.248E-03 0.593444 0.199E-02 0.012677 0.331E-04 716.0195
241 -295.535952 0.246E-03 0.593434 0.198E-02 0.012678 0.329E-04 717.6409
242 -295.535974 0.246E-03 0.593648 0.198E-02 0.012680 0.328E-04 718.8421
244 -295.535986 0.241E-03 0.593754 0.194E-02 0.012681 0.321E-04 722.3270
247 -295.536028 0.239E-03 0.594136 0.193E-02 0.012686 0.319E-04 724.1623
250 -295.536020 0.237E-03 0.594011 0.191E-02 0.012686 0.315E-04 725.9075
251 -295.536011 0.236E-03 0.593929 0.190E-02 0.012685 0.314E-04 727.5413
253 -295.535996 0.234E-03 0.593827 0.189E-02 0.012683 0.312E-04 729.0151
255 -295.536006 0.233E-03 0.593861 0.187E-02 0.012685 0.310E-04 730.8114
257 -295.535980 0.232E-03 0.593737 0.187E-02 0.012680 0.310E-04 733.4291
258 -295.536002 0.232E-03 0.593929 0.187E-02 0.012682 0.309E-04 735.7776
260 -295.536000 0.231E-03 0.593886 0.186E-02 0.012682 0.307E-04 738.0932
263 -295.536045 0.230E-03 0.594290 0.186E-02 0.012688 0.305E-04 740.2132
264 -295.536068 0.230E-03 0.594520 0.187E-02 0.012690 0.305E-04 742.3719
266 -295.536070 0.229E-03 0.594506 0.186E-02 0.012691 0.303E-04 745.7703
270 -295.536100 0.224E-03 0.594721 0.182E-02 0.012695 0.297E-04 747.6241
271 -295.536095 0.223E-03 0.594672 0.181E-02 0.012694 0.296E-04 749.3844
272 -295.536086 0.223E-03 0.594603 0.181E-02 0.012693 0.296E-04 751.4462
275 -295.536115 0.222E-03 0.594776 0.180E-02 0.012698 0.296E-04 753.0631
277 -295.536120 0.221E-03 0.594845 0.179E-02 0.012698 0.294E-04 754.5119
278 -295.536125 0.220E-03 0.594864 0.178E-02 0.012699 0.293E-04 756.4499
281 -295.536148 0.219E-03 0.595079 0.177E-02 0.012702 0.291E-04 757.5913
283 -295.536166 0.218E-03 0.595235 0.177E-02 0.012704 0.290E-04 758.7360
284 -295.536154 0.218E-03 0.595173 0.176E-02 0.012702 0.290E-04 760.2662
286 -295.536163 0.215E-03 0.595243 0.174E-02 0.012703 0.286E-04 761.4917
288 -295.536141 0.214E-03 0.595044 0.174E-02 0.012701 0.285E-04 763.5848
290 -295.536138 0.213E-03 0.595026 0.172E-02 0.012700 0.283E-04 765.1915
292 -295.536126 0.212E-03 0.594927 0.172E-02 0.012698 0.282E-04 766.4735
293 -295.536128 0.211E-03 0.594906 0.171E-02 0.012699 0.281E-04 767.6689
294 -295.536131 0.211E-03 0.594938 0.170E-02 0.012699 0.280E-04 769.3586
296 -295.536109 0.210E-03 0.594780 0.170E-02 0.012696 0.279E-04 770.7043
298 -295.536112 0.209E-03 0.594768 0.169E-02 0.012698 0.278E-04 772.5594
299 -295.536112 0.208E-03 0.594772 0.168E-02 0.012697 0.277E-04 774.1781
302 -295.536095 0.207E-03 0.594678 0.167E-02 0.012694 0.275E-04 775.8872
305 -295.536086 0.205E-03 0.594617 0.166E-02 0.012693 0.273E-04 777.2569
306 -295.536078 0.199E-03 0.594585 0.162E-02 0.012692 0.265E-04 778.8184
307 -295.536071 0.199E-03 0.594539 0.161E-02 0.012691 0.264E-04 780.0168
308 -295.536084 0.198E-03 0.594649 0.161E-02 0.012692 0.264E-04 781.7564
310 -295.536053 0.199E-03 0.594402 0.161E-02 0.012688 0.264E-04 783.1977
311 -295.536041 0.198E-03 0.594301 0.161E-02 0.012686 0.264E-04 784.3205
312 -295.536037 0.198E-03 0.594277 0.161E-02 0.012686 0.263E-04 785.4750
313 -295.536044 0.197E-03 0.594313 0.160E-02 0.012687 0.262E-04 787.1103
316 -295.536034 0.196E-03 0.594214 0.159E-02 0.012686 0.262E-04 788.8284
317 -295.536042 0.196E-03 0.594290 0.159E-02 0.012687 0.261E-04 790.1311
319 -295.536045 0.195E-03 0.594289 0.158E-02 0.012688 0.259E-04 791.5215
320 -295.536036 0.194E-03 0.594218 0.158E-02 0.012686 0.259E-04 792.8325
322 -295.536026 0.193E-03 0.594149 0.157E-02 0.012685 0.258E-04 794.2928
325 -295.536002 0.186E-03 0.593963 0.151E-02 0.012682 0.249E-04 797.0124
328 -295.535972 0.186E-03 0.593740 0.150E-02 0.012678 0.248E-04 798.8096
329 -295.535972 0.185E-03 0.593709 0.150E-02 0.012678 0.247E-04 800.1838
331 -295.535959 0.185E-03 0.593620 0.150E-02 0.012676 0.247E-04 802.3290
332 -295.535968 0.184E-03 0.593688 0.149E-02 0.012678 0.246E-04 803.3645
337 -295.535970 0.182E-03 0.593701 0.148E-02 0.012678 0.243E-04 805.6821
342 -295.535980 0.182E-03 0.593768 0.147E-02 0.012679 0.243E-04 807.4635
343 -295.535977 0.181E-03 0.593740 0.146E-02 0.012679 0.242E-04 809.0183
346 -295.535998 0.181E-03 0.593937 0.147E-02 0.012681 0.240E-04 811.6781
350 -295.535979 0.179E-03 0.593776 0.146E-02 0.012679 0.238E-04 814.1897
352 -295.535969 0.178E-03 0.593699 0.145E-02 0.012678 0.237E-04 815.6730
355 -295.535956 0.177E-03 0.593591 0.144E-02 0.012676 0.235E-04 817.3016
357 -295.535965 0.177E-03 0.593638 0.144E-02 0.012678 0.235E-04 818.3669
359 -295.535951 0.177E-03 0.593526 0.144E-02 0.012676 0.235E-04 819.8731
361 -295.535945 0.176E-03 0.593512 0.143E-02 0.012674 0.234E-04 822.2822
364 -295.535962 0.175E-03 0.593662 0.142E-02 0.012676 0.232E-04 824.4843
367 -295.535937 0.174E-03 0.593445 0.142E-02 0.012673 0.231E-04 825.9263
369 -295.535933 0.174E-03 0.593421 0.141E-02 0.012673 0.231E-04 827.3605
371 -295.535939 0.172E-03 0.593472 0.140E-02 0.012674 0.228E-04 828.7977
372 -295.535941 0.172E-03 0.593490 0.140E-02 0.012674 0.227E-04 830.4359
374 -295.535945 0.171E-03 0.593509 0.139E-02 0.012675 0.226E-04 833.8050
379 -295.535978 0.172E-03 0.593817 0.140E-02 0.012678 0.228E-04 837.0803
383 -295.536003 0.172E-03 0.593979 0.140E-02 0.012682 0.229E-04 838.0845
384 -295.536029 0.174E-03 0.594182 0.141E-02 0.012685 0.231E-04 839.7392
386 -295.536008 0.174E-03 0.593987 0.141E-02 0.012683 0.230E-04 841.0403
388 -295.535993 0.173E-03 0.593862 0.141E-02 0.012681 0.230E-04 843.5538
392 -295.536023 0.173E-03 0.594096 0.140E-02 0.012685 0.229E-04 845.3382
394 -295.536025 0.172E-03 0.594124 0.139E-02 0.012685 0.228E-04 847.2171
395 -295.536043 0.172E-03 0.594319 0.141E-02 0.012687 0.228E-04 848.7102
398 -295.536028 0.171E-03 0.594205 0.140E-02 0.012685 0.227E-04 849.9528
401 -295.536049 0.173E-03 0.594355 0.141E-02 0.012688 0.229E-04 852.1342
403 -295.536040 0.170E-03 0.594267 0.138E-02 0.012687 0.225E-04 853.4587
404 -295.536034 0.170E-03 0.594226 0.138E-02 0.012686 0.225E-04 854.5898
406 -295.536051 0.169E-03 0.594390 0.138E-02 0.012688 0.224E-04 857.3634
411 -295.536036 0.168E-03 0.594275 0.137E-02 0.012686 0.222E-04 859.2763
412 -295.536032 0.167E-03 0.594228 0.136E-02 0.012686 0.221E-04 860.3247
413 -295.536016 0.168E-03 0.594106 0.137E-02 0.012683 0.222E-04 861.4138
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.268200301868792E-002
-------
.. >>>>> [ RES MEM : 3.917793 GB ] [ VIRT MEM : 13.898602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3378.118871 s ] [ CPU TIME: 202549.235301 s ] <<<<< ..
* Number of generators 655358
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.917793 GB ] [ VIRT MEM : 13.898602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3378.131169 s ] [ CPU TIME: 202549.247475 s ] <<<<< ..
* Number of selectors 655358
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9311236654659040
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.45188887
# PT2 -0.08411574 0.00016658
# rPT2 -0.08306234 0.00016449
#
# E+PT2 -295.53600461 0.00016658
# E+rPT2 -295.53495121 0.00016449
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 5.338213522090567E-003
E = -295.451888867354
Variance = 0.594003141748112 +/- 1.357081263701548E-003
PT norm = 0.112614399695101 +/- 9.793185743104463E-005
PT2 = -8.411574069641682E-002 +/- 1.665762067987881E-004
rPT2 = -8.306234380158582E-002 +/- 1.644901423173748E-004
E+PT2 = -295.536004608050 +/- 1.665762067987881E-004
E+rPT2 = -295.534951211155 +/- 1.644901423173748E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.75234294491
Vee = 312.263377432328
Vecp = 0.000000000000000E+000
T = 295.179402262213
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0949 -295.56617571
-0.1076 -295.56771696
-0.1229 -295.56660661
-0.1404 -295.56690151
-0.1627 -295.56629123
-0.1908 -295.56541787
-0.2242 -295.56467260
=========== ===================
* Number of unique alpha determinants 119624
* Number of unique beta determinants 119599
.. >>>>> [ RES MEM : 3.992016 GB ] [ VIRT MEM : 14.022175 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3665.346564 s ] [ CPU TIME: 203175.063602 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1310720
* Number of threads for diagonalization 128
* Memory(Gb) 2.463979545980692
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.4518888674 0.005338 0.249E-02
1 -295.4664262357 0.004965 0.268E-03
2 -295.4667297855 0.004999 0.202E-04
3 -295.4667823148 0.005019 0.324E-05
4 -295.4667940640 0.005034 0.749E-06
5 -295.4667969812 0.005028 0.155E-06
6 -295.4667975559 0.005026 0.318E-07
7 -295.4667976693 0.005026 0.570E-08
8 -295.4667976893 0.005026 0.915E-09
9 -295.4667976926 0.005026 0.157E-09
10 -295.4667976931 0.005027 0.266E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.527946 GB ] [ VIRT MEM : 15.787617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6801.265926 s ] [ CPU TIME: 207670.729679 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.199902 GB ] [ VIRT MEM : 14.223640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6801.383381 s ] [ CPU TIME: 207685.760353 s ] <<<<< ..
* Energy of state 1 -295.4667976931220
* S^2 of state 1 0.5026689247100403E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.185654 GB ] [ VIRT MEM : 14.223640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6811.664821 s ] [ CPU TIME: 207839.963374 s ] <<<<< ..
* Number of generators 1310717
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.939396 GB ] [ VIRT MEM : 13.966496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6812.468784 s ] [ CPU TIME: 207920.305733 s ] <<<<< ..
* Number of selectors 1310717
* pt2_n_tasks_max 132
* PT2 Energy denominator -295.4667976931220
.. >>>>> [ RES MEM : 4.135071 GB ] [ VIRT MEM : 14.162796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6812.996548 s ] [ CPU TIME: 207978.355810 s ] <<<<< ..
* Number of generators 1310717
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.135071 GB ] [ VIRT MEM : 14.162796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6813.016118 s ] [ CPU TIME: 207978.375258 s ] <<<<< ..
