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Ec/output/pyrimidine.nofci.out

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Master : irene4270
Slaves : irene4290,irene4292,irene4272,irene4283,irene4287,irene4291,irene4271,irene4281,irene4277
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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 pyrimidine
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 12/05/2021 09:54:37
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : pyrimidine
Task server running : tcp://10.131.1.129:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000267 s ] [ CPU TIME: 0.022772 s ] <<<<< ..
* mo_num 104
MO map initialized: 14908530
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016308 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.037033 s ] [ CPU TIME: 0.254528 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016590 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.041078 s ] [ CPU TIME: 0.768170 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016590 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042802 s ] [ CPU TIME: 0.987571 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016590 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047438 s ] [ CPU TIME: 1.577091 s ] <<<<< ..
AO map initialized : 18638565
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016819 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.055470 s ] [ CPU TIME: 2.591743 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016819 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056219 s ] [ CPU TIME: 2.687349 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016819 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056956 s ] [ CPU TIME: 2.780108 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016926 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061186 s ] [ CPU TIME: 3.271412 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016968 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.065226 s ] [ CPU TIME: 3.762227 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.069346 s ] [ CPU TIME: 4.237616 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.070453 s ] [ CPU TIME: 4.378506 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017170 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.074057 s ] [ CPU TIME: 4.828331 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.018639 GB ] [ VIRT MEM : 8.754082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.152585 s ] [ CPU TIME: 10.845831 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019394 GB ] [ VIRT MEM : 8.754082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.155311 s ] [ CPU TIME: 11.002350 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019878 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.243241 s ] [ CPU TIME: 21.967707 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.246171 s ] [ CPU TIME: 22.342233 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019905 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.249761 s ] [ CPU TIME: 22.798331 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 1.278060
C 6.000000 0.000000 0.000000 -1.378035
C 6.000000 0.000000 1.181508 -0.650197
C 6.000000 0.000000 -1.181508 -0.650197
N 7.000000 0.000000 1.197074 0.685918
N 7.000000 0.000000 -1.197074 0.685918
H 1.000000 0.000000 0.000000 2.358968
H 1.000000 0.000000 0.000000 -2.456022
H 1.000000 0.000000 2.143958 -1.144884
H 1.000000 0.000000 -2.143958 -1.144884
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0780 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 112.389907836914 MB
Number of AO integrals : 9723683
cpu time : 346.627342000000 s
wall time : 3.23272800445557 s ( x 107.224406607130 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.156933 GB ] [ VIRT MEM : 8.942314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.427178 s ] [ CPU TIME: 348.248762 s ] <<<<< ..
Read mo_coef
Buffers : 39.22267 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.080845 GB ] [ VIRT MEM : 12.822708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.735921 s ] [ CPU TIME: 372.012635 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.080845 GB ] [ VIRT MEM : 12.822708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.736668 s ] [ CPU TIME: 372.112849 s ] <<<<< ..
58.18182 % in 2.39328098297119 s 83.2144508361816 MB
Molecular integrals provided:
Size of MO map 145.163341522217 MB
Number of MO integrals: 7816318
cpu time : 361.877582000000 s
wall time : 3.94303393363953 s ( x 91.7764310656026 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.638680 GB ] [ VIRT MEM : 9.528240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.249313 s ] [ CPU TIME: 713.389774 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.638889 GB ] [ VIRT MEM : 9.528240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.344928 s ] [ CPU TIME: 725.532354 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.638889 GB ] [ VIRT MEM : 9.528240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.443419 s ] [ CPU TIME: 733.353824 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.638889 GB ] [ VIRT MEM : 9.528240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.444047 s ] [ CPU TIME: 733.354092 s ] <<<<< ..