* Number of selectors 1310717
* pt2_n_tasks_max 132
* Number of tasks 1425026
* Number of fragmented tasks 7692
* Number of threads for PT2 128
* Memory (Gb) 25.16010342013091
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.541277 0.131E-02 0.542799 0.114E-01 0.010848 0.183E-03 363.8452
4 -295.540092 0.159E-02 0.530568 0.156E-01 0.010753 0.164E-03 428.9991
5 -295.539234 0.151E-02 0.523469 0.139E-01 0.010639 0.177E-03 483.9463
6 -295.540732 0.199E-02 0.537931 0.189E-01 0.010795 0.218E-03 535.2347
7 -295.540937 0.169E-02 0.538462 0.159E-01 0.010841 0.189E-03 566.9418
8 -295.540603 0.149E-02 0.536252 0.136E-01 0.010792 0.173E-03 616.1184
9 -295.540167 0.138E-02 0.532218 0.127E-01 0.010748 0.158E-03 657.8984
10 -295.539602 0.136E-02 0.527601 0.123E-01 0.010676 0.158E-03 665.8586
11 -295.539776 0.123E-02 0.528264 0.110E-01 0.010715 0.147E-03 672.9897
12 -295.540328 0.125E-02 0.532534 0.111E-01 0.010786 0.148E-03 690.6704
13 -295.540166 0.116E-02 0.531707 0.103E-01 0.010757 0.138E-03 700.6984
14 -295.540774 0.124E-02 0.536059 0.104E-01 0.010840 0.155E-03 722.6547
15 -295.541009 0.118E-02 0.538983 0.101E-01 0.010853 0.145E-03 734.5595
16 -295.540715 0.115E-02 0.536592 0.985E-02 0.010816 0.141E-03 740.3474
17 -295.540509 0.109E-02 0.535264 0.938E-02 0.010782 0.135E-03 747.7982
18 -295.540581 0.103E-02 0.535940 0.881E-02 0.010789 0.127E-03 759.9525
19 -295.540307 0.101E-02 0.534591 0.844E-02 0.010741 0.130E-03 783.3969
20 -295.540056 0.995E-03 0.532724 0.822E-02 0.010704 0.129E-03 811.3938
21 -295.540372 0.998E-03 0.535011 0.815E-02 0.010749 0.130E-03 816.6532
22 -295.540317 0.961E-03 0.534529 0.782E-02 0.010743 0.126E-03 825.3898
23 -295.540477 0.932E-03 0.535495 0.754E-02 0.010769 0.123E-03 833.2109
24 -295.540219 0.930E-03 0.533283 0.757E-02 0.010739 0.121E-03 848.0024
25 -295.540148 0.894E-03 0.532560 0.729E-02 0.010732 0.116E-03 856.6748
26 -295.539974 0.856E-03 0.531682 0.690E-02 0.010704 0.113E-03 862.7372
27 -295.539935 0.824E-03 0.531338 0.665E-02 0.010701 0.109E-03 885.5448
28 -295.540168 0.828E-03 0.532971 0.661E-02 0.010733 0.110E-03 907.2428
29 -295.540415 0.844E-03 0.535332 0.675E-02 0.010757 0.111E-03 922.8775
30 -295.540592 0.838E-03 0.536964 0.672E-02 0.010776 0.109E-03 939.6310
31 -295.540461 0.812E-03 0.535719 0.644E-02 0.010762 0.107E-03 945.4918
32 -295.540496 0.785E-03 0.535875 0.626E-02 0.010767 0.103E-03 960.4144
33 -295.540714 0.792E-03 0.537544 0.629E-02 0.010797 0.104E-03 964.2541
34 -295.540917 0.795E-03 0.539048 0.629E-02 0.010826 0.105E-03 976.3699
35 -295.541290 0.856E-03 0.542149 0.679E-02 0.010873 0.113E-03 985.0727
36 -295.541230 0.833E-03 0.541459 0.664E-02 0.010868 0.110E-03 990.7458
37 -295.541215 0.811E-03 0.541546 0.646E-02 0.010863 0.107E-03 996.2772
38 -295.541177 0.790E-03 0.541145 0.630E-02 0.010859 0.104E-03 1000.1482
39 -295.541244 0.782E-03 0.541944 0.626E-02 0.010863 0.103E-03 1006.3497
40 -295.541103 0.775E-03 0.540900 0.619E-02 0.010842 0.102E-03 1011.8747
41 -295.541022 0.759E-03 0.540416 0.606E-02 0.010828 0.100E-03 1021.3318
42 -295.541039 0.740E-03 0.540861 0.593E-02 0.010826 0.978E-04 1033.0561
43 -295.540956 0.728E-03 0.540015 0.585E-02 0.010818 0.958E-04 1040.9884
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299 -295.540268 0.225E-03 0.533674 0.183E-02 0.010736 0.300E-04 1802.3534
302 -295.540248 0.223E-03 0.533486 0.182E-02 0.010734 0.298E-04 1807.7318
305 -295.540269 0.221E-03 0.533716 0.179E-02 0.010736 0.296E-04 1810.6197
306 -295.540251 0.221E-03 0.533554 0.180E-02 0.010734 0.296E-04 1813.7057
307 -295.540247 0.221E-03 0.533480 0.179E-02 0.010734 0.295E-04 1817.3546
308 -295.540235 0.220E-03 0.533395 0.179E-02 0.010732 0.295E-04 1819.2796
310 -295.540224 0.219E-03 0.533358 0.178E-02 0.010730 0.293E-04 1824.8477
311 -295.540213 0.219E-03 0.533286 0.178E-02 0.010728 0.293E-04 1825.8829
312 -295.540211 0.218E-03 0.533282 0.177E-02 0.010728 0.292E-04 1827.5192
313 -295.540204 0.218E-03 0.533219 0.177E-02 0.010727 0.291E-04 1829.2690
314 -295.540191 0.217E-03 0.533142 0.177E-02 0.010725 0.291E-04 1831.6062
316 -295.540190 0.216E-03 0.533118 0.176E-02 0.010725 0.289E-04 1835.0039
317 -295.540192 0.216E-03 0.533135 0.175E-02 0.010725 0.289E-04 1838.3248
320 -295.540182 0.215E-03 0.533063 0.174E-02 0.010724 0.288E-04 1842.7234
322 -295.540169 0.214E-03 0.532970 0.174E-02 0.010722 0.287E-04 1846.3522
323 -295.540186 0.214E-03 0.533110 0.174E-02 0.010724 0.287E-04 1847.3699
324 -295.540167 0.214E-03 0.532950 0.174E-02 0.010722 0.287E-04 1849.7345
325 -295.540175 0.214E-03 0.533013 0.174E-02 0.010723 0.286E-04 1851.4163
328 -295.540227 0.211E-03 0.533437 0.171E-02 0.010729 0.283E-04 1856.5430
329 -295.540236 0.211E-03 0.533517 0.171E-02 0.010730 0.283E-04 1858.0547
330 -295.540235 0.210E-03 0.533496 0.170E-02 0.010730 0.282E-04 1859.9314
331 -295.540232 0.210E-03 0.533480 0.170E-02 0.010730 0.281E-04 1865.1497
336 -295.540213 0.207E-03 0.533365 0.168E-02 0.010726 0.278E-04 1866.5089
338 -295.540251 0.208E-03 0.533705 0.169E-02 0.010731 0.279E-04 1868.6517
340 -295.540255 0.207E-03 0.533736 0.168E-02 0.010732 0.277E-04 1873.0515
343 -295.540265 0.206E-03 0.533839 0.167E-02 0.010733 0.276E-04 1877.2539
346 -295.540256 0.205E-03 0.533766 0.166E-02 0.010732 0.274E-04 1880.6288
347 -295.540258 0.201E-03 0.533755 0.164E-02 0.010733 0.268E-04 1886.4857
351 -295.540276 0.199E-03 0.533927 0.162E-02 0.010734 0.265E-04 1888.3484
352 -295.540262 0.199E-03 0.533823 0.162E-02 0.010732 0.265E-04 1890.5450
356 -295.540267 0.198E-03 0.533855 0.161E-02 0.010733 0.264E-04 1893.1815
357 -295.540264 0.198E-03 0.533861 0.161E-02 0.010733 0.263E-04 1895.7032
358 -295.540261 0.197E-03 0.533850 0.160E-02 0.010732 0.262E-04 1896.7393
359 -295.540266 0.197E-03 0.533895 0.160E-02 0.010732 0.262E-04 1898.8283
360 -295.540261 0.196E-03 0.533850 0.160E-02 0.010732 0.261E-04 1901.8479
361 -295.540249 0.196E-03 0.533743 0.160E-02 0.010731 0.261E-04 1903.9212
363 -295.540230 0.195E-03 0.533559 0.159E-02 0.010728 0.260E-04 1906.7728
364 -295.540234 0.195E-03 0.533601 0.159E-02 0.010729 0.259E-04 1910.1517
367 -295.540222 0.195E-03 0.533485 0.158E-02 0.010727 0.259E-04 1911.5055
368 -295.540217 0.194E-03 0.533433 0.158E-02 0.010727 0.258E-04 1912.8092
369 -295.540210 0.194E-03 0.533368 0.158E-02 0.010726 0.258E-04 1914.7594
371 -295.540222 0.193E-03 0.533425 0.157E-02 0.010728 0.257E-04 1917.9809
372 -295.540219 0.193E-03 0.533406 0.157E-02 0.010728 0.256E-04 1921.3517
373 -295.540223 0.190E-03 0.533428 0.155E-02 0.010728 0.253E-04 1922.7957
374 -295.540236 0.190E-03 0.533507 0.155E-02 0.010730 0.254E-04 1924.7799
377 -295.540214 0.189E-03 0.533336 0.154E-02 0.010727 0.252E-04 1927.9061
378 -295.540216 0.189E-03 0.533353 0.153E-02 0.010728 0.252E-04 1931.4307
379 -295.540214 0.188E-03 0.533358 0.153E-02 0.010727 0.251E-04 1932.8289
380 -295.540197 0.188E-03 0.533203 0.153E-02 0.010725 0.251E-04 1935.1857
382 -295.540202 0.189E-03 0.533230 0.154E-02 0.010726 0.253E-04 1937.1822
384 -295.540209 0.188E-03 0.533308 0.153E-02 0.010726 0.251E-04 1944.6831
387 -295.540207 0.187E-03 0.533292 0.152E-02 0.010726 0.250E-04 1947.5275
389 -295.540221 0.187E-03 0.533421 0.152E-02 0.010728 0.250E-04 1950.5772
392 -295.540243 0.187E-03 0.533549 0.152E-02 0.010731 0.250E-04 1952.1612
393 -295.540231 0.187E-03 0.533447 0.151E-02 0.010730 0.250E-04 1954.7512
394 -295.540239 0.187E-03 0.533484 0.151E-02 0.010731 0.249E-04 1956.9636
395 -295.540241 0.186E-03 0.533498 0.151E-02 0.010731 0.249E-04 1959.7680
398 -295.540242 0.185E-03 0.533496 0.150E-02 0.010732 0.247E-04 1964.8260
401 -295.540264 0.185E-03 0.533622 0.150E-02 0.010735 0.248E-04 1966.1114
402 -295.540253 0.185E-03 0.533523 0.150E-02 0.010734 0.248E-04 1967.8999
403 -295.540262 0.185E-03 0.533578 0.149E-02 0.010735 0.248E-04 1970.4927
405 -295.540272 0.181E-03 0.533670 0.147E-02 0.010736 0.243E-04 1972.6060
406 -295.540269 0.181E-03 0.533643 0.146E-02 0.010736 0.243E-04 1975.4755
409 -295.540260 0.180E-03 0.533561 0.145E-02 0.010735 0.241E-04 1977.8060
410 -295.540250 0.180E-03 0.533483 0.145E-02 0.010734 0.241E-04 1980.0310
411 -295.540246 0.179E-03 0.533461 0.145E-02 0.010733 0.240E-04 1983.3740
413 -295.540248 0.178E-03 0.533499 0.144E-02 0.010733 0.239E-04 1987.8644
417 -295.540235 0.177E-03 0.533395 0.143E-02 0.010732 0.238E-04 1988.9819
420 -295.540233 0.176E-03 0.533414 0.142E-02 0.010731 0.236E-04 1991.4187
421 -295.540234 0.176E-03 0.533450 0.142E-02 0.010730 0.236E-04 1994.3382
422 -295.540235 0.175E-03 0.533446 0.141E-02 0.010731 0.235E-04 1996.5025
423 -295.540228 0.175E-03 0.533385 0.141E-02 0.010730 0.235E-04 1998.6856
425 -295.540235 0.174E-03 0.533456 0.141E-02 0.010731 0.234E-04 2000.3505
427 -295.540208 0.174E-03 0.533274 0.141E-02 0.010727 0.234E-04 2001.8449
428 -295.540203 0.174E-03 0.533229 0.140E-02 0.010726 0.234E-04 2003.7291
430 -295.540186 0.174E-03 0.533071 0.140E-02 0.010724 0.233E-04 2007.6336
432 -295.540246 0.171E-03 0.533532 0.138E-02 0.010732 0.230E-04 2009.7646
433 -295.540250 0.171E-03 0.533574 0.138E-02 0.010733 0.229E-04 2011.5433
436 -295.540265 0.170E-03 0.533656 0.137E-02 0.010735 0.229E-04 2012.9477
438 -295.540258 0.170E-03 0.533614 0.137E-02 0.010734 0.228E-04 2016.4375
439 -295.540260 0.169E-03 0.533633 0.137E-02 0.010734 0.228E-04 2017.4827
441 -295.540264 0.168E-03 0.533708 0.136E-02 0.010734 0.227E-04 2019.8269
442 -295.540270 0.168E-03 0.533761 0.136E-02 0.010735 0.226E-04 2023.1343
446 -295.540264 0.167E-03 0.533679 0.135E-02 0.010735 0.225E-04 2026.1850
449 -295.540289 0.168E-03 0.533865 0.135E-02 0.010738 0.226E-04 2027.5777
451 -295.540295 0.167E-03 0.533903 0.135E-02 0.010739 0.225E-04 2028.8553
452 -295.540282 0.167E-03 0.533803 0.135E-02 0.010737 0.226E-04 2031.0796
453 -295.540287 0.167E-03 0.533817 0.135E-02 0.010738 0.225E-04 2032.3941
454 -295.540298 0.167E-03 0.533917 0.135E-02 0.010740 0.225E-04 2034.2188
455 -295.540298 0.167E-03 0.533904 0.134E-02 0.010740 0.225E-04 2036.4847
456 -295.540299 0.166E-03 0.533934 0.134E-02 0.010740 0.224E-04 2038.0277
459 -295.540300 0.165E-03 0.533931 0.133E-02 0.010740 0.223E-04 2040.0597
460 -295.540295 0.165E-03 0.533871 0.133E-02 0.010740 0.223E-04 2041.3778
462 -295.540293 0.164E-03 0.533882 0.133E-02 0.010739 0.222E-04 2042.9123
463 -295.540282 0.164E-03 0.533792 0.133E-02 0.010738 0.222E-04 2044.5036
466 -295.540285 0.164E-03 0.533783 0.132E-02 0.010738 0.221E-04 2045.6212
467 -295.540273 0.164E-03 0.533686 0.132E-02 0.010737 0.221E-04 2047.1709
468 -295.540269 0.163E-03 0.533615 0.132E-02 0.010737 0.218E-04 2049.8822
471 -295.540259 0.162E-03 0.533526 0.131E-02 0.010736 0.218E-04 2051.0273
473 -295.540251 0.162E-03 0.533463 0.131E-02 0.010735 0.217E-04 2053.1090
474 -295.540247 0.161E-03 0.533411 0.131E-02 0.010735 0.216E-04 2054.7449
475 -295.540252 0.161E-03 0.533466 0.131E-02 0.010735 0.216E-04 2057.3424
479 -295.540246 0.160E-03 0.533414 0.130E-02 0.010735 0.215E-04 2059.9941
480 -295.540230 0.161E-03 0.533294 0.130E-02 0.010732 0.216E-04 2061.7983
481 -295.540226 0.160E-03 0.533262 0.130E-02 0.010732 0.215E-04 2062.8025
482 -295.540225 0.160E-03 0.533251 0.130E-02 0.010732 0.215E-04 2064.0283
483 -295.540228 0.160E-03 0.533271 0.129E-02 0.010732 0.214E-04 2066.7160
485 -295.540235 0.159E-03 0.533310 0.129E-02 0.010733 0.214E-04 2068.6416
487 -295.540224 0.159E-03 0.533212 0.129E-02 0.010732 0.213E-04 2071.9466
489 -295.540218 0.159E-03 0.533154 0.129E-02 0.010732 0.213E-04 2075.2967
490 -295.540222 0.158E-03 0.533203 0.128E-02 0.010732 0.212E-04 2079.8202
493 -295.540199 0.158E-03 0.532998 0.129E-02 0.010729 0.212E-04 2081.1959
495 -295.540190 0.158E-03 0.532947 0.128E-02 0.010728 0.211E-04 2084.1977
497 -295.540193 0.158E-03 0.532963 0.128E-02 0.010728 0.211E-04 2087.2335
502 -295.540204 0.157E-03 0.533058 0.127E-02 0.010730 0.210E-04 2089.6518
504 -295.540202 0.155E-03 0.533046 0.126E-02 0.010729 0.208E-04 2091.1025
507 -295.540213 0.155E-03 0.533116 0.126E-02 0.010731 0.207E-04 2093.2482
511 -295.540205 0.154E-03 0.533063 0.125E-02 0.010730 0.205E-04 2096.4245
513 -295.540203 0.153E-03 0.533053 0.125E-02 0.010729 0.205E-04 2101.4672
519 -295.540201 0.152E-03 0.533013 0.124E-02 0.010730 0.203E-04 2104.3904
520 -295.540205 0.152E-03 0.533083 0.124E-02 0.010730 0.203E-04 2107.9392
527 -295.540220 0.151E-03 0.533189 0.123E-02 0.010732 0.201E-04 2109.7266
530 -295.540214 0.150E-03 0.533131 0.123E-02 0.010731 0.201E-04 2113.0348
531 -295.540214 0.150E-03 0.533144 0.122E-02 0.010731 0.200E-04 2114.4728
532 -295.540217 0.150E-03 0.533150 0.122E-02 0.010731 0.200E-04 2115.8392
534 -295.540221 0.149E-03 0.533156 0.122E-02 0.010732 0.200E-04 2119.0856
536 -295.540244 0.150E-03 0.533343 0.122E-02 0.010735 0.200E-04 2122.4548
541 -295.540233 0.150E-03 0.533248 0.122E-02 0.010734 0.200E-04 2125.0554
542 -295.540227 0.149E-03 0.533196 0.122E-02 0.010733 0.200E-04 2130.2116
545 -295.540233 0.149E-03 0.533223 0.121E-02 0.010734 0.199E-04 2133.8712
548 -295.540221 0.149E-03 0.533125 0.121E-02 0.010732 0.198E-04 2135.8074
553 -295.540229 0.148E-03 0.533185 0.120E-02 0.010734 0.197E-04 2137.9600
555 -295.540235 0.147E-03 0.533220 0.120E-02 0.010735 0.197E-04 2139.4138
556 -295.540240 0.147E-03 0.533278 0.120E-02 0.010735 0.196E-04 2141.8047
557 -295.540241 0.147E-03 0.533273 0.119E-02 0.010735 0.196E-04 2143.7258
558 -295.540235 0.147E-03 0.533232 0.119E-02 0.010734 0.196E-04 2145.9438
559 -295.540230 0.146E-03 0.533184 0.119E-02 0.010734 0.196E-04 2147.4217
560 -295.540230 0.146E-03 0.533188 0.119E-02 0.010734 0.195E-04 2148.6802
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.073442582167080E-002
-------
.. >>>>> [ RES MEM : 4.601059 GB ] [ VIRT MEM : 14.644894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8968.123322 s ] [ CPU TIME: 481791.252764 s ] <<<<< ..
* Number of generators 1310717
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.601192 GB ] [ VIRT MEM : 14.644894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8968.148900 s ] [ CPU TIME: 481791.278220 s ] <<<<< ..
* Number of selectors 1310717
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9399767182234118
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.46679769
# PT2 -0.07343607 0.00014590
# rPT2 -0.07265615 0.00014435
#
# E+PT2 -295.54023376 0.00014590
# E+rPT2 -295.53945384 0.00014435
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 5.026689247100403E-003
E = -295.466797693122
Variance = 0.533211335311740 +/- 1.187247732903454E-003
PT norm = 0.103607074187387 +/- 9.412266428383245E-005
PT2 = -7.343607019582629E-002 +/- 1.459007509245129E-004
rPT2 = -7.265614816288349E-002 +/- 1.443512234243963E-004
E+PT2 = -295.540233763318 +/- 1.459007509245129E-004
E+rPT2 = -295.539453841285 +/- 1.443512234243963E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.77200256142
Vee = 312.237903372025
Vecp = 0.000000000000000E+000
T = 295.209627113257
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0831 -295.57089124
-0.0949 -295.56854558
-0.1076 -295.56854451
-0.1229 -295.56753436
-0.1404 -295.56747579
-0.1627 -295.56686148
-0.1908 -295.56603048
=========== ===================
* Number of unique alpha determinants 201949
* Number of unique beta determinants 201967
.. >>>>> [ RES MEM : 4.695602 GB ] [ VIRT MEM : 14.821266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9792.945182 s ] [ CPU TIME: 483077.445179 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 128
* Memory(Gb) 4.732130020856857
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.4667976931 0.005027 0.219E-02
1 -295.4801982776 0.004527 0.194E-03
2 -295.4804643803 0.004527 0.160E-04
3 -295.4805063910 0.004534 0.317E-05
4 -295.4805170754 0.004534 0.751E-06
5 -295.4805200030 0.004525 0.177E-06
6 -295.4805206913 0.004523 0.396E-07
7 -295.4805208409 0.004523 0.790E-08
8 -295.4805208699 0.004523 0.153E-08
9 -295.4805208753 0.004523 0.305E-09
10 -295.4805208764 0.004523 0.627E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.796387 GB ] [ VIRT MEM : 18.375172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18832.515980 s ] [ CPU TIME: 494222.376235 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.140171 GB ] [ VIRT MEM : 15.248695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18832.789860 s ] [ CPU TIME: 494240.630162 s ] <<<<< ..
* Energy of state 1 -295.4805208764202
* S^2 of state 1 0.4523411621066276E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.126865 GB ] [ VIRT MEM : 15.248695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18849.552337 s ] [ CPU TIME: 494450.844389 s ] <<<<< ..
* Number of generators 2621434
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.619102 GB ] [ VIRT MEM : 14.742077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18851.139719 s ] [ CPU TIME: 494557.795613 s ] <<<<< ..
* Number of selectors 2621434
* pt2_n_tasks_max 263
* PT2 Energy denominator -295.4805208764202
.. >>>>> [ RES MEM : 4.932034 GB ] [ VIRT MEM : 15.055561 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18852.146453 s ] [ CPU TIME: 494652.213789 s ] <<<<< ..
* Number of generators 2621434
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.932034 GB ] [ VIRT MEM : 15.055561 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18852.182217 s ] [ CPU TIME: 494652.249411 s ] <<<<< ..
* Number of selectors 2621434
* pt2_n_tasks_max 263
* Number of tasks 2820406
* Number of fragmented tasks 8226
* Number of threads for PT2 128
* Memory (Gb) 45.13610125772655
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.549368 0.160E-02 0.521784 0.132E-01 0.009619 0.186E-03 1823.8865
4 -295.547994 0.183E-02 0.507769 0.175E-01 0.009483 0.192E-03 2179.8409
5 -295.546288 0.230E-02 0.493787 0.201E-01 0.009261 0.279E-03 2499.2621
6 -295.544893 0.236E-02 0.481743 0.205E-01 0.009093 0.287E-03 2812.1830
7 -295.544167 0.212E-02 0.474693 0.187E-01 0.009022 0.251E-03 2978.6102
8 -295.544103 0.183E-02 0.474090 0.161E-01 0.009015 0.216E-03 3232.0835
9 -295.544264 0.161E-02 0.475909 0.142E-01 0.009025 0.191E-03 3430.5083
10 -295.544448 0.144E-02 0.478394 0.127E-01 0.009036 0.172E-03 3503.8126
11 -295.544399 0.130E-02 0.477120 0.116E-01 0.009048 0.155E-03 3546.5044
12 -295.544219 0.120E-02 0.474761 0.109E-01 0.009039 0.140E-03 3651.1989
13 -295.543779 0.119E-02 0.471123 0.107E-01 0.008986 0.140E-03 3700.2401
14 -295.543732 0.110E-02 0.470625 0.986E-02 0.008982 0.129E-03 3821.9803
15 -295.543591 0.103E-02 0.469473 0.924E-02 0.008964 0.121E-03 3876.7019
16 -295.543853 0.999E-03 0.471659 0.890E-02 0.008995 0.117E-03 3895.7041
17 -295.543738 0.941E-03 0.470629 0.837E-02 0.008981 0.111E-03 3932.6651
18 -295.543736 0.885E-03 0.470845 0.788E-02 0.008975 0.105E-03 3991.9417
19 -295.543588 0.847E-03 0.470053 0.747E-02 0.008950 0.102E-03 4111.2544
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21 -295.543848 0.914E-03 0.472193 0.768E-02 0.008980 0.116E-03 4256.3789
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715 -295.544409 0.150E-03 0.476788 0.126E-02 0.009059 0.194E-04 11424.1245
718 -295.544414 0.150E-03 0.476846 0.126E-02 0.009059 0.194E-04 11431.7868
719 -295.544415 0.150E-03 0.476860 0.125E-02 0.009059 0.194E-04 11440.1480
720 -295.544411 0.150E-03 0.476852 0.125E-02 0.009059 0.193E-04 11444.1709
721 -295.544419 0.150E-03 0.476901 0.125E-02 0.009060 0.194E-04 11449.0540
722 -295.544419 0.149E-03 0.476908 0.125E-02 0.009060 0.193E-04 11452.3305
724 -295.544420 0.149E-03 0.476916 0.125E-02 0.009060 0.193E-04 11454.8142
725 -295.544428 0.149E-03 0.476985 0.125E-02 0.009061 0.193E-04 11457.7789
726 -295.544436 0.149E-03 0.477046 0.125E-02 0.009062 0.193E-04 11467.1242
730 -295.544433 0.149E-03 0.477008 0.124E-02 0.009062 0.192E-04 11469.8264
731 -295.544433 0.148E-03 0.477001 0.124E-02 0.009062 0.192E-04 11471.1360
732 -295.544436 0.148E-03 0.477012 0.124E-02 0.009062 0.192E-04 11472.7807
733 -295.544430 0.148E-03 0.476947 0.124E-02 0.009062 0.191E-04 11474.5574
734 -295.544427 0.148E-03 0.476923 0.124E-02 0.009061 0.191E-04 11481.9850
735 -295.544429 0.148E-03 0.476937 0.124E-02 0.009062 0.191E-04 11488.7778
736 -295.544429 0.148E-03 0.476937 0.123E-02 0.009062 0.191E-04 11490.1020
737 -295.544428 0.147E-03 0.476944 0.123E-02 0.009061 0.191E-04 11496.3758
740 -295.544417 0.147E-03 0.476834 0.123E-02 0.009060 0.190E-04 11499.9997
741 -295.544425 0.147E-03 0.476912 0.123E-02 0.009061 0.190E-04 11511.1351
743 -295.544432 0.147E-03 0.476976 0.123E-02 0.009062 0.190E-04 11514.9861
744 -295.544435 0.147E-03 0.476992 0.123E-02 0.009062 0.190E-04 11518.2267
745 -295.544438 0.147E-03 0.477018 0.123E-02 0.009063 0.190E-04 11525.9307
746 -295.544441 0.146E-03 0.477042 0.123E-02 0.009063 0.189E-04 11529.8910
747 -295.544444 0.146E-03 0.477072 0.122E-02 0.009063 0.189E-04 11540.5189
748 -295.544443 0.146E-03 0.477061 0.122E-02 0.009063 0.189E-04 11543.0398
749 -295.544441 0.146E-03 0.477029 0.122E-02 0.009063 0.189E-04 11544.8514
750 -295.544447 0.146E-03 0.477079 0.122E-02 0.009064 0.188E-04 11547.4543
751 -295.544449 0.146E-03 0.477102 0.122E-02 0.009064 0.188E-04 11555.6862
755 -295.544448 0.145E-03 0.477115 0.121E-02 0.009064 0.187E-04 11561.5618
757 -295.544450 0.145E-03 0.477128 0.121E-02 0.009064 0.187E-04 11564.3063
758 -295.544452 0.144E-03 0.477138 0.121E-02 0.009064 0.187E-04 11571.2349
760 -295.544446 0.144E-03 0.477100 0.121E-02 0.009064 0.186E-04 11578.7855
761 -295.544453 0.144E-03 0.477166 0.121E-02 0.009064 0.186E-04 11580.1544
762 -295.544452 0.144E-03 0.477172 0.121E-02 0.009064 0.186E-04 11588.1551
765 -295.544469 0.144E-03 0.477316 0.121E-02 0.009066 0.186E-04 11589.3042
766 -295.544472 0.144E-03 0.477332 0.120E-02 0.009067 0.186E-04 11591.5018
767 -295.544471 0.144E-03 0.477326 0.120E-02 0.009067 0.185E-04 11595.2362
768 -295.544467 0.143E-03 0.477310 0.120E-02 0.009066 0.185E-04 11605.7098
770 -295.544443 0.141E-03 0.477127 0.119E-02 0.009063 0.182E-04 11608.9584
772 -295.544449 0.141E-03 0.477173 0.118E-02 0.009063 0.182E-04 11621.7936
775 -295.544469 0.141E-03 0.477336 0.119E-02 0.009066 0.183E-04 11628.2263
776 -295.544469 0.141E-03 0.477347 0.118E-02 0.009066 0.182E-04 11630.2822
777 -295.544467 0.141E-03 0.477322 0.118E-02 0.009066 0.182E-04 11636.1369
778 -295.544476 0.141E-03 0.477402 0.118E-02 0.009067 0.182E-04 11640.3926
781 -295.544464 0.141E-03 0.477294 0.118E-02 0.009065 0.182E-04 11644.9835
783 -295.544446 0.141E-03 0.477156 0.118E-02 0.009063 0.182E-04 11649.5219
785 -295.544448 0.141E-03 0.477162 0.118E-02 0.009063 0.182E-04 11653.0698
786 -295.544446 0.141E-03 0.477162 0.118E-02 0.009063 0.182E-04 11656.3278
787 -295.544450 0.141E-03 0.477207 0.118E-02 0.009063 0.181E-04 11658.0277
788 -295.544446 0.141E-03 0.477180 0.118E-02 0.009063 0.181E-04 11664.3893
791 -295.544443 0.140E-03 0.477143 0.118E-02 0.009062 0.181E-04 11667.4645
793 -295.544439 0.140E-03 0.477124 0.117E-02 0.009062 0.180E-04 11673.6647
794 -295.544443 0.140E-03 0.477152 0.117E-02 0.009062 0.180E-04 11678.9635
795 -295.544443 0.140E-03 0.477141 0.117E-02 0.009062 0.180E-04 11681.7625
796 -295.544446 0.140E-03 0.477149 0.117E-02 0.009063 0.180E-04 11686.0003
797 -295.544450 0.139E-03 0.477183 0.117E-02 0.009064 0.180E-04 11694.7436
799 -295.544453 0.139E-03 0.477216 0.117E-02 0.009064 0.180E-04 11701.1337
800 -295.544453 0.139E-03 0.477205 0.117E-02 0.009064 0.179E-04 11708.7482
801 -295.544451 0.139E-03 0.477193 0.116E-02 0.009064 0.179E-04 11710.1009
802 -295.544450 0.139E-03 0.477191 0.116E-02 0.009063 0.179E-04 11712.1450
803 -295.544450 0.139E-03 0.477194 0.116E-02 0.009063 0.179E-04 11714.4796
804 -295.544447 0.138E-03 0.477159 0.116E-02 0.009063 0.178E-04 11718.4861
805 -295.544446 0.138E-03 0.477150 0.116E-02 0.009063 0.178E-04 11723.7315
806 -295.544453 0.138E-03 0.477192 0.116E-02 0.009064 0.178E-04 11725.2737
807 -295.544451 0.138E-03 0.477194 0.116E-02 0.009064 0.178E-04 11728.3308
808 -295.544451 0.138E-03 0.477192 0.116E-02 0.009064 0.178E-04 11738.2594
810 -295.544454 0.138E-03 0.477216 0.115E-02 0.009064 0.178E-04 11740.6656
811 -295.544461 0.138E-03 0.477287 0.115E-02 0.009065 0.178E-04 11742.7746
812 -295.544465 0.138E-03 0.477334 0.115E-02 0.009065 0.178E-04 11744.4783
813 -295.544455 0.138E-03 0.477257 0.116E-02 0.009064 0.178E-04 11746.4851
814 -295.544458 0.138E-03 0.477275 0.115E-02 0.009064 0.178E-04 11752.8915
817 -295.544448 0.137E-03 0.477184 0.115E-02 0.009063 0.177E-04 11759.9750
818 -295.544448 0.137E-03 0.477192 0.115E-02 0.009063 0.177E-04 11767.5402
821 -295.544447 0.137E-03 0.477206 0.115E-02 0.009062 0.177E-04 11771.0823
822 -295.544445 0.137E-03 0.477188 0.115E-02 0.009062 0.177E-04 11773.9246
823 -295.544461 0.138E-03 0.477326 0.115E-02 0.009064 0.177E-04 11775.0702
824 -295.544461 0.137E-03 0.477330 0.115E-02 0.009064 0.177E-04 11783.0147
827 -295.544461 0.137E-03 0.477299 0.115E-02 0.009064 0.177E-04 11785.9632
828 -295.544458 0.137E-03 0.477285 0.115E-02 0.009064 0.177E-04 11791.0818
829 -295.544459 0.137E-03 0.477288 0.115E-02 0.009064 0.176E-04 11797.7523
831 -295.544458 0.137E-03 0.477274 0.114E-02 0.009064 0.176E-04 11798.9728
832 -295.544455 0.136E-03 0.477253 0.114E-02 0.009064 0.176E-04 11806.6690
833 -295.544462 0.136E-03 0.477324 0.114E-02 0.009064 0.176E-04 11812.6454
834 -295.544453 0.137E-03 0.477247 0.115E-02 0.009063 0.176E-04 11814.4141
835 -295.544471 0.138E-03 0.477387 0.115E-02 0.009066 0.177E-04 11820.7264
836 -295.544467 0.137E-03 0.477339 0.115E-02 0.009065 0.177E-04 11826.7642
839 -295.544471 0.137E-03 0.477387 0.115E-02 0.009066 0.177E-04 11831.3952
840 -295.544470 0.137E-03 0.477384 0.115E-02 0.009066 0.177E-04 11834.7800
842 -295.544471 0.137E-03 0.477414 0.115E-02 0.009065 0.176E-04 11840.5072
843 -295.544465 0.137E-03 0.477351 0.115E-02 0.009065 0.176E-04 11843.3580
844 -295.544461 0.137E-03 0.477327 0.115E-02 0.009064 0.176E-04 11845.1836
845 -295.544463 0.136E-03 0.477353 0.114E-02 0.009064 0.176E-04 11848.1194
846 -295.544463 0.136E-03 0.477345 0.114E-02 0.009064 0.176E-04 11856.4929
849 -295.544466 0.136E-03 0.477355 0.114E-02 0.009065 0.176E-04 11860.3167
851 -295.544470 0.136E-03 0.477377 0.114E-02 0.009066 0.175E-04 11871.6038
854 -295.544458 0.133E-03 0.477303 0.112E-02 0.009064 0.170E-04 11873.6108
855 -295.544448 0.133E-03 0.477218 0.112E-02 0.009062 0.170E-04 11875.6285
856 -295.544442 0.133E-03 0.477166 0.112E-02 0.009062 0.170E-04 11878.9073
857 -295.544435 0.133E-03 0.477119 0.112E-02 0.009061 0.170E-04 11886.4631
858 -295.544431 0.133E-03 0.477084 0.112E-02 0.009060 0.170E-04 11887.9575
859 -295.544433 0.133E-03 0.477105 0.112E-02 0.009060 0.170E-04 11889.0667
861 -295.544436 0.132E-03 0.477138 0.112E-02 0.009061 0.170E-04 11891.3246
862 -295.544437 0.132E-03 0.477130 0.112E-02 0.009061 0.170E-04 11903.5393
866 -295.544435 0.132E-03 0.477132 0.111E-02 0.009061 0.169E-04 11908.5860
868 -295.544444 0.132E-03 0.477213 0.111E-02 0.009062 0.169E-04 11910.5594
869 -295.544445 0.132E-03 0.477225 0.111E-02 0.009062 0.169E-04 11917.8215
871 -295.544444 0.133E-03 0.477218 0.112E-02 0.009062 0.170E-04 11919.1345
872 -295.544444 0.132E-03 0.477227 0.112E-02 0.009062 0.170E-04 11927.3292
873 -295.544439 0.132E-03 0.477184 0.112E-02 0.009061 0.170E-04 11932.5640
876 -295.544426 0.132E-03 0.477085 0.112E-02 0.009059 0.170E-04 11935.8843
877 -295.544430 0.132E-03 0.477127 0.112E-02 0.009060 0.169E-04 11937.8178
878 -295.544433 0.132E-03 0.477150 0.111E-02 0.009060 0.169E-04 11939.5103
879 -295.544434 0.132E-03 0.477163 0.111E-02 0.009060 0.169E-04 11946.7860
880 -295.544428 0.132E-03 0.477110 0.111E-02 0.009059 0.169E-04 11949.5892
881 -295.544429 0.132E-03 0.477126 0.111E-02 0.009059 0.169E-04 11953.9798
882 -295.544429 0.132E-03 0.477125 0.111E-02 0.009059 0.169E-04 11955.3858
883 -295.544429 0.132E-03 0.477124 0.111E-02 0.009059 0.169E-04 11960.0987
884 -295.544428 0.131E-03 0.477109 0.111E-02 0.009060 0.168E-04 11963.3737
885 -295.544423 0.131E-03 0.477064 0.111E-02 0.009059 0.168E-04 11973.0477
887 -295.544429 0.131E-03 0.477108 0.111E-02 0.009060 0.168E-04 11976.4428
888 -295.544435 0.131E-03 0.477169 0.111E-02 0.009060 0.168E-04 11979.7033
889 -295.544439 0.131E-03 0.477197 0.111E-02 0.009061 0.168E-04 11987.5555
891 -295.544431 0.131E-03 0.477149 0.111E-02 0.009060 0.168E-04 11990.7425
892 -295.544436 0.131E-03 0.477187 0.111E-02 0.009060 0.168E-04 12001.2958
895 -295.544435 0.131E-03 0.477180 0.110E-02 0.009060 0.167E-04 12004.5434
896 -295.544429 0.131E-03 0.477134 0.110E-02 0.009059 0.167E-04 12015.5265
899 -295.544427 0.130E-03 0.477127 0.110E-02 0.009059 0.167E-04 12019.6072
901 -295.544424 0.130E-03 0.477091 0.110E-02 0.009059 0.167E-04 12030.6527
903 -295.544413 0.130E-03 0.476993 0.110E-02 0.009057 0.167E-04 12034.5927
904 -295.544416 0.130E-03 0.477028 0.110E-02 0.009058 0.167E-04 12037.6037
905 -295.544408 0.130E-03 0.476955 0.110E-02 0.009057 0.167E-04 12045.9512
908 -295.544413 0.130E-03 0.477023 0.110E-02 0.009057 0.166E-04 12047.3948
909 -295.544413 0.130E-03 0.477008 0.110E-02 0.009057 0.166E-04 12051.3231
910 -295.544411 0.130E-03 0.477002 0.110E-02 0.009057 0.166E-04 12052.6840
911 -295.544413 0.130E-03 0.477020 0.109E-02 0.009057 0.166E-04 12059.8832
914 -295.544420 0.129E-03 0.477057 0.109E-02 0.009058 0.166E-04 12060.9133
915 -295.544425 0.129E-03 0.477076 0.109E-02 0.009059 0.166E-04 12065.6091
917 -295.544425 0.129E-03 0.477070 0.109E-02 0.009059 0.165E-04 12069.6547
918 -295.544421 0.129E-03 0.477050 0.109E-02 0.009058 0.165E-04 12075.0077
919 -295.544424 0.129E-03 0.477085 0.109E-02 0.009059 0.165E-04 12077.5668
920 -295.544425 0.129E-03 0.477089 0.109E-02 0.009059 0.165E-04 12080.4521
921 -295.544421 0.129E-03 0.477063 0.108E-02 0.009059 0.165E-04 12086.8372
923 -295.544410 0.129E-03 0.476945 0.109E-02 0.009057 0.165E-04 12090.3657
925 -295.544407 0.128E-03 0.476929 0.108E-02 0.009057 0.164E-04 12093.6124
926 -295.544411 0.128E-03 0.476955 0.108E-02 0.009058 0.164E-04 12101.2290
929 -295.544409 0.128E-03 0.476915 0.108E-02 0.009058 0.164E-04 12107.0185
931 -295.544409 0.128E-03 0.476947 0.108E-02 0.009057 0.164E-04 12109.3645
932 -295.544409 0.128E-03 0.476941 0.108E-02 0.009057 0.164E-04 12116.5214
934 -295.544418 0.128E-03 0.477010 0.108E-02 0.009059 0.164E-04 12117.9035
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
9.058543718460111E-003
-------
.. >>>>> [ RES MEM : 5.432598 GB ] [ VIRT MEM : 15.611599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30982.902829 s ] [ CPU TIME: 2041615.772888 s ] <<<<< ..