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.641788 GB ] [ VIRT MEM : 9.531227 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.447176 s ] [ CPU TIME: 733.356534 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.642532 GB ] [ VIRT MEM : 9.531227 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.544189 s ] [ CPU TIME: 733.357531 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.642532 GB ] [ VIRT MEM : 9.531227 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.544862 s ] [ CPU TIME: 733.357815 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.646832 GB ] [ VIRT MEM : 11.658188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.881475 s ] [ CPU TIME: 770.841789 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.646832 GB ] [ VIRT MEM : 11.658188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.882167 s ] [ CPU TIME: 770.864375 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.646832 GB ] [ VIRT MEM : 11.658188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.884815 s ] [ CPU TIME: 770.934521 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.652790 GB ] [ VIRT MEM : 11.718296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.906865 s ] [ CPU TIME: 773.712806 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.652790 GB ] [ VIRT MEM : 11.718296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.943477 s ] [ CPU TIME: 778.404335 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.652790 GB ] [ VIRT MEM : 11.718296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.944243 s ] [ CPU TIME: 778.501887 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.653000 GB ] [ VIRT MEM : 11.718296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.982555 s ] [ CPU TIME: 783.405253 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.653168 GB ] [ VIRT MEM : 11.718296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.983420 s ] [ CPU TIME: 783.515197 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.653168 GB ] [ VIRT MEM : 11.718296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.983663 s ] [ CPU TIME: 783.546864 s ] <<<<< ..
* Nuclear repulsion energy 209.2515402204424
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.653168 GB ] [ VIRT MEM : 11.718296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.984413 s ] [ CPU TIME: 783.641415 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.658772 GB ] [ VIRT MEM : 11.726116 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.139403 s ] [ CPU TIME: 803.327566 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.726250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.518654 s ] [ CPU TIME: 865.014717 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.520564 s ] [ CPU TIME: 865.171730 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.521509 s ] [ CPU TIME: 865.290922 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.522373 s ] [ CPU TIME: 865.401461 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.523512 s ] [ CPU TIME: 865.547089 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.524454 s ] [ CPU TIME: 865.667345 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.525202 s ] [ CPU TIME: 865.762270 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.526193 s ] [ CPU TIME: 865.889133 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.528410 s ] [ CPU TIME: 866.170854 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.529230 s ] [ CPU TIME: 866.274840 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.701176 GB ] [ VIRT MEM : 11.776157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.544138 s ] [ CPU TIME: 868.103913 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.701176 GB ] [ VIRT MEM : 11.776157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.544684 s ] [ CPU TIME: 868.174805 s ] <<<<< ..
* Energy of state 1 -262.7108524320162
* S^2 of state 1 0.000000000000000
Starting slaves
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.701313 GB ] [ VIRT MEM : 11.776344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.722596 s ] [ CPU TIME: 953.118936 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.701313 GB ] [ VIRT MEM : 11.776344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.723574 s ] [ CPU TIME: 953.119478 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.701313 GB ] [ VIRT MEM : 11.776344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.724956 s ] [ CPU TIME: 953.244071 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.701313 GB ] [ VIRT MEM : 11.776344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.725895 s ] [ CPU TIME: 953.365470 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.701626 GB ] [ VIRT MEM : 11.783890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.726813 s ] [ CPU TIME: 953.486399 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.701626 GB ] [ VIRT MEM : 11.790882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.727960 s ] [ CPU TIME: 953.631247 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7108524320162
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 98
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 95 96
97 98 99 100 101 102
103 104
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.704506 GB ] [ VIRT MEM : 11.795300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.161587 s ] [ CPU TIME: 978.436774 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.704800 GB ] [ VIRT MEM : 11.795300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.309229 s ] [ CPU TIME: 978.583792 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.704800 GB ] [ VIRT MEM : 11.795300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.321320 s ] [ CPU TIME: 978.584132 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.704800 GB ] [ VIRT MEM : 11.795300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.325742 s ] [ CPU TIME: 978.584444 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.704800 GB ] [ VIRT MEM : 11.795300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.326390 s ] [ CPU TIME: 978.584700 s ] <<<<< ..