* Number of generators 2621434
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.471504 GB ] [ VIRT MEM : 15.651646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30982.966705 s ] [ CPU TIME: 2041615.835514 s ] <<<<< ..
* Number of selectors 2621434
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9478758567904895
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.48052088
# PT2 -0.06389697 0.00012772
# rPT2 -0.06332335 0.00012657
#
# E+PT2 -295.54441785 0.00012772
# E+rPT2 -295.54384423 0.00012657
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 4.523411621066276E-003
E = -295.480520876420
Variance = 0.477010359984909 +/- 1.077463634054619E-003
PT norm = 9.517638214630829E-002 +/- 8.600756852056716E-005
PT2 = -6.389697129896028E-002 +/- 1.277183592093341E-004
rPT2 = -6.332335392899496E-002 +/- 1.265718029983492E-004
E+PT2 = -295.544417847719 +/- 1.277183592093341E-004
E+rPT2 = -295.543844230349 +/- 1.265718029983492E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.79559953240
Vee = 312.217158159195
Vecp = 0.000000000000000E+000
T = 295.240246113767
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0727 -295.57363318
-0.0831 -295.57228657
-0.0949 -295.57034655
-0.1076 -295.56977206
-0.1229 -295.56871097
-0.1404 -295.56837187
-0.1627 -295.56768162
=========== ===================
* Number of unique alpha determinants 343815
* Number of unique beta determinants 343960
.. >>>>> [ RES MEM : 6.768570 GB ] [ VIRT MEM : 16.990932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33600.942610 s ] [ CPU TIME: 2044928.529700 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 128
* Memory(Gb) 9.149316910654306
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.4805208764 0.004523 0.193E-02
1 -295.4927469385 0.003991 0.197E-03
2 -295.4930065870 0.003999 0.152E-04
3 -295.4930469412 0.004011 0.280E-05
4 -295.4930571911 0.004006 0.762E-06
5 -295.4930604305 0.003993 0.192E-06
6 -295.4930612606 0.003988 0.457E-07
7 -295.4930614564 0.003987 0.943E-08
8 -295.4930614919 0.003987 0.185E-08
9 -295.4930614986 0.003987 0.373E-09
10 -295.4930614999 0.003987 0.780E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.761036 GB ] [ VIRT MEM : 22.853283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61900.833415 s ] [ CPU TIME: 2077106.180943 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.292309 GB ] [ VIRT MEM : 16.445065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61901.376137 s ] [ CPU TIME: 2077122.560305 s ] <<<<< ..
* Energy of state 1 -295.4930614999179
* S^2 of state 1 0.3986724039742014E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 6.276661 GB ] [ VIRT MEM : 16.445065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61935.142997 s ] [ CPU TIME: 2077432.399609 s ] <<<<< ..
* Number of generators 5242864
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.379463 GB ] [ VIRT MEM : 16.532864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61937.891880 s ] [ CPU TIME: 2077556.056610 s ] <<<<< ..
* Number of selectors 5242864
* pt2_n_tasks_max 525
* PT2 Energy denominator -295.4930614999179
.. >>>>> [ RES MEM : 7.082886 GB ] [ VIRT MEM : 17.236977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61940.298948 s ] [ CPU TIME: 2077762.951311 s ] <<<<< ..
* Number of generators 5242864
* Number of comb teeth 100
.. >>>>> [ RES MEM : 7.082886 GB ] [ VIRT MEM : 17.236977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61940.386557 s ] [ CPU TIME: 2077763.038798 s ] <<<<< ..
* Number of selectors 5242864
* pt2_n_tasks_max 525
* Number of tasks 5582274
* Number of fragmented tasks 8809
* Number of threads for PT2 128
* Memory (Gb) 45.43931597203017
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.549960 0.389E-02 0.435547 0.333E-01 0.007825 0.475E-03 4857.1212
4 -295.550682 0.275E-02 0.443561 0.241E-01 0.007891 0.330E-03 5851.3130
5 -295.549578 0.239E-02 0.433039 0.214E-01 0.007780 0.277E-03 6695.0247
6 -295.548744 0.212E-02 0.425617 0.190E-01 0.007676 0.248E-03 7572.3969
7 -295.548334 0.182E-02 0.422633 0.162E-01 0.007619 0.216E-03 8067.3971
8 -295.548177 0.158E-02 0.421552 0.140E-01 0.007596 0.187E-03 8808.6453
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1176 -295.548063 0.121E-03 0.421969 0.105E-02 0.007573 0.150E-04 31491.2749
1177 -295.548066 0.121E-03 0.421994 0.105E-02 0.007573 0.150E-04 31503.0511
1179 -295.548066 0.120E-03 0.421999 0.105E-02 0.007573 0.150E-04 31511.9214
1180 -295.548070 0.120E-03 0.422040 0.105E-02 0.007573 0.150E-04 31513.1992
1181 -295.548071 0.120E-03 0.422058 0.105E-02 0.007573 0.150E-04 31527.0892
1184 -295.548076 0.120E-03 0.422106 0.104E-02 0.007574 0.150E-04 31531.2626
1185 -295.548071 0.120E-03 0.422057 0.104E-02 0.007573 0.150E-04 31537.8052
1186 -295.548073 0.120E-03 0.422077 0.104E-02 0.007574 0.150E-04 31550.9547
1188 -295.548069 0.120E-03 0.422033 0.104E-02 0.007573 0.149E-04 31557.4804
1189 -295.548069 0.120E-03 0.422031 0.104E-02 0.007573 0.149E-04 31560.9451
1190 -295.548067 0.120E-03 0.422016 0.104E-02 0.007573 0.149E-04 31579.8268
1193 -295.548070 0.120E-03 0.422034 0.104E-02 0.007574 0.149E-04 31591.3878
1195 -295.548059 0.120E-03 0.421939 0.104E-02 0.007572 0.149E-04 31593.3314
1196 -295.548063 0.120E-03 0.421972 0.104E-02 0.007573 0.149E-04 31605.2561
1198 -295.548064 0.119E-03 0.421980 0.104E-02 0.007573 0.149E-04 31608.3906
1199 -295.548064 0.119E-03 0.421991 0.104E-02 0.007573 0.148E-04 31614.3117
1200 -295.548064 0.119E-03 0.421987 0.104E-02 0.007573 0.148E-04 31628.6223
1202 -295.548070 0.119E-03 0.422032 0.104E-02 0.007574 0.149E-04 31631.0348
1203 -295.548069 0.119E-03 0.422022 0.104E-02 0.007573 0.148E-04 31642.8529
1204 -295.548070 0.119E-03 0.422030 0.104E-02 0.007574 0.148E-04 31654.4033
1206 -295.548065 0.119E-03 0.421987 0.103E-02 0.007573 0.148E-04 31656.4265
1207 -295.548067 0.119E-03 0.422003 0.103E-02 0.007573 0.148E-04 31662.8275
1208 -295.548070 0.119E-03 0.422022 0.103E-02 0.007574 0.148E-04 31666.3462
1209 -295.548067 0.119E-03 0.421994 0.103E-02 0.007573 0.148E-04 31680.0828
1213 -295.548069 0.119E-03 0.422024 0.103E-02 0.007573 0.148E-04 31684.4694
1214 -295.548075 0.119E-03 0.422074 0.103E-02 0.007574 0.148E-04 31688.3903
1215 -295.548078 0.119E-03 0.422106 0.103E-02 0.007574 0.148E-04 31704.2328
1216 -295.548076 0.119E-03 0.422098 0.103E-02 0.007574 0.148E-04 31706.8263
1217 -295.548072 0.119E-03 0.422065 0.103E-02 0.007574 0.148E-04 31712.7334
1218 -295.548078 0.119E-03 0.422110 0.103E-02 0.007574 0.148E-04 31716.6093
1219 -295.548081 0.119E-03 0.422137 0.103E-02 0.007575 0.148E-04 31729.0071
1222 -295.548075 0.118E-03 0.422072 0.103E-02 0.007574 0.147E-04 31732.0354
1223 -295.548075 0.118E-03 0.422073 0.103E-02 0.007574 0.147E-04 31736.3099
1224 -295.548078 0.118E-03 0.422102 0.103E-02 0.007575 0.147E-04 31741.7943
1225 -295.548073 0.118E-03 0.422054 0.103E-02 0.007574 0.147E-04 31753.6918
1227 -295.548069 0.118E-03 0.422009 0.103E-02 0.007574 0.147E-04 31758.1692
1228 -295.548065 0.118E-03 0.421976 0.103E-02 0.007573 0.147E-04 31766.0603
1229 -295.548062 0.118E-03 0.421950 0.103E-02 0.007573 0.147E-04 31777.8614
1231 -295.548060 0.118E-03 0.421937 0.102E-02 0.007573 0.147E-04 31785.1012
1232 -295.548059 0.118E-03 0.421921 0.102E-02 0.007572 0.147E-04 31786.9255
1233 -295.548059 0.118E-03 0.421928 0.102E-02 0.007572 0.147E-04 31793.8641
1234 -295.548060 0.118E-03 0.421942 0.102E-02 0.007572 0.146E-04 31801.8216
1236 -295.548055 0.118E-03 0.421893 0.102E-02 0.007572 0.146E-04 31806.1089
1237 -295.548065 0.118E-03 0.422002 0.103E-02 0.007573 0.147E-04 31811.0924
1238 -295.548066 0.118E-03 0.422012 0.103E-02 0.007573 0.146E-04 31826.0410
1241 -295.548067 0.118E-03 0.422019 0.102E-02 0.007573 0.146E-04 31830.4223
1242 -295.548062 0.118E-03 0.421980 0.102E-02 0.007572 0.146E-04 31836.5505
1243 -295.548062 0.118E-03 0.421982 0.102E-02 0.007572 0.146E-04 31850.5316
1245 -295.548058 0.118E-03 0.421947 0.102E-02 0.007572 0.146E-04 31853.7033
1246 -295.548054 0.117E-03 0.421907 0.102E-02 0.007571 0.146E-04 31859.5906
1247 -295.548053 0.117E-03 0.421907 0.102E-02 0.007571 0.146E-04 31864.8368
1248 -295.548050 0.117E-03 0.421874 0.102E-02 0.007571 0.146E-04 31873.4557
1250 -295.548057 0.117E-03 0.421951 0.102E-02 0.007572 0.146E-04 31876.6614
1251 -295.548058 0.117E-03 0.421955 0.102E-02 0.007572 0.145E-04 31881.0733
1252 -295.548059 0.117E-03 0.421969 0.102E-02 0.007572 0.145E-04 31885.8015
1253 -295.548062 0.117E-03 0.421983 0.102E-02 0.007572 0.145E-04 31901.7275
1256 -295.548058 0.117E-03 0.421941 0.102E-02 0.007572 0.145E-04 31905.9517
1257 -295.548055 0.117E-03 0.421930 0.102E-02 0.007572 0.145E-04 31909.9188
1258 -295.548055 0.117E-03 0.421920 0.102E-02 0.007571 0.145E-04 31915.0473
1259 -295.548058 0.117E-03 0.421945 0.102E-02 0.007572 0.145E-04 31928.7522
1262 -295.548065 0.117E-03 0.422005 0.102E-02 0.007573 0.145E-04 31937.9929
1263 -295.548067 0.117E-03 0.422023 0.102E-02 0.007573 0.145E-04 31941.6696
1264 -295.548071 0.117E-03 0.422066 0.102E-02 0.007573 0.145E-04 31952.7791
1267 -295.548076 0.116E-03 0.422115 0.101E-02 0.007574 0.144E-04 31958.0399
1269 -295.548077 0.116E-03 0.422109 0.101E-02 0.007574 0.144E-04 31966.0178
1270 -295.548075 0.116E-03 0.422094 0.101E-02 0.007574 0.144E-04 31978.5993
1273 -295.548072 0.116E-03 0.422055 0.101E-02 0.007574 0.144E-04 31987.5282
1274 -295.548068 0.116E-03 0.422025 0.101E-02 0.007573 0.144E-04 31992.0006
1275 -295.548072 0.116E-03 0.422062 0.101E-02 0.007574 0.144E-04 32002.7955
1276 -295.548076 0.113E-03 0.422117 0.990E-03 0.007574 0.140E-04 32004.5210
1277 -295.548074 0.113E-03 0.422117 0.989E-03 0.007573 0.139E-04 32010.3026
1278 -295.548078 0.113E-03 0.422137 0.989E-03 0.007574 0.139E-04 32017.1042
1279 -295.548078 0.113E-03 0.422144 0.988E-03 0.007574 0.139E-04 32027.3400
1280 -295.548077 0.113E-03 0.422129 0.987E-03 0.007574 0.139E-04 32029.3921
1281 -295.548079 0.113E-03 0.422146 0.987E-03 0.007574 0.139E-04 32032.8898
1282 -295.548079 0.113E-03 0.422145 0.986E-03 0.007574 0.139E-04 32034.1502
1283 -295.548081 0.113E-03 0.422168 0.985E-03 0.007574 0.139E-04 32051.5658
1286 -295.548076 0.112E-03 0.422122 0.983E-03 0.007573 0.139E-04 32055.3492
1287 -295.548076 0.112E-03 0.422119 0.983E-03 0.007574 0.139E-04 32058.4034
1288 -295.548072 0.112E-03 0.422088 0.982E-03 0.007573 0.139E-04 32063.4532
1289 -295.548071 0.112E-03 0.422081 0.982E-03 0.007573 0.138E-04 32075.7383
1291 -295.548067 0.112E-03 0.422047 0.981E-03 0.007572 0.138E-04 32078.9482
1293 -295.548065 0.112E-03 0.422025 0.979E-03 0.007572 0.138E-04 32084.0764
1294 -295.548064 0.112E-03 0.422015 0.979E-03 0.007572 0.138E-04 32089.2781
1295 -295.548067 0.112E-03 0.422038 0.978E-03 0.007573 0.138E-04 32103.7073
1297 -295.548062 0.112E-03 0.421990 0.977E-03 0.007572 0.138E-04 32106.5523
1298 -295.548060 0.112E-03 0.421978 0.977E-03 0.007572 0.138E-04 32109.8062
1299 -295.548061 0.112E-03 0.421990 0.976E-03 0.007572 0.138E-04 32115.5974
1300 -295.548062 0.111E-03 0.421998 0.975E-03 0.007572 0.138E-04 32130.8624
1303 -295.548056 0.111E-03 0.421950 0.975E-03 0.007571 0.138E-04 32135.7478
1304 -295.548059 0.111E-03 0.421982 0.975E-03 0.007571 0.137E-04 32140.5002
1305 -295.548055 0.111E-03 0.421954 0.974E-03 0.007571 0.137E-04 32143.5582
1306 -295.548056 0.111E-03 0.421965 0.974E-03 0.007571 0.137E-04 32155.1468
1309 -295.548058 0.111E-03 0.421990 0.973E-03 0.007571 0.137E-04 32158.2951
1310 -295.548056 0.111E-03 0.421971 0.973E-03 0.007571 0.137E-04 32159.3499
1311 -295.548055 0.111E-03 0.421959 0.972E-03 0.007571 0.137E-04 32168.0268
1312 -295.548058 0.111E-03 0.421989 0.972E-03 0.007571 0.137E-04 32180.3459
1314 -295.548053 0.111E-03 0.421938 0.971E-03 0.007571 0.137E-04 32184.4329
1315 -295.548054 0.111E-03 0.421950 0.971E-03 0.007571 0.137E-04 32191.2739
1317 -295.548052 0.111E-03 0.421922 0.970E-03 0.007571 0.137E-04 32193.3268
1318 -295.548051 0.111E-03 0.421909 0.969E-03 0.007571 0.137E-04 32206.8841
1319 -295.548055 0.111E-03 0.421944 0.969E-03 0.007571 0.137E-04 32207.9985
1320 -295.548056 0.111E-03 0.421947 0.968E-03 0.007571 0.136E-04 32209.6011
1321 -295.548057 0.110E-03 0.421947 0.967E-03 0.007571 0.136E-04 32214.7829
1322 -295.548060 0.110E-03 0.421965 0.967E-03 0.007572 0.136E-04 32217.6048
1323 -295.548063 0.110E-03 0.421986 0.966E-03 0.007572 0.136E-04 32229.2841
1325 -295.548066 0.110E-03 0.422009 0.965E-03 0.007573 0.136E-04 32231.0974
1326 -295.548060 0.110E-03 0.421965 0.965E-03 0.007572 0.136E-04 32236.9883
1327 -295.548061 0.110E-03 0.421981 0.965E-03 0.007572 0.136E-04 32238.7107
1328 -295.548059 0.110E-03 0.421961 0.964E-03 0.007572 0.136E-04 32244.1895
1329 -295.548054 0.110E-03 0.421917 0.964E-03 0.007571 0.136E-04 32252.1228
1330 -295.548052 0.110E-03 0.421903 0.964E-03 0.007571 0.136E-04 32255.8251
1331 -295.548052 0.110E-03 0.421907 0.963E-03 0.007571 0.136E-04 32257.5137
1332 -295.548056 0.110E-03 0.421941 0.963E-03 0.007571 0.136E-04 32262.1109
1333 -295.548058 0.110E-03 0.421958 0.962E-03 0.007572 0.136E-04 32275.4978
1334 -295.548062 0.110E-03 0.421985 0.962E-03 0.007572 0.136E-04 32285.2417
1337 -295.548060 0.110E-03 0.421974 0.963E-03 0.007572 0.136E-04 32286.5570
1338 -295.548061 0.110E-03 0.421977 0.962E-03 0.007572 0.136E-04 32288.2379
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.572023780517003E-003
-------
.. >>>>> [ RES MEM : 7.215569 GB ] [ VIRT MEM : 17.551716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94251.281969 s ] [ CPU TIME: 6196956.131655 s ] <<<<< ..
* Number of generators 5242864
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.215580 GB ] [ VIRT MEM : 17.551716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94251.375787 s ] [ CPU TIME: 6196956.224572 s ] <<<<< ..
* Number of selectors 5242864
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9552076517478539
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.49306150
# PT2 -0.05499999 0.00011002
# rPT2 -0.05458666 0.00010919
#
# E+PT2 -295.54806149 0.00011002
# E+rPT2 -295.54764816 0.00010919
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.986724039742014E-003
E = -295.493061499918
Variance = 0.421977346564032 +/- 9.624998498114365E-004
PT norm = 8.701737631368234E-002 +/- 7.805719531024506E-005
PT2 = -5.499999374740044E-002 +/- 1.100206904633561E-004
rPT2 = -5.458666224279892E-002 +/- 1.091938718688782E-004
E+PT2 = -295.548061493665 +/- 1.100206904633561E-004
E+rPT2 = -295.547648162161 +/- 1.091938718688782E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.81461747062
Vee = 312.196300560237
Vecp = 0.000000000000000E+000
T = 295.267581027452
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0633 -295.57141505
-0.0727 -295.57246754
-0.0831 -295.57213591
-0.0949 -295.57092714
-0.1076 -295.57036996
-0.1229 -295.56944303
-0.1404 -295.56902114
=========== ===================
* Number of unique alpha determinants 587286
* Number of unique beta determinants 587075
.. >>>>> [ RES MEM : 8.663425 GB ] [ VIRT MEM : 19.066151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104761.539490 s ] [ CPU TIME: 6208691.577197 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 128
* Memory(Gb) 17.77026903256774
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.4930614999 0.003987 0.168E-02
1 -295.5041105803 0.003469 0.161E-03
2 -295.5043457388 0.003475 0.135E-04
3 -295.5043817340 0.003492 0.247E-05
4 -295.5043913899 0.003490 0.739E-06
5 -295.5043946657 0.003482 0.190E-06
6 -295.5043954949 0.003479 0.550E-07
7 -295.5043957247 0.003478 0.136E-07
8 -295.5043957802 0.003478 0.346E-08
9 -295.5043957928 0.003477 0.780E-09
10 -295.5043957958 0.003477 0.195E-09
11 -295.5043957965 0.003477 0.436E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 20.149075 GB ] [ VIRT MEM : 31.838612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 166884.851951 s ] [ CPU TIME: 6278355.558970 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.742847 GB ] [ VIRT MEM : 19.024143 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 166886.049055 s ] [ CPU TIME: 6278359.397119 s ] <<<<< ..
* Energy of state 1 -295.5043957965100
* S^2 of state 1 0.3477013428470499E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 8.729698 GB ] [ VIRT MEM : 19.024143 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 166953.677660 s ] [ CPU TIME: 6278844.969614 s ] <<<<< ..
* Number of generators 10485733
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.328938 GB ] [ VIRT MEM : 18.939964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 166959.514154 s ] [ CPU TIME: 6279015.843079 s ] <<<<< ..
* Number of selectors 10485733
* pt2_n_tasks_max 870
* PT2 Energy denominator -295.5043957965100
.. >>>>> [ RES MEM : 9.973347 GB ] [ VIRT MEM : 20.585323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 166966.084333 s ] [ CPU TIME: 6279580.502939 s ] <<<<< ..
* Number of generators 10485733
* Number of comb teeth 100
.. >>>>> [ RES MEM : 10.051380 GB ] [ VIRT MEM : 20.663452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 166966.221934 s ] [ CPU TIME: 6279580.640392 s ] <<<<< ..
* Number of selectors 10485733
* pt2_n_tasks_max 870
* Number of tasks 11018692
* Number of fragmented tasks 9573
* Number of threads for PT2 128
* Memory (Gb) 46.03387485783547
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.557238 0.422E-02 0.423898 0.371E-01 0.006943 0.456E-03 947.4038
4 -295.554819 0.388E-02 0.405931 0.317E-01 0.006618 0.469E-03 1132.6661
5 -295.556429 0.340E-02 0.421026 0.289E-01 0.006806 0.408E-03 1296.6265
6 -295.555434 0.293E-02 0.412919 0.248E-01 0.006679 0.354E-03 1459.9294
7 -295.554793 0.254E-02 0.407879 0.214E-01 0.006595 0.310E-03 1547.1843
8 -295.554484 0.221E-02 0.402563 0.192E-01 0.006589 0.267E-03 1697.8866
9 -295.553943 0.202E-02 0.398468 0.174E-01 0.006513 0.247E-03 1828.8311
10 -295.554012 0.180E-02 0.399021 0.155E-01 0.006517 0.221E-03 1844.4090
11 -295.553815 0.164E-02 0.398055 0.140E-01 0.006483 0.203E-03 1865.8556
12 -295.553865 0.150E-02 0.396923 0.128E-01 0.006513 0.188E-03 1933.2549
13 -295.553931 0.138E-02 0.397148 0.117E-01 0.006525 0.174E-03 1959.4188
14 -295.553589 0.132E-02 0.393067 0.116E-01 0.006502 0.163E-03 2038.0156
15 -295.553707 0.123E-02 0.393136 0.108E-01 0.006530 0.154E-03 2076.8454
16 -295.553681 0.115E-02 0.392693 0.101E-01 0.006530 0.143E-03 2088.6115
17 -295.553816 0.109E-02 0.393972 0.954E-02 0.006544 0.135E-03 2113.5668
18 -295.553496 0.107E-02 0.391573 0.929E-02 0.006501 0.135E-03 2152.5813
19 -295.553725 0.104E-02 0.393991 0.912E-02 0.006523 0.129E-03 2220.0329
20 -295.553284 0.108E-02 0.389949 0.951E-02 0.006474 0.132E-03 2289.7442
21 -295.553168 0.103E-02 0.389467 0.906E-02 0.006453 0.127E-03 2300.0097
22 -295.553431 0.102E-02 0.391120 0.881E-02 0.006491 0.127E-03 2326.4880
23 -295.553453 0.974E-03 0.390776 0.841E-02 0.006501 0.122E-03 2346.6952
24 -295.553002 0.104E-02 0.386756 0.902E-02 0.006448 0.128E-03 2398.9376
25 -295.553143 0.100E-02 0.387704 0.870E-02 0.006467 0.125E-03 2425.7757
26 -295.552710 0.105E-02 0.384007 0.909E-02 0.006414 0.130E-03 2431.9745
27 -295.553024 0.106E-02 0.387077 0.928E-02 0.006449 0.130E-03 2501.0014
28 -295.552906 0.103E-02 0.386240 0.898E-02 0.006432 0.126E-03 2552.6003
29 -295.553091 0.101E-02 0.388098 0.889E-02 0.006452 0.123E-03 2584.8046
30 -295.553219 0.985E-03 0.389600 0.871E-02 0.006462 0.120E-03 2632.6894
31 -295.553349 0.961E-03 0.390428 0.849E-02 0.006483 0.117E-03 2649.4419
32 -295.553482 0.939E-03 0.391065 0.824E-02 0.006507 0.116E-03 2692.8710
33 -295.553330 0.925E-03 0.389840 0.810E-02 0.006488 0.114E-03 2708.0396
34 -295.553209 0.905E-03 0.388424 0.799E-02 0.006479 0.111E-03 2747.2491
35 -295.553116 0.885E-03 0.387792 0.779E-02 0.006466 0.108E-03 2774.9119
36 -295.552927 0.880E-03 0.386276 0.772E-02 0.006441 0.108E-03 2792.0034
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799 -295.551709 0.150E-03 0.373638 0.135E-02 0.006321 0.182E-04 6563.5694
802 -295.551701 0.150E-03 0.373559 0.134E-02 0.006320 0.182E-04 6569.9369
805 -295.551728 0.150E-03 0.373811 0.135E-02 0.006323 0.182E-04 6585.1791
817 -295.551721 0.149E-03 0.373727 0.134E-02 0.006322 0.181E-04 6593.6323
827 -295.551732 0.148E-03 0.373761 0.133E-02 0.006325 0.179E-04 6606.7491
831 -295.551733 0.148E-03 0.373771 0.133E-02 0.006325 0.180E-04 6611.5433
833 -295.551735 0.147E-03 0.373771 0.132E-02 0.006325 0.178E-04 6628.7071
841 -295.551723 0.146E-03 0.373667 0.131E-02 0.006324 0.177E-04 6633.3618
846 -295.551720 0.147E-03 0.373657 0.132E-02 0.006323 0.177E-04 6641.4485
855 -295.551706 0.146E-03 0.373553 0.131E-02 0.006321 0.177E-04 6658.2942
859 -295.551696 0.146E-03 0.373451 0.131E-02 0.006320 0.177E-04 6663.9828
866 -295.551704 0.146E-03 0.373525 0.131E-02 0.006321 0.176E-04 6666.6060
870 -295.551716 0.146E-03 0.373627 0.131E-02 0.006323 0.176E-04 6681.3694
873 -295.551714 0.145E-03 0.373611 0.130E-02 0.006323 0.176E-04 6684.5229
879 -295.551726 0.145E-03 0.373704 0.130E-02 0.006324 0.175E-04 6690.3020
888 -295.551718 0.144E-03 0.373675 0.129E-02 0.006323 0.174E-04 6707.4005
890 -295.551730 0.144E-03 0.373769 0.129E-02 0.006324 0.174E-04 6711.9947
892 -295.551722 0.143E-03 0.373708 0.129E-02 0.006323 0.173E-04 6713.1172
896 -295.551723 0.143E-03 0.373751 0.128E-02 0.006323 0.173E-04 6724.3853
898 -295.551715 0.143E-03 0.373678 0.128E-02 0.006322 0.173E-04 6726.3313
900 -295.551711 0.143E-03 0.373623 0.128E-02 0.006321 0.172E-04 6732.9179
901 -295.551708 0.143E-03 0.373600 0.128E-02 0.006321 0.172E-04 6737.7600
904 -295.551703 0.142E-03 0.373551 0.128E-02 0.006321 0.172E-04 6743.8358
917 -295.551702 0.141E-03 0.373560 0.126E-02 0.006320 0.170E-04 6757.2529
919 -295.551702 0.141E-03 0.373546 0.126E-02 0.006320 0.170E-04 6774.8309
931 -295.551717 0.140E-03 0.373637 0.126E-02 0.006323 0.169E-04 6777.8751
932 -295.551722 0.140E-03 0.373674 0.126E-02 0.006323 0.168E-04 6780.1294
933 -295.551723 0.140E-03 0.373681 0.125E-02 0.006324 0.168E-04 6782.6368
934 -295.551721 0.139E-03 0.373660 0.125E-02 0.006323 0.168E-04 6785.4608
935 -295.551720 0.139E-03 0.373662 0.125E-02 0.006323 0.168E-04 6787.2540
937 -295.551718 0.139E-03 0.373646 0.125E-02 0.006323 0.168E-04 6791.8591
946 -295.551699 0.138E-03 0.373455 0.124E-02 0.006321 0.167E-04 6806.7358
947 -295.551700 0.138E-03 0.373458 0.124E-02 0.006321 0.167E-04 6809.4686
948 -295.551707 0.138E-03 0.373495 0.124E-02 0.006322 0.167E-04 6812.1996
955 -295.551706 0.138E-03 0.373471 0.124E-02 0.006322 0.167E-04 6824.8011
959 -295.551691 0.138E-03 0.373354 0.124E-02 0.006321 0.166E-04 6831.5458
962 -295.551712 0.139E-03 0.373508 0.124E-02 0.006323 0.168E-04 6833.4760
963 -295.551715 0.139E-03 0.373541 0.124E-02 0.006324 0.168E-04 6836.0329
966 -295.551716 0.138E-03 0.373556 0.124E-02 0.006324 0.168E-04 6839.8168
976 -295.551714 0.138E-03 0.373538 0.123E-02 0.006323 0.167E-04 6855.2704
979 -295.551708 0.138E-03 0.373493 0.123E-02 0.006322 0.167E-04 6858.2736
985 -295.551700 0.137E-03 0.373428 0.123E-02 0.006322 0.166E-04 6874.3247
988 -295.551696 0.137E-03 0.373378 0.122E-02 0.006321 0.166E-04 6879.3733
996 -295.551725 0.137E-03 0.373623 0.123E-02 0.006325 0.166E-04 6881.3128
997 -295.551720 0.137E-03 0.373582 0.123E-02 0.006324 0.166E-04 6885.4118
1002 -295.551719 0.137E-03 0.373597 0.122E-02 0.006324 0.166E-04 6887.3600
1013 -295.551699 0.136E-03 0.373414 0.121E-02 0.006321 0.165E-04 6891.7227
1014 -295.551694 0.136E-03 0.373379 0.121E-02 0.006321 0.165E-04 6903.3635
1017 -295.551718 0.136E-03 0.373550 0.121E-02 0.006324 0.165E-04 6906.6585
1025 -295.551717 0.135E-03 0.373530 0.121E-02 0.006324 0.163E-04 6917.6560
1027 -295.551707 0.135E-03 0.373440 0.121E-02 0.006323 0.164E-04 6920.3465
1028 -295.551707 0.135E-03 0.373447 0.120E-02 0.006323 0.163E-04 6923.0682
1031 -295.551708 0.135E-03 0.373459 0.120E-02 0.006323 0.163E-04 6929.2980
1037 -295.551724 0.134E-03 0.373616 0.120E-02 0.006325 0.163E-04 6935.0352
1052 -295.551706 0.133E-03 0.373463 0.119E-02 0.006322 0.161E-04 6951.9543
1055 -295.551705 0.133E-03 0.373449 0.119E-02 0.006322 0.161E-04 6954.9717
1060 -295.551698 0.132E-03 0.373393 0.118E-02 0.006322 0.161E-04 6958.3108
1062 -295.551701 0.132E-03 0.373423 0.118E-02 0.006322 0.161E-04 6966.6806
1064 -295.551693 0.132E-03 0.373358 0.118E-02 0.006321 0.161E-04 6968.8073
1067 -295.551685 0.132E-03 0.373283 0.118E-02 0.006320 0.160E-04 6972.4799
1069 -295.551689 0.132E-03 0.373364 0.118E-02 0.006320 0.160E-04 6975.5628
1070 -295.551688 0.132E-03 0.373345 0.118E-02 0.006320 0.160E-04 6978.0831
1074 -295.551693 0.131E-03 0.373381 0.117E-02 0.006320 0.160E-04 6983.3565
1082 -295.551694 0.131E-03 0.373410 0.117E-02 0.006320 0.159E-04 6987.5280