Overlap of perturbed states:
0.561356214710803
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.3938329160382659E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.71085243
# PT2 -1.11458175 0.00000000
# rPT2 -0.71385488 0.00000000
#
# E+PT2 -263.82543418 0.00000000
# E+rPT2 -263.42470731 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.710852432016
Variance = 2.77215137333253 +/- 0.000000000000000E+000
PT norm = 0.749237088451181 +/- 0.000000000000000E+000
PT2 = -1.11458174635085 +/- 0.000000000000000E+000
rPT2 = -0.713854875555924 +/- 0.000000000000000E+000
E+PT2 = -263.825434178367 +/- 0.000000000000000E+000
E+rPT2 = -263.424707307572 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.705101 GB ] [ VIRT MEM : 11.795300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.707341 s ] [ CPU TIME: 978.965752 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 = 209.251540220442
Ven = -1032.33005434156
Vee = 297.758826801308
Vecp = 0.000000000000000E+000
T = 262.608834887790
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.718395 GB ] [ VIRT MEM : 11.810940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.704589 s ] [ CPU TIME: 1067.900611 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.718399 GB ] [ VIRT MEM : 11.810940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.856285 s ] [ CPU TIME: 1081.170976 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.718399 GB ] [ VIRT MEM : 11.810940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.130820 s ] [ CPU TIME: 1112.226264 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.718639 GB ] [ VIRT MEM : 11.810940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.091298 s ] [ CPU TIME: 1188.849588 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.720753 GB ] [ VIRT MEM : 11.810940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.096357 s ] [ CPU TIME: 1189.444691 s ] <<<<< ..
* Energy of state 1 -262.7406340798029
* S^2 of state 1 0.2797460693156589E-01
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.722389 GB ] [ VIRT MEM : 11.810940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.452024 s ] [ CPU TIME: 1286.696524 s ] <<<<< ..
* Number of generators 5
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
.. >>>>> [ RES MEM : 1.722477 GB ] [ VIRT MEM : 11.810940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.452979 s ] [ CPU TIME: 1286.821290 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7406340798029
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.467839617901772
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3679425836031230E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.74063408
# PT2 -1.03676465 0.00000000
# rPT2 -0.70632012 0.00000000
#
# E+PT2 -263.77739873 0.00000000
# E+rPT2 -263.44695420 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 2.797460693156589E-002
E = -262.740634079803
Variance = 2.71875632997248 +/- 0.000000000000000E+000
PT norm = 0.683988024677166 +/- 0.000000000000000E+000
PT2 = -1.03676464997576 +/- 0.000000000000000E+000
rPT2 = -0.706320116538195 +/- 0.000000000000000E+000
E+PT2 = -263.777398729779 +/- 0.000000000000000E+000
E+rPT2 = -263.446954196341 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.39966036062
Vee = 297.742685880645
Vecp = 0.000000000000000E+000
T = 262.664800179728
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7139 -265.53241241
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.735241 GB ] [ VIRT MEM : 11.813210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.910275 s ] [ CPU TIME: 1384.659434 s ] <<<<< ..
* Energy of state 1 -262.7605995592783
* S^2 of state 1 0.2993833015882249E-01
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.735252 GB ] [ VIRT MEM : 11.813210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.464469 s ] [ CPU TIME: 1474.933758 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 9
* Number of unique alpha determinants 9
.. >>>>> [ RES MEM : 1.735252 GB ] [ VIRT MEM : 11.813210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.465332 s ] [ CPU TIME: 1475.046620 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7605995592783
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.417016559696099
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6336690087269310E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.76059956
# PT2 -0.98330351 0.00000000
# rPT2 -0.69392521 0.00000000
#
# E+PT2 -263.74390307 0.00000000
# E+rPT2 -263.45452477 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 2.993833015882249E-002
E = -262.760599559278
Variance = 2.67023151418494 +/- 0.000000000000000E+000
PT norm = 0.645768193468910 +/- 0.000000000000000E+000
PT2 = -0.983303510132126 +/- 0.000000000000000E+000
rPT2 = -0.693925207439361 +/- 0.000000000000000E+000
E+PT2 = -263.743903069410 +/- 0.000000000000000E+000
E+rPT2 = -263.454524766718 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.46061167452
Vee = 297.730313573493
Vecp = 0.000000000000000E+000
T = 262.718158321306
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7063 -263.87836084
-0.7139 -264.43452973
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.736805 GB ] [ VIRT MEM : 11.813210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.241754 s ] [ CPU TIME: 1585.196665 s ] <<<<< ..