1085 -295.551692 0.131E-03 0.373391 0.117E-02 0.006320 0.159E-04 7000.7986
1087 -295.551695 0.130E-03 0.373428 0.116E-02 0.006320 0.158E-04 7003.7272
1096 -295.551676 0.130E-03 0.373283 0.116E-02 0.006318 0.158E-04 7019.5516
1099 -295.551683 0.130E-03 0.373335 0.116E-02 0.006319 0.158E-04 7026.4148
1107 -295.551677 0.129E-03 0.373279 0.116E-02 0.006318 0.157E-04 7036.2696
1121 -295.551675 0.128E-03 0.373273 0.115E-02 0.006318 0.156E-04 7050.0160
1123 -295.551681 0.128E-03 0.373320 0.115E-02 0.006319 0.156E-04 7052.8490
1131 -295.551668 0.128E-03 0.373224 0.114E-02 0.006317 0.155E-04 7064.1078
1135 -295.551700 0.127E-03 0.373505 0.113E-02 0.006321 0.154E-04 7067.6593
1138 -295.551713 0.127E-03 0.373641 0.113E-02 0.006322 0.154E-04 7076.4309
1147 -295.551719 0.126E-03 0.373676 0.113E-02 0.006323 0.153E-04 7084.0217
1148 -295.551725 0.126E-03 0.373729 0.113E-02 0.006324 0.153E-04 7087.4746
1159 -295.551734 0.126E-03 0.373787 0.112E-02 0.006325 0.152E-04 7099.7653
1162 -295.551730 0.125E-03 0.373763 0.112E-02 0.006324 0.152E-04 7101.7915
1167 -295.551731 0.125E-03 0.373751 0.112E-02 0.006325 0.152E-04 7103.3528
1169 -295.551735 0.125E-03 0.373789 0.112E-02 0.006325 0.152E-04 7121.4750
1178 -295.551729 0.125E-03 0.373731 0.111E-02 0.006325 0.151E-04 7129.2771
1186 -295.551733 0.124E-03 0.373768 0.111E-02 0.006325 0.151E-04 7139.0759
1188 -295.551729 0.124E-03 0.373723 0.111E-02 0.006325 0.151E-04 7143.9203
1198 -295.551732 0.124E-03 0.373747 0.110E-02 0.006325 0.150E-04 7148.3009
1200 -295.551730 0.123E-03 0.373740 0.110E-02 0.006325 0.150E-04 7149.5173
1209 -295.551727 0.123E-03 0.373728 0.110E-02 0.006324 0.149E-04 7150.8293
1212 -295.551729 0.123E-03 0.373747 0.109E-02 0.006324 0.149E-04 7164.5163
1216 -295.551723 0.122E-03 0.373679 0.109E-02 0.006324 0.148E-04 7172.6426
1224 -295.551726 0.122E-03 0.373729 0.109E-02 0.006324 0.148E-04 7178.2826
1231 -295.551716 0.121E-03 0.373647 0.108E-02 0.006323 0.147E-04 7186.4497
1235 -295.551707 0.121E-03 0.373566 0.108E-02 0.006322 0.147E-04 7192.5752
1238 -295.551703 0.121E-03 0.373527 0.108E-02 0.006321 0.147E-04 7199.0935
1252 -295.551700 0.120E-03 0.373516 0.107E-02 0.006321 0.145E-04 7215.9888
1256 -295.551693 0.119E-03 0.373448 0.106E-02 0.006320 0.144E-04 7219.0248
1257 -295.551698 0.119E-03 0.373509 0.106E-02 0.006320 0.144E-04 7222.2360
1264 -295.551703 0.118E-03 0.373561 0.106E-02 0.006321 0.144E-04 7226.6205
1272 -295.551715 0.118E-03 0.373671 0.106E-02 0.006322 0.143E-04 7234.5488
1276 -295.551720 0.118E-03 0.373725 0.105E-02 0.006322 0.143E-04 7247.2469
1280 -295.551729 0.118E-03 0.373804 0.105E-02 0.006324 0.143E-04 7249.8377
1297 -295.551742 0.117E-03 0.373926 0.105E-02 0.006325 0.142E-04 7263.7498
1300 -295.551740 0.117E-03 0.373909 0.104E-02 0.006325 0.142E-04 7269.1099
1302 -295.551737 0.117E-03 0.373870 0.104E-02 0.006324 0.141E-04 7271.3086
1306 -295.551749 0.117E-03 0.373983 0.104E-02 0.006326 0.141E-04 7274.7700
1314 -295.551756 0.116E-03 0.374032 0.104E-02 0.006327 0.141E-04 7282.5523
1327 -295.551749 0.116E-03 0.373966 0.103E-02 0.006326 0.140E-04 7296.2848
1330 -295.551748 0.115E-03 0.373964 0.103E-02 0.006326 0.140E-04 7297.6580
1339 -295.551752 0.115E-03 0.374017 0.103E-02 0.006326 0.140E-04 7298.9741
1342 -295.551750 0.115E-03 0.374009 0.103E-02 0.006326 0.140E-04 7312.1911
1346 -295.551759 0.115E-03 0.374081 0.103E-02 0.006327 0.139E-04 7316.8718
1349 -295.551757 0.115E-03 0.374065 0.103E-02 0.006327 0.139E-04 7320.2849
1353 -295.551760 0.114E-03 0.374086 0.102E-02 0.006327 0.139E-04 7322.6867
1361 -295.551757 0.114E-03 0.374062 0.102E-02 0.006327 0.138E-04 7331.6459
1372 -295.551766 0.114E-03 0.374117 0.102E-02 0.006328 0.138E-04 7342.9767
1373 -295.551767 0.114E-03 0.374118 0.102E-02 0.006329 0.138E-04 7345.8816
1387 -295.551768 0.113E-03 0.374138 0.101E-02 0.006329 0.137E-04 7359.5401
1391 -295.551747 0.112E-03 0.374010 0.100E-02 0.006325 0.135E-04 7364.0496
1392 -295.551745 0.112E-03 0.373983 0.100E-02 0.006325 0.135E-04 7372.2121
1407 -295.551744 0.111E-03 0.373981 0.996E-03 0.006325 0.134E-04 7380.0400
1419 -295.551744 0.111E-03 0.373980 0.991E-03 0.006325 0.134E-04 7388.8563
1420 -295.551745 0.111E-03 0.374001 0.990E-03 0.006325 0.134E-04 7390.9377
1421 -295.551741 0.110E-03 0.373970 0.990E-03 0.006324 0.134E-04 7394.2459
1435 -295.551753 0.110E-03 0.374060 0.984E-03 0.006326 0.133E-04 7407.4451
1440 -295.551755 0.110E-03 0.374080 0.982E-03 0.006326 0.133E-04 7411.0448
1441 -295.551751 0.110E-03 0.374048 0.982E-03 0.006326 0.133E-04 7412.2513
1444 -295.551747 0.110E-03 0.374014 0.981E-03 0.006325 0.133E-04 7417.7079
1447 -295.551751 0.109E-03 0.374046 0.979E-03 0.006326 0.132E-04 7419.9583
1457 -295.551745 0.109E-03 0.374005 0.974E-03 0.006325 0.132E-04 7435.9397
1467 -295.551737 0.108E-03 0.373902 0.970E-03 0.006324 0.131E-04 7443.2360
1483 -295.551749 0.108E-03 0.374030 0.965E-03 0.006326 0.131E-04 7456.7103
1487 -295.551746 0.108E-03 0.373997 0.964E-03 0.006325 0.130E-04 7459.6836
1489 -295.551749 0.108E-03 0.374035 0.964E-03 0.006326 0.130E-04 7461.0791
1495 -295.551742 0.108E-03 0.373958 0.962E-03 0.006325 0.130E-04 7465.7548
1496 -295.551746 0.108E-03 0.373997 0.962E-03 0.006325 0.130E-04 7469.4893
1506 -295.551742 0.107E-03 0.373962 0.959E-03 0.006325 0.130E-04 7472.5854
1515 -295.551737 0.107E-03 0.373898 0.955E-03 0.006324 0.129E-04 7483.4629
1516 -295.551740 0.107E-03 0.373933 0.955E-03 0.006325 0.129E-04 7485.5974
1523 -295.551742 0.107E-03 0.373958 0.954E-03 0.006325 0.129E-04 7490.8126
1530 -295.551755 0.106E-03 0.374077 0.951E-03 0.006326 0.129E-04 7497.7003
1536 -295.551760 0.106E-03 0.374143 0.952E-03 0.006327 0.129E-04 7504.9888
1540 -295.551769 0.106E-03 0.374205 0.950E-03 0.006328 0.128E-04 7507.8247
1546 -295.551763 0.106E-03 0.374160 0.949E-03 0.006327 0.129E-04 7520.2442
1574 -295.551781 0.105E-03 0.374366 0.942E-03 0.006329 0.127E-04 7528.6679
1579 -295.551785 0.105E-03 0.374398 0.940E-03 0.006329 0.126E-04 7530.4850
1594 -295.551776 0.104E-03 0.374287 0.935E-03 0.006328 0.126E-04 7538.5036
1630 -295.551765 0.103E-03 0.374193 0.926E-03 0.006327 0.125E-04 7550.3927
1638 -295.551778 0.103E-03 0.374319 0.925E-03 0.006329 0.125E-04 7557.0651
1651 -295.551776 0.103E-03 0.374327 0.920E-03 0.006328 0.124E-04 7563.0513
1664 -295.551778 0.102E-03 0.374348 0.914E-03 0.006328 0.123E-04 7565.0607
1696 -295.551789 0.101E-03 0.374453 0.907E-03 0.006329 0.122E-04 7581.9031
1721 -295.551793 0.100E-03 0.374450 0.898E-03 0.006330 0.121E-04 7583.9062
1741 -295.551784 0.996E-04 0.374381 0.893E-03 0.006329 0.120E-04 7587.6527
1754 -295.551789 0.975E-04 0.374411 0.876E-03 0.006330 0.117E-04 7602.6405
1770 -295.551774 0.969E-04 0.374262 0.871E-03 0.006328 0.117E-04 7609.2636
1787 -295.551786 0.965E-04 0.374360 0.867E-03 0.006330 0.116E-04 7614.6598
1792 -295.551792 0.963E-04 0.374433 0.866E-03 0.006330 0.116E-04 7620.1585
1838 -295.551807 0.952E-04 0.374554 0.855E-03 0.006332 0.115E-04 7630.0833
1847 -295.551800 0.951E-04 0.374494 0.854E-03 0.006331 0.115E-04 7631.7622
1890 -295.551807 0.942E-04 0.374557 0.847E-03 0.006332 0.113E-04 7633.6714
1891 -295.551807 0.941E-04 0.374558 0.846E-03 0.006332 0.113E-04 7652.9922
1907 -295.551805 0.935E-04 0.374562 0.841E-03 0.006332 0.113E-04 7654.8993
1948 -295.551824 0.924E-04 0.374713 0.831E-03 0.006334 0.111E-04 7656.3800
1952 -295.551824 0.923E-04 0.374704 0.830E-03 0.006334 0.111E-04 7658.2319
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.333865141003955E-003
-------
.. >>>>> [ RES MEM : 9.965595 GB ] [ VIRT MEM : 20.863380 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174665.982773 s ] [ CPU TIME: 7255019.379289 s ] <<<<< ..
* Number of generators 10485733
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.891125 GB ] [ VIRT MEM : 20.788181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174666.245851 s ] [ CPU TIME: 7255019.641655 s ] <<<<< ..
* Number of selectors 10485733
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9614535287907460
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.50439580
# PT2 -0.04742279 0.00009167
# rPT2 -0.04712431 0.00009110
#
# E+PT2 -295.55181858 0.00009167
# E+rPT2 -295.55152011 0.00009110
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 3.477013428470499E-003
E = -295.504395796510
Variance = 0.374648054193796 +/- 8.243707926472281E-004
PT norm = 7.958558375110379E-002 +/- 6.941438289221318E-005
PT2 = -4.742278782147824E-002 +/- 9.167226068730081E-005
rPT2 = -4.712430880464659E-002 +/- 9.109527549731820E-005
E+PT2 = -295.551818584331 +/- 9.167226068730081E-005
E+rPT2 = -295.551520105315 +/- 9.109527549731820E-005
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.82907909874
Vee = 312.175375540585
Vecp = 0.000000000000000E+000
T = 295.291633378631
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0546 -295.57597119
-0.0633 -295.57367815
-0.0727 -295.57344055
-0.0831 -295.57291821
-0.0949 -295.57185909
-0.1076 -295.57123250
-0.1229 -295.57033924
=========== ===================
* Number of unique alpha determinants 1009693
* Number of unique beta determinants 1009643
.. >>>>> [ RES MEM : 14.226849 GB ] [ VIRT MEM : 24.952503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175100.957420 s ] [ CPU TIME: 7258492.257835 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 -295.5043957965 0.003477 0.145E-02
1 -295.5142550392 0.002969 0.130E-03
2 -295.5144706819 0.002977 0.106E-04
3 -295.5145024954 0.002997 0.209E-05
4 -295.5145114423 0.002996 0.664E-06
5 -295.5145144143 0.002991 0.190E-06
6 -295.5145152491 0.002990 0.494E-07
7 -295.5145154583 0.002990 0.125E-07
8 -295.5145155069 0.002989 0.307E-08
9 -295.5145155193 0.002988 0.729E-09
10 -295.5145155222 0.002987 0.181E-09
11 -295.5145155229 0.002987 0.487E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 36.611885 GB ] [ VIRT MEM : 50.065708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178279.304928 s ] [ CPU TIME: 7274233.871030 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.643082 GB ] [ VIRT MEM : 24.281998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178281.642701 s ] [ CPU TIME: 7274236.182830 s ] <<<<< ..
* Energy of state 1 -295.5145155229173
* S^2 of state 1 0.2987147136256788E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 13.634407 GB ] [ VIRT MEM : 24.281998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178419.138080 s ] [ CPU TIME: 7275152.720662 s ] <<<<< ..
* Number of generators 20971436
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.925861 GB ] [ VIRT MEM : 24.755981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178431.201264 s ] [ CPU TIME: 7275407.308515 s ] <<<<< ..
* Number of selectors 20971436
* pt2_n_tasks_max 870
* PT2 Energy denominator -295.5145155229173
.. >>>>> [ RES MEM : 16.780598 GB ] [ VIRT MEM : 27.593288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178446.888976 s ] [ CPU TIME: 7276688.347091 s ] <<<<< ..
* Number of generators 20971436
* Number of comb teeth 100
.. >>>>> [ RES MEM : 16.780598 GB ] [ VIRT MEM : 27.593288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178447.314254 s ] [ CPU TIME: 7276688.772159 s ] <<<<< ..
* Number of selectors 20971436
* pt2_n_tasks_max 870
* Number of tasks 21537108
* Number of fragmented tasks 10471
* Number of threads for PT2 128
* Memory (Gb) 47.17723226442933
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.559100 0.496E-02 0.372631 0.473E-01 0.005658 0.542E-03 1916.3338
4 -295.557613 0.370E-02 0.364418 0.330E-01 0.005423 0.446E-03 2305.7450
5 -295.556297 0.313E-02 0.350022 0.293E-01 0.005300 0.361E-03 2628.6112
6 -295.554749 0.300E-02 0.333810 0.291E-01 0.005146 0.333E-03 2980.7165
7 -295.554867 0.252E-02 0.332737 0.244E-01 0.005185 0.282E-03 3173.4798
8 -295.554732 0.217E-02 0.330137 0.212E-01 0.005186 0.243E-03 3471.1311
9 -295.554000 0.205E-02 0.322243 0.203E-01 0.005119 0.224E-03 3713.7276
10 -295.554662 0.195E-02 0.326703 0.186E-01 0.005214 0.224E-03 3757.9388
11 -295.554619 0.176E-02 0.325889 0.168E-01 0.005215 0.201E-03 3806.2172
12 -295.554689 0.160E-02 0.327496 0.154E-01 0.005209 0.184E-03 3895.4159
13 -295.555590 0.174E-02 0.335418 0.163E-01 0.005312 0.199E-03 3945.0504
14 -295.556125 0.170E-02 0.339013 0.155E-01 0.005390 0.201E-03 4127.6495
15 -295.556409 0.160E-02 0.341430 0.146E-01 0.005426 0.191E-03 4254.7573
16 -295.555534 0.174E-02 0.333793 0.157E-01 0.005321 0.207E-03 4280.5509
17 -295.555839 0.166E-02 0.336554 0.150E-01 0.005357 0.198E-03 4306.0292
18 -295.555422 0.162E-02 0.332493 0.147E-01 0.005313 0.191E-03 4358.4520
19 -295.555276 0.154E-02 0.331582 0.140E-01 0.005290 0.182E-03 4527.0403
20 -295.555316 0.146E-02 0.332505 0.133E-01 0.005286 0.173E-03 4681.6033
21 -295.555484 0.140E-02 0.333772 0.127E-01 0.005310 0.166E-03 4684.4554
22 -295.555506 0.133E-02 0.333852 0.121E-01 0.005313 0.158E-03 4754.1301
23 -295.555564 0.127E-02 0.334399 0.115E-01 0.005318 0.151E-03 4782.0117
24 -295.555576 0.122E-02 0.334859 0.110E-01 0.005315 0.145E-03 4856.5975
25 -295.555548 0.117E-02 0.334859 0.106E-01 0.005307 0.139E-03 4885.5234
26 -295.555474 0.113E-02 0.334170 0.102E-01 0.005298 0.134E-03 4923.8105
27 -295.555428 0.108E-02 0.333197 0.984E-02 0.005301 0.129E-03 5073.5127
28 -295.555504 0.105E-02 0.334635 0.959E-02 0.005300 0.124E-03 5175.3276
29 -295.555405 0.102E-02 0.333652 0.933E-02 0.005290 0.121E-03 5250.1109
30 -295.555205 0.100E-02 0.331652 0.923E-02 0.005269 0.119E-03 5362.5955
31 -295.555005 0.990E-03 0.329772 0.911E-02 0.005247 0.117E-03 5393.7564
32 -295.555097 0.963E-03 0.330582 0.886E-02 0.005256 0.113E-03 5452.6428
33 -295.554794 0.981E-03 0.327724 0.905E-02 0.005223 0.115E-03 5495.5115
34 -295.554667 0.960E-03 0.326822 0.883E-02 0.005206 0.113E-03 5565.7880
35 -295.554558 0.937E-03 0.325703 0.864E-02 0.005195 0.110E-03 5598.0508
36 -295.554430 0.920E-03 0.324373 0.850E-02 0.005183 0.107E-03 5643.1907
37 -295.554598 0.911E-03 0.326437 0.853E-02 0.005195 0.105E-03 5705.1694
38 -295.554789 0.907E-03 0.328154 0.848E-02 0.005217 0.104E-03 5717.8153
39 -295.554891 0.889E-03 0.329211 0.833E-02 0.005227 0.102E-03 5745.1462
40 -295.554952 0.869E-03 0.329588 0.813E-02 0.005236 0.100E-03 5754.4266
41 -295.554809 0.859E-03 0.328301 0.803E-02 0.005220 0.990E-04 5823.5428
42 -295.554591 0.867E-03 0.326278 0.810E-02 0.005195 0.997E-04 5847.5729
43 -295.554414 0.864E-03 0.324613 0.808E-02 0.005175 0.992E-04 5915.3350
44 -295.554433 0.844E-03 0.324750 0.790E-02 0.005178 0.970E-04 5924.0028
45 -295.554396 0.826E-03 0.324337 0.773E-02 0.005175 0.948E-04 5936.7348
46 -295.554341 0.810E-03 0.323810 0.758E-02 0.005169 0.930E-04 5976.8232
47 -295.554410 0.796E-03 0.324513 0.745E-02 0.005175 0.912E-04 6014.8627
48 -295.554349 0.780E-03 0.324038 0.728E-02 0.005167 0.897E-04 6019.4669
49 -295.554365 0.764E-03 0.324353 0.714E-02 0.005167 0.878E-04 6074.7421
50 -295.554332 0.749E-03 0.323845 0.701E-02 0.005166 0.861E-04 6104.3359
51 -295.554322 0.734E-03 0.323703 0.687E-02 0.005165 0.844E-04 6140.6975
52 -295.554399 0.724E-03 0.324147 0.675E-02 0.005177 0.836E-04 6177.6109
53 -295.554441 0.712E-03 0.324878 0.667E-02 0.005178 0.820E-04 6189.2135
54 -295.554477 0.700E-03 0.325345 0.657E-02 0.005180 0.805E-04 6206.8379
55 -295.554616 0.701E-03 0.326609 0.657E-02 0.005196 0.806E-04 6253.1173
56 -295.554825 0.719E-03 0.328882 0.683E-02 0.005215 0.815E-04 6257.6428
57 -295.554794 0.707E-03 0.328720 0.671E-02 0.005210 0.802E-04 6265.9229
58 -295.554928 0.707E-03 0.329996 0.672E-02 0.005225 0.803E-04 6283.7291
60 -295.555007 0.695E-03 0.330976 0.658E-02 0.005230 0.790E-04 6302.3531
61 -295.554990 0.684E-03 0.330969 0.647E-02 0.005226 0.778E-04 6349.5810
62 -295.554964 0.673E-03 0.330724 0.637E-02 0.005224 0.766E-04 6373.8153
63 -295.554847 0.672E-03 0.329503 0.639E-02 0.005212 0.762E-04 6381.3396
64 -295.554868 0.663E-03 0.329488 0.629E-02 0.005217 0.752E-04 6389.1072
65 -295.554715 0.670E-03 0.327996 0.637E-02 0.005201 0.756E-04 6428.5726
66 -295.554724 0.660E-03 0.327911 0.628E-02 0.005204 0.746E-04 6433.2937
67 -295.554781 0.652E-03 0.328607 0.622E-02 0.005209 0.736E-04 6452.2265
68 -295.554802 0.643E-03 0.328747 0.613E-02 0.005211 0.725E-04 6464.6911
69 -295.554820 0.634E-03 0.328937 0.604E-02 0.005213 0.715E-04 6484.8467
71 -295.554818 0.640E-03 0.328843 0.607E-02 0.005213 0.724E-04 6551.4688
73 -295.554917 0.630E-03 0.329741 0.596E-02 0.005225 0.715E-04 6553.6519
74 -295.554937 0.623E-03 0.330027 0.590E-02 0.005226 0.705E-04 6578.9341
75 -295.555034 0.622E-03 0.331002 0.590E-02 0.005236 0.703E-04 6618.8739
76 -295.555036 0.614E-03 0.331102 0.582E-02 0.005235 0.693E-04 6648.4576
78 -295.555150 0.608E-03 0.331695 0.570E-02 0.005254 0.701E-04 6702.7096
79 -295.555028 0.613E-03 0.330720 0.571E-02 0.005238 0.710E-04 6710.6954
80 -295.555109 0.610E-03 0.331513 0.570E-02 0.005247 0.706E-04 6739.2857
82 -295.555016 0.599E-03 0.330586 0.559E-02 0.005237 0.694E-04 6761.1840
83 -295.554913 0.601E-03 0.329672 0.560E-02 0.005225 0.696E-04 6787.9939
84 -295.555025 0.604E-03 0.330582 0.561E-02 0.005239 0.702E-04 6812.3092
85 -295.555053 0.598E-03 0.330613 0.554E-02 0.005245 0.697E-04 6828.1873
86 -295.555138 0.597E-03 0.331391 0.553E-02 0.005255 0.695E-04 6839.4744
87 -295.555102 0.591E-03 0.331131 0.547E-02 0.005250 0.689E-04 6893.4258
89 -295.555115 0.578E-03 0.331135 0.535E-02 0.005253 0.675E-04 6918.5823
91 -295.554957 0.577E-03 0.329638 0.535E-02 0.005236 0.671E-04 6942.1430
92 -295.554949 0.571E-03 0.329473 0.529E-02 0.005236 0.664E-04 6983.2085
93 -295.554958 0.565E-03 0.329591 0.524E-02 0.005236 0.657E-04 7005.3321
94 -295.554969 0.559E-03 0.329819 0.518E-02 0.005236 0.650E-04 7007.3096
96 -295.554959 0.555E-03 0.329480 0.514E-02 0.005238 0.647E-04 7021.9480
97 -295.554916 0.551E-03 0.329084 0.510E-02 0.005233 0.642E-04 7073.1320
98 -295.554830 0.552E-03 0.328257 0.512E-02 0.005224 0.642E-04 7093.7886
99 -295.554858 0.547E-03 0.328489 0.507E-02 0.005227 0.636E-04 7096.0675
100 -295.554876 0.542E-03 0.328653 0.502E-02 0.005229 0.630E-04 7099.6358
103 -295.554908 0.526E-03 0.329282 0.489E-02 0.005229 0.612E-04 7162.6279
104 -295.554890 0.522E-03 0.329048 0.485E-02 0.005227 0.606E-04 7184.7268
105 -295.554876 0.517E-03 0.328895 0.481E-02 0.005226 0.600E-04 7197.0965
107 -295.554824 0.508E-03 0.328328 0.473E-02 0.005221 0.590E-04 7241.7607
108 -295.554855 0.505E-03 0.328532 0.469E-02 0.005225 0.587E-04 7249.5080
109 -295.554864 0.500E-03 0.328679 0.465E-02 0.005226 0.581E-04 7252.3430
110 -295.554881 0.496E-03 0.328804 0.461E-02 0.005227 0.576E-04 7273.8605
111 -295.554842 0.492E-03 0.328412 0.458E-02 0.005224 0.572E-04 7284.9460
112 -295.554780 0.492E-03 0.327852 0.458E-02 0.005216 0.572E-04 7289.6330
113 -295.554766 0.488E-03 0.327704 0.454E-02 0.005215 0.567E-04 7342.1122
114 -295.554686 0.490E-03 0.326932 0.457E-02 0.005206 0.568E-04 7362.2731
115 -295.554717 0.487E-03 0.327222 0.453E-02 0.005209 0.564E-04 7368.6553
117 -295.554783 0.483E-03 0.327698 0.448E-02 0.005218 0.562E-04 7379.1938
118 -295.554837 0.482E-03 0.328148 0.447E-02 0.005225 0.561E-04 7432.6458
120 -295.554948 0.480E-03 0.328939 0.443E-02 0.005240 0.562E-04 7452.9016
122 -295.555069 0.481E-03 0.330062 0.445E-02 0.005253 0.560E-04 7466.1865
123 -295.555081 0.477E-03 0.330288 0.442E-02 0.005253 0.555E-04 7524.4659
124 -295.555092 0.474E-03 0.330366 0.438E-02 0.005254 0.551E-04 7543.8310
125 -295.555027 0.474E-03 0.329793 0.438E-02 0.005247 0.552E-04 7556.7879
126 -295.555050 0.471E-03 0.330017 0.436E-02 0.005249 0.548E-04 7612.4330
127 -295.555090 0.469E-03 0.330349 0.433E-02 0.005254 0.546E-04 7615.3306
128 -295.555103 0.465E-03 0.330595 0.431E-02 0.005254 0.542E-04 7635.3691
131 -295.555058 0.456E-03 0.330196 0.422E-02 0.005249 0.531E-04 7652.9089
132 -295.555063 0.453E-03 0.330234 0.419E-02 0.005250 0.526E-04 7655.1465
133 -295.554996 0.455E-03 0.329574 0.421E-02 0.005243 0.527E-04 7683.0259
134 -295.555017 0.452E-03 0.329806 0.419E-02 0.005244 0.524E-04 7705.3560
135 -295.555065 0.451E-03 0.330241 0.418E-02 0.005250 0.523E-04 7726.6215
137 -295.555028 0.445E-03 0.329849 0.413E-02 0.005246 0.516E-04 7776.2758
138 -295.554989 0.444E-03 0.329555 0.411E-02 0.005241 0.515E-04 7801.0250
141 -295.554967 0.436E-03 0.329313 0.404E-02 0.005239 0.505E-04 7815.6982
142 -295.554970 0.433E-03 0.329286 0.402E-02 0.005240 0.502E-04 7825.8605
143 -295.554909 0.434E-03 0.328797 0.402E-02 0.005232 0.504E-04 7879.0878
144 -295.554913 0.431E-03 0.328789 0.399E-02 0.005233 0.501E-04 7890.9505
145 -295.554939 0.429E-03 0.328989 0.397E-02 0.005237 0.499E-04 7899.9357
146 -295.554920 0.426E-03 0.328830 0.394E-02 0.005234 0.496E-04 7905.5491
147 -295.554922 0.423E-03 0.328894 0.392E-02 0.005234 0.492E-04 7951.2512
148 -295.554875 0.423E-03 0.328501 0.391E-02 0.005228 0.493E-04 7954.2115
149 -295.554856 0.421E-03 0.328371 0.388E-02 0.005225 0.490E-04 7989.4045
150 -295.554857 0.418E-03 0.328463 0.386E-02 0.005224 0.487E-04 7996.1813
152 -295.554861 0.413E-03 0.328506 0.381E-02 0.005225 0.481E-04 8043.0035
153 -295.554836 0.411E-03 0.328264 0.380E-02 0.005222 0.479E-04 8066.7259
154 -295.554851 0.409E-03 0.328270 0.377E-02 0.005225 0.477E-04 8086.1388
155 -295.554866 0.406E-03 0.328436 0.375E-02 0.005227 0.474E-04 8096.3787
156 -295.554856 0.404E-03 0.328313 0.373E-02 0.005226 0.471E-04 8133.3064
157 -295.554859 0.401E-03 0.328470 0.371E-02 0.005225 0.468E-04 8160.9899
158 -295.554862 0.399E-03 0.328511 0.369E-02 0.005225 0.465E-04 8170.2191
159 -295.554836 0.397E-03 0.328334 0.367E-02 0.005221 0.464E-04 8176.6530
160 -295.554827 0.395E-03 0.328240 0.365E-02 0.005220 0.461E-04 8232.0997
162 -295.554831 0.393E-03 0.328321 0.363E-02 0.005220 0.458E-04 8242.9539
163 -295.554829 0.390E-03 0.328303 0.361E-02 0.005220 0.455E-04 8263.7784
167 -295.554855 0.382E-03 0.328662 0.353E-02 0.005221 0.447E-04 8286.5578
168 -295.554837 0.381E-03 0.328546 0.351E-02 0.005218 0.445E-04 8321.5461
169 -295.554783 0.382E-03 0.328031 0.353E-02 0.005212 0.446E-04 8340.2032
170 -295.554839 0.384E-03 0.328495 0.354E-02 0.005219 0.449E-04 8353.4955
171 -295.554865 0.383E-03 0.328812 0.353E-02 0.005221 0.447E-04 8370.2680
172 -295.554843 0.381E-03 0.328571 0.352E-02 0.005219 0.445E-04 8423.4341
173 -295.554855 0.379E-03 0.328718 0.350E-02 0.005220 0.442E-04 8431.3522
174 -295.554861 0.377E-03 0.328783 0.348E-02 0.005221 0.440E-04 8444.3584
175 -295.554912 0.378E-03 0.329225 0.349E-02 0.005227 0.441E-04 8445.4754
176 -295.554908 0.376E-03 0.329159 0.347E-02 0.005227 0.439E-04 8486.6675
177 -295.554868 0.376E-03 0.328777 0.347E-02 0.005222 0.439E-04 8502.8419
179 -295.554855 0.372E-03 0.328555 0.344E-02 0.005222 0.434E-04 8513.1263
180 -295.554823 0.371E-03 0.328294 0.343E-02 0.005218 0.433E-04 8532.5372
181 -295.554791 0.370E-03 0.328019 0.342E-02 0.005214 0.433E-04 8536.6003
182 -295.554799 0.368E-03 0.328056 0.340E-02 0.005216 0.430E-04 8543.5991
184 -295.554797 0.371E-03 0.328027 0.342E-02 0.005216 0.432E-04 8574.0035
185 -295.554809 0.369E-03 0.328136 0.341E-02 0.005217 0.430E-04 8586.7803
186 -295.554819 0.367E-03 0.328209 0.339E-02 0.005218 0.428E-04 8605.2292
187 -295.554828 0.365E-03 0.328293 0.337E-02 0.005219 0.426E-04 8613.0379
188 -295.554832 0.363E-03 0.328330 0.336E-02 0.005220 0.424E-04 8628.0707
190 -295.554830 0.360E-03 0.328275 0.332E-02 0.005220 0.419E-04 8664.4371
191 -295.554794 0.360E-03 0.328006 0.332E-02 0.005215 0.420E-04 8694.3752
192 -295.554766 0.359E-03 0.327759 0.331E-02 0.005212 0.419E-04 8722.2723
194 -295.554812 0.357E-03 0.328330 0.331E-02 0.005215 0.416E-04 8765.9150
196 -295.554832 0.354E-03 0.328585 0.328E-02 0.005217 0.412E-04 8769.3532
197 -295.554839 0.352E-03 0.328657 0.326E-02 0.005217 0.410E-04 8787.4255
198 -295.554860 0.351E-03 0.328913 0.326E-02 0.005219 0.408E-04 8808.2005
199 -295.554845 0.350E-03 0.328853 0.324E-02 0.005216 0.407E-04 8811.0696
202 -295.554836 0.345E-03 0.328917 0.320E-02 0.005213 0.402E-04 8822.0682
203 -295.554840 0.343E-03 0.328991 0.318E-02 0.005213 0.400E-04 8859.1624
204 -295.554842 0.342E-03 0.328970 0.317E-02 0.005214 0.398E-04 8865.2537
205 -295.554801 0.342E-03 0.328619 0.317E-02 0.005209 0.400E-04 8866.9101
206 -295.554791 0.341E-03 0.328501 0.316E-02 0.005208 0.398E-04 8877.8725
207 -295.554791 0.339E-03 0.328512 0.314E-02 0.005208 0.396E-04 8902.1343
212 -295.554789 0.333E-03 0.328415 0.309E-02 0.005209 0.389E-04 8904.7352
213 -295.554789 0.332E-03 0.328402 0.308E-02 0.005209 0.388E-04 8947.1986
214 -295.554767 0.331E-03 0.328224 0.307E-02 0.005206 0.387E-04 8956.3592
215 -295.554758 0.330E-03 0.328192 0.305E-02 0.005204 0.386E-04 8981.7712
216 -295.554770 0.328E-03 0.328297 0.304E-02 0.005206 0.384E-04 8990.9540
218 -295.554777 0.325E-03 0.328473 0.301E-02 0.005205 0.380E-04 9041.4930
219 -295.554778 0.324E-03 0.328409 0.300E-02 0.005206 0.379E-04 9044.7699
220 -295.554768 0.323E-03 0.328319 0.299E-02 0.005205 0.377E-04 9059.1198