* Energy of state 1 -262.7775444563687
* S^2 of state 1 0.3565675696858911E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.736877 GB ] [ VIRT MEM : 11.813210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.680792 s ] [ CPU TIME: 1680.952655 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 12
* Number of unique alpha determinants 12
.. >>>>> [ RES MEM : 1.736877 GB ] [ VIRT MEM : 11.813210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.681264 s ] [ CPU TIME: 1681.013871 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7775444563687
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.385884173996331
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8551913891844309E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.77754446
# PT2 -0.94685264 0.00000000
# rPT2 -0.68321196 0.00000000
#
# E+PT2 -263.72439709 0.00000000
# E+rPT2 -263.46075641 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 3.565675696858911E-002
E = -262.777544456369
Variance = 2.63379683486798 +/- 0.000000000000000E+000
PT norm = 0.621195761412078 +/- 0.000000000000000E+000
PT2 = -0.946852636071404 +/- 0.000000000000000E+000
rPT2 = -0.683211955109540 +/- 0.000000000000000E+000
E+PT2 = -263.724397092440 +/- 0.000000000000000E+000
E+rPT2 = -263.460756411478 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.48914031419
Vee = 297.717456941342
Vecp = 0.000000000000000E+000
T = 262.742598696034
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6939 -263.85816460
-0.7063 -263.86912952
-0.7139 -264.19407584
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.737522 GB ] [ VIRT MEM : 11.828835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.890136 s ] [ CPU TIME: 1826.818338 s ] <<<<< ..
* Energy of state 1 -262.7962103471085
* S^2 of state 1 0.1522889134129479E-01
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.737591 GB ] [ VIRT MEM : 11.828835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.280039 s ] [ CPU TIME: 1856.092402 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 18
* Number of unique alpha determinants 18
.. >>>>> [ RES MEM : 1.737591 GB ] [ VIRT MEM : 11.828835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.280468 s ] [ CPU TIME: 1856.149145 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7962103471085
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.359185055056919
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1097534611762433
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.79621035
# PT2 -0.91018033 0.00000000
# rPT2 -0.66965152 0.00000000
#
# E+PT2 -263.70639068 0.00000000
# E+rPT2 -263.46586186 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.522889134129479E-002
E = -262.796210347109
Variance = 2.59105924575880 +/- 0.000000000000000E+000
PT norm = 0.599320494440928 +/- 0.000000000000000E+000
PT2 = -0.910180333151972 +/- 0.000000000000000E+000
rPT2 = -0.669651516374168 +/- 0.000000000000000E+000
E+PT2 = -263.706390680260 +/- 0.000000000000000E+000
E+rPT2 = -263.465861863483 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.51384560161
Vee = 297.701279853230
Vecp = 0.000000000000000E+000
T = 262.764815180827
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6832 -263.71798303
-0.6939 -263.77634719
-0.7063 -263.81465592
-0.7139 -264.02623148
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.739136 GB ] [ VIRT MEM : 11.987080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.288329 s ] [ CPU TIME: 1959.511520 s ] <<<<< ..