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1216 -295.554756 0.127E-03 0.327095 0.115E-02 0.005221 0.150E-04 14272.7112
1217 -295.554747 0.127E-03 0.327020 0.116E-02 0.005220 0.151E-04 14275.9390
1218 -295.554743 0.127E-03 0.326985 0.116E-02 0.005220 0.151E-04 14277.0674
1225 -295.554747 0.126E-03 0.327063 0.115E-02 0.005220 0.150E-04 14289.3111
1231 -295.554742 0.126E-03 0.326996 0.115E-02 0.005219 0.150E-04 14313.6968
1238 -295.554746 0.126E-03 0.327032 0.114E-02 0.005220 0.149E-04 14317.4904
1246 -295.554716 0.124E-03 0.326807 0.113E-02 0.005216 0.147E-04 14345.3047
1252 -295.554722 0.124E-03 0.326839 0.113E-02 0.005217 0.147E-04 14357.7494
1254 -295.554713 0.124E-03 0.326751 0.113E-02 0.005216 0.147E-04 14370.8898
1261 -295.554719 0.123E-03 0.326811 0.113E-02 0.005216 0.146E-04 14376.6389
1270 -295.554737 0.123E-03 0.326974 0.112E-02 0.005218 0.146E-04 14398.0103
1271 -295.554738 0.123E-03 0.326986 0.112E-02 0.005218 0.146E-04 14415.8018
1283 -295.554749 0.123E-03 0.327065 0.112E-02 0.005220 0.145E-04 14433.0988
1288 -295.554744 0.122E-03 0.327052 0.111E-02 0.005219 0.145E-04 14448.3952
1292 -295.554734 0.122E-03 0.326961 0.111E-02 0.005218 0.145E-04 14455.1464
1295 -295.554733 0.122E-03 0.326954 0.111E-02 0.005218 0.145E-04 14459.7683
1297 -295.554739 0.122E-03 0.326999 0.111E-02 0.005218 0.144E-04 14475.2398
1307 -295.554746 0.121E-03 0.327075 0.111E-02 0.005219 0.144E-04 14485.8069
1310 -295.554742 0.121E-03 0.327032 0.110E-02 0.005219 0.144E-04 14489.1053
1312 -295.554745 0.121E-03 0.327075 0.110E-02 0.005219 0.144E-04 14494.4341
1316 -295.554751 0.121E-03 0.327129 0.110E-02 0.005220 0.143E-04 14507.5847
1324 -295.554738 0.120E-03 0.327044 0.110E-02 0.005218 0.143E-04 14521.6149
1330 -295.554738 0.120E-03 0.327036 0.109E-02 0.005218 0.142E-04 14534.8311
1331 -295.554737 0.120E-03 0.327032 0.109E-02 0.005218 0.142E-04 14538.1898
1335 -295.554733 0.120E-03 0.326999 0.109E-02 0.005217 0.142E-04 14551.4550
1344 -295.554734 0.119E-03 0.327001 0.109E-02 0.005217 0.142E-04 14562.9204
1347 -295.554731 0.119E-03 0.326966 0.109E-02 0.005217 0.141E-04 14574.7089
1349 -295.554726 0.119E-03 0.326935 0.109E-02 0.005216 0.141E-04 14577.6513
1351 -295.554728 0.119E-03 0.326947 0.108E-02 0.005217 0.141E-04 14601.3138
1365 -295.554755 0.118E-03 0.327152 0.108E-02 0.005220 0.140E-04 14610.5914
1370 -295.554754 0.118E-03 0.327150 0.108E-02 0.005220 0.140E-04 14622.5818
1371 -295.554755 0.118E-03 0.327157 0.108E-02 0.005220 0.140E-04 14625.9510
1375 -295.554763 0.118E-03 0.327223 0.108E-02 0.005221 0.140E-04 14638.6520
1376 -295.554760 0.118E-03 0.327196 0.108E-02 0.005221 0.140E-04 14645.6585
1381 -295.554762 0.118E-03 0.327237 0.107E-02 0.005221 0.139E-04 14658.1331
1386 -295.554770 0.118E-03 0.327313 0.107E-02 0.005222 0.139E-04 14660.0024
1387 -295.554770 0.117E-03 0.327315 0.107E-02 0.005222 0.139E-04 14663.9136
1388 -295.554770 0.117E-03 0.327321 0.107E-02 0.005222 0.139E-04 14666.9190
1400 -295.554761 0.117E-03 0.327216 0.106E-02 0.005221 0.138E-04 14691.1130
1405 -295.554771 0.116E-03 0.327307 0.106E-02 0.005222 0.138E-04 14697.2327
1411 -295.554767 0.116E-03 0.327289 0.106E-02 0.005221 0.137E-04 14710.9912
1412 -295.554764 0.116E-03 0.327263 0.106E-02 0.005221 0.137E-04 14715.1977
1419 -295.554762 0.116E-03 0.327244 0.106E-02 0.005221 0.137E-04 14726.4965
1422 -295.554762 0.115E-03 0.327255 0.105E-02 0.005221 0.137E-04 14732.5483
1428 -295.554762 0.115E-03 0.327212 0.105E-02 0.005221 0.136E-04 14751.4021
1431 -295.554760 0.115E-03 0.327201 0.105E-02 0.005221 0.136E-04 14752.9614
1432 -295.554765 0.115E-03 0.327238 0.105E-02 0.005222 0.137E-04 14755.3472
1442 -295.554756 0.115E-03 0.327170 0.105E-02 0.005221 0.136E-04 14775.7916
1444 -295.554761 0.115E-03 0.327216 0.105E-02 0.005221 0.136E-04 14779.4302
1446 -295.554763 0.115E-03 0.327237 0.105E-02 0.005221 0.136E-04 14789.8370
1454 -295.554774 0.114E-03 0.327340 0.104E-02 0.005223 0.135E-04 14800.0991
1456 -295.554776 0.114E-03 0.327366 0.104E-02 0.005223 0.135E-04 14806.5208
1462 -295.554764 0.114E-03 0.327256 0.104E-02 0.005221 0.135E-04 14816.4886
1465 -295.554776 0.114E-03 0.327358 0.104E-02 0.005223 0.135E-04 14822.2098
1472 -295.554771 0.114E-03 0.327287 0.104E-02 0.005222 0.135E-04 14847.1187
1487 -295.554761 0.113E-03 0.327202 0.103E-02 0.005221 0.134E-04 14862.4035
1490 -295.554754 0.113E-03 0.327144 0.103E-02 0.005220 0.134E-04 14868.0927
1495 -295.554754 0.113E-03 0.327176 0.103E-02 0.005220 0.134E-04 14877.1947
1499 -295.554761 0.113E-03 0.327248 0.103E-02 0.005221 0.133E-04 14887.8463
1503 -295.554768 0.112E-03 0.327316 0.103E-02 0.005221 0.133E-04 14894.8952
1508 -295.554768 0.112E-03 0.327320 0.102E-02 0.005222 0.133E-04 14905.5025
1511 -295.554775 0.112E-03 0.327382 0.103E-02 0.005222 0.133E-04 14910.7506
1523 -295.554785 0.111E-03 0.327477 0.101E-02 0.005223 0.131E-04 14931.7205
1525 -295.554789 0.111E-03 0.327523 0.101E-02 0.005224 0.131E-04 14941.2130
1533 -295.554791 0.110E-03 0.327534 0.101E-02 0.005224 0.130E-04 14950.0835
1536 -295.554799 0.110E-03 0.327607 0.101E-02 0.005225 0.131E-04 14957.4327
1542 -295.554795 0.110E-03 0.327591 0.101E-02 0.005224 0.130E-04 14964.7944
1547 -295.554809 0.110E-03 0.327732 0.101E-02 0.005226 0.130E-04 14975.4866
1552 -295.554809 0.110E-03 0.327705 0.101E-02 0.005226 0.130E-04 14992.9008
1557 -295.554815 0.110E-03 0.327784 0.100E-02 0.005226 0.130E-04 14999.7071
1573 -295.554832 0.109E-03 0.327916 0.998E-03 0.005229 0.129E-04 15018.5095
1575 -295.554837 0.109E-03 0.327969 0.998E-03 0.005229 0.129E-04 15024.4171
1577 -295.554840 0.109E-03 0.327993 0.997E-03 0.005229 0.129E-04 15032.7728
1579 -295.554835 0.109E-03 0.327950 0.996E-03 0.005229 0.129E-04 15037.3179
1589 -295.554838 0.108E-03 0.327943 0.992E-03 0.005230 0.128E-04 15046.1223
1594 -295.554834 0.108E-03 0.327895 0.991E-03 0.005229 0.128E-04 15053.2244
1600 -295.554838 0.108E-03 0.327945 0.991E-03 0.005230 0.128E-04 15070.2845
1611 -295.554824 0.108E-03 0.327805 0.987E-03 0.005228 0.127E-04 15081.4163
1614 -295.554825 0.108E-03 0.327801 0.985E-03 0.005229 0.127E-04 15087.8823
1624 -295.554816 0.107E-03 0.327707 0.983E-03 0.005228 0.127E-04 15105.1770
1627 -295.554818 0.107E-03 0.327711 0.982E-03 0.005228 0.127E-04 15112.6471
1632 -295.554811 0.107E-03 0.327678 0.980E-03 0.005227 0.127E-04 15123.3373
1634 -295.554823 0.107E-03 0.327790 0.983E-03 0.005228 0.127E-04 15130.3676
1640 -295.554819 0.107E-03 0.327759 0.979E-03 0.005228 0.127E-04 15135.9415
1644 -295.554813 0.107E-03 0.327699 0.978E-03 0.005227 0.126E-04 15142.4481
1654 -295.554804 0.106E-03 0.327644 0.974E-03 0.005226 0.126E-04 15159.3280
1661 -295.554807 0.106E-03 0.327655 0.973E-03 0.005226 0.126E-04 15168.9707
1665 -295.554808 0.106E-03 0.327661 0.971E-03 0.005226 0.126E-04 15175.2506
1675 -295.554802 0.106E-03 0.327613 0.972E-03 0.005226 0.126E-04 15194.2518
1680 -295.554802 0.106E-03 0.327613 0.970E-03 0.005226 0.125E-04 15201.3261
1686 -295.554800 0.106E-03 0.327592 0.968E-03 0.005225 0.125E-04 15212.0917
1690 -295.554800 0.106E-03 0.327597 0.966E-03 0.005225 0.125E-04 15215.8027
1693 -295.554797 0.105E-03 0.327569 0.965E-03 0.005225 0.125E-04 15221.8357
1697 -295.554794 0.105E-03 0.327547 0.963E-03 0.005225 0.124E-04 15230.9582
1707 -295.554787 0.105E-03 0.327480 0.961E-03 0.005224 0.124E-04 15244.8824
1720 -295.554788 0.105E-03 0.327490 0.959E-03 0.005224 0.123E-04 15250.6385
1729 -295.554789 0.104E-03 0.327503 0.955E-03 0.005224 0.123E-04 15259.7781
1757 -295.554785 0.103E-03 0.327505 0.948E-03 0.005223 0.122E-04 15279.8469
1767 -295.554779 0.103E-03 0.327441 0.945E-03 0.005222 0.122E-04 15294.3349
1780 -295.554766 0.103E-03 0.327312 0.942E-03 0.005221 0.121E-04 15325.9440
1841 -295.554781 0.101E-03 0.327474 0.923E-03 0.005223 0.119E-04 15335.1703
1850 -295.554781 0.100E-03 0.327469 0.919E-03 0.005223 0.118E-04 15341.2859
1853 -295.554778 0.100E-03 0.327444 0.918E-03 0.005222 0.118E-04 15343.8977
1881 -295.554767 0.992E-04 0.327355 0.909E-03 0.005221 0.117E-04 15366.4368
1901 -295.554764 0.986E-04 0.327341 0.903E-03 0.005221 0.116E-04 15380.6293
1911 -295.554763 0.983E-04 0.327317 0.901E-03 0.005221 0.116E-04 15388.6686
1918 -295.554774 0.981E-04 0.327411 0.899E-03 0.005222 0.116E-04 15389.7194
1928 -295.554754 0.969E-04 0.327249 0.891E-03 0.005219 0.114E-04 15397.3118
1951 -295.554770 0.962E-04 0.327401 0.884E-03 0.005221 0.113E-04 15415.9579
1953 -295.554769 0.961E-04 0.327390 0.884E-03 0.005221 0.113E-04 15420.2238
1965 -295.554767 0.958E-04 0.327363 0.881E-03 0.005221 0.113E-04 15421.4396
1974 -295.554776 0.956E-04 0.327427 0.878E-03 0.005222 0.113E-04 15431.2411
2014 -295.554757 0.944E-04 0.327288 0.868E-03 0.005219 0.111E-04 15454.3303
2031 -295.554746 0.938E-04 0.327219 0.862E-03 0.005218 0.110E-04 15463.1139
2036 -295.554751 0.937E-04 0.327256 0.861E-03 0.005218 0.110E-04 15465.1917
2049 -295.554756 0.933E-04 0.327295 0.858E-03 0.005219 0.110E-04 15483.1054
2060 -295.554757 0.931E-04 0.327308 0.856E-03 0.005219 0.110E-04 15485.3765
2089 -295.554752 0.923E-04 0.327258 0.849E-03 0.005219 0.109E-04 15517.5945
2110 -295.554755 0.919E-04 0.327291 0.844E-03 0.005219 0.108E-04 15519.9318
2112 -295.554752 0.918E-04 0.327259 0.844E-03 0.005219 0.108E-04 15525.3219
2146 -295.554755 0.908E-04 0.327283 0.835E-03 0.005219 0.107E-04 15538.3841
2159 -295.554751 0.904E-04 0.327247 0.832E-03 0.005219 0.106E-04 15548.4007
2162 -295.554748 0.904E-04 0.327210 0.831E-03 0.005219 0.106E-04 15558.6585
2176 -295.554756 0.902E-04 0.327300 0.830E-03 0.005219 0.106E-04 15571.4251
2225 -295.554764 0.878E-04 0.327389 0.809E-03 0.005220 0.103E-04 15599.8846
2243 -295.554772 0.873E-04 0.327458 0.804E-03 0.005221 0.103E-04 15605.1615
2247 -295.554774 0.872E-04 0.327483 0.803E-03 0.005221 0.103E-04 15608.0623
2255 -295.554778 0.871E-04 0.327510 0.802E-03 0.005222 0.102E-04 15609.3940
2274 -295.554774 0.868E-04 0.327464 0.799E-03 0.005221 0.102E-04 15627.1452
2289 -295.554767 0.865E-04 0.327402 0.796E-03 0.005220 0.102E-04 15634.5161
2305 -295.554761 0.860E-04 0.327360 0.793E-03 0.005220 0.101E-04 15655.3630
2324 -295.554758 0.856E-04 0.327326 0.789E-03 0.005219 0.101E-04 15661.4108
2325 -295.554755 0.857E-04 0.327293 0.789E-03 0.005219 0.101E-04 15675.1590
2368 -295.554744 0.848E-04 0.327176 0.781E-03 0.005218 0.996E-05 15685.8045
2371 -295.554739 0.848E-04 0.327132 0.781E-03 0.005217 0.996E-05 15691.1112
2379 -295.554736 0.846E-04 0.327103 0.780E-03 0.005217 0.995E-05 15708.0813
2412 -295.554739 0.842E-04 0.327102 0.775E-03 0.005218 0.990E-05 15712.8072
2423 -295.554737 0.839E-04 0.327098 0.773E-03 0.005217 0.987E-05 15720.9000
2449 -295.554737 0.834E-04 0.327076 0.768E-03 0.005218 0.980E-05 15737.2851
2456 -295.554737 0.832E-04 0.327070 0.766E-03 0.005218 0.979E-05 15751.4146
2488 -295.554738 0.827E-04 0.327083 0.762E-03 0.005218 0.972E-05 15764.1511
2504 -295.554739 0.824E-04 0.327102 0.760E-03 0.005218 0.969E-05 15775.7263
2513 -295.554742 0.823E-04 0.327137 0.758E-03 0.005218 0.968E-05 15793.9076
2533 -295.554713 0.805E-04 0.326916 0.742E-03 0.005214 0.944E-05 15798.4928
2547 -295.554713 0.802E-04 0.326907 0.740E-03 0.005214 0.942E-05 15799.5088
2548 -295.554713 0.802E-04 0.326902 0.740E-03 0.005214 0.941E-05 15840.8603
2659 -295.554711 0.783E-04 0.326881 0.723E-03 0.005214 0.920E-05 15846.1405
2670 -295.554714 0.781E-04 0.326903 0.720E-03 0.005215 0.918E-05 15848.1770
2677 -295.554712 0.780E-04 0.326885 0.720E-03 0.005214 0.917E-05 15849.2233
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.213924866750805E-003
-------
.. >>>>> [ RES MEM : 15.636990 GB ] [ VIRT MEM : 27.514416 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194381.208894 s ] [ CPU TIME: 9294483.365565 s ] <<<<< ..
* Number of generators 20971436
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.637001 GB ] [ VIRT MEM : 27.514416 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194381.712261 s ] [ CPU TIME: 9294483.867742 s ] <<<<< ..
* Number of selectors 20971436
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9673716666788487
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.51451552
# PT2 -0.04019497 0.00007785
# rPT2 -0.03998649 0.00007745
#
# E+PT2 -295.55471050 0.00007785
# E+rPT2 -295.55450201 0.00007745
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 2.987147136256788E-003
E = -295.514515522917
Variance = 0.326892859257615 +/- 7.186820484431176E-004
PT norm = 7.220751253679084E-002 +/- 6.332181752573257E-005
PT2 = -4.019497483087836E-002 +/- 7.784908567884837E-005
rPT2 = -3.998648828527373E-002 +/- 7.744529174639904E-005
E+PT2 = -295.554710497748 +/- 7.784908567884837E-005
E+rPT2 = -295.554502011203 +/- 7.744529174639904E-005
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.83975081419
Vee = 312.154796700725
Vecp = 0.000000000000000E+000
T = 295.312764207528
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0471 -295.57120682
-0.0546 -295.57341374
-0.0633 -295.57308775
-0.0727 -295.57311880
-0.0831 -295.57284251
-0.0949 -295.57208736
-0.1076 -295.57156530
=========== ===================
* Number of unique alpha determinants 1744510
* Number of unique beta determinants 1745848
.. >>>>> [ RES MEM : 22.181492 GB ] [ VIRT MEM : 33.301044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195634.949162 s ] [ CPU TIME: 9302422.424397 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) 67.91398454084992
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.5145155229 0.002987 0.124E-02
1 -295.5231610564 0.002501 0.102E-03
2 -295.5233535820 0.002514 0.911E-05
3 -295.5233823284 0.002535 0.181E-05
4 -295.5233907837 0.002535 0.626E-06
5 -295.5233936534 0.002531 0.192E-06
6 -295.5233944947 0.002531 0.618E-07
Program exited with code 255.
Wall time: 56:18:05
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