* Energy of state 1 -262.8149703392237
* S^2 of state 1 0.2200029766780482E-01
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.739159 GB ] [ VIRT MEM : 11.987080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.448785 s ] [ CPU TIME: 1989.869484 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 32
* Number of unique alpha determinants 33
.. >>>>> [ RES MEM : 1.739159 GB ] [ VIRT MEM : 11.987080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.449268 s ] [ CPU TIME: 1989.933995 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8149703392237
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.336516648104280
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1339429056498305
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.81497034
# PT2 -0.87555981 0.00000000
# rPT2 -0.65510580 0.00000000
#
# E+PT2 -263.69053015 0.00000000
# E+rPT2 -263.47007614 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 2.200029766780482E-002
E = -262.814970339224
Variance = 2.54380636427818 +/- 0.000000000000000E+000
PT norm = 0.580100549994809 +/- 0.000000000000000E+000
PT2 = -0.875559811688469 +/- 0.000000000000000E+000
rPT2 = -0.655105802782454 +/- 0.000000000000000E+000
E+PT2 = -263.690530150912 +/- 0.000000000000000E+000
E+rPT2 = -263.470076142006 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.52410093389
Vee = 297.678813626998
Vecp = 0.000000000000000E+000
T = 262.778776747230
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6697 -263.65987765
-0.6832 -263.68716716
-0.6939 -263.72893360
-0.7063 -263.76681735
-0.7139 -263.91550366
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.742107 GB ] [ VIRT MEM : 12.164967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.727420 s ] [ CPU TIME: 2105.365542 s ] <<<<< ..
* Energy of state 1 -262.8390269329051
* S^2 of state 1 0.2697716669165353E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.742107 GB ] [ VIRT MEM : 12.164967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.803852 s ] [ CPU TIME: 2218.130679 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 54
* Number of unique alpha determinants 54
.. >>>>> [ RES MEM : 1.742107 GB ] [ VIRT MEM : 12.164967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.804396 s ] [ CPU TIME: 2218.186481 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8390269329051
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.309342041788928
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1648418952405347
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.83902693
# PT2 -0.83169130 0.00000000
# rPT2 -0.63519789 0.00000000
#
# E+PT2 -263.67071824 0.00000000
# E+rPT2 -263.47422482 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 2.697716669165353E-002
E = -262.839026932905
Variance = 2.48069000896270 +/- 0.000000000000000E+000
PT norm = 0.556185258514578 +/- 0.000000000000000E+000
PT2 = -0.831691304210342 +/- 0.000000000000000E+000
rPT2 = -0.635197891510471 +/- 0.000000000000000E+000
E+PT2 = -263.670718237115 +/- 0.000000000000000E+000
E+rPT2 = -263.474224824416 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.53152043576
Vee = 297.646071997951
Vecp = 0.000000000000000E+000
T = 262.794881284464
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6551 -263.60659604
-0.6697 -263.62730072
-0.6832 -263.65133356
-0.6939 -263.68348658
-0.7063 -263.71723423
-0.7139 -263.82238861
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.748207 GB ] [ VIRT MEM : 12.378433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.159370 s ] [ CPU TIME: 2462.250174 s ] <<<<< ..
* Energy of state 1 -262.8691964863693
* S^2 of state 1 0.2666308367370191E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.748375 GB ] [ VIRT MEM : 12.378433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.647652 s ] [ CPU TIME: 2594.992798 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 111
* Number of unique alpha determinants 111
.. >>>>> [ RES MEM : 1.748470 GB ] [ VIRT MEM : 12.378433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.648641 s ] [ CPU TIME: 2595.103675 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8691964863693
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.279632694221591
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2029319461338495
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.86919649
# PT2 -0.78177666 0.00000000
# rPT2 -0.61093833 0.00000000
#
# E+PT2 -263.65097315 0.00000000
# E+rPT2 -263.48013482 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.666308367370191E-002
E = -262.869196486369
Variance = 2.40558262502254 +/- 0.000000000000000E+000
PT norm = 0.528803076978180 +/- 0.000000000000000E+000
PT2 = -0.781776662033142 +/- 0.000000000000000E+000
rPT2 = -0.610938330634559 +/- 0.000000000000000E+000
E+PT2 = -263.650973148402 +/- 0.000000000000000E+000
E+rPT2 = -263.480134817004 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.54297024703
Vee = 297.603325205243
Vecp = 0.000000000000000E+000
T = 262.818908334976
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6352 -263.62896855
-0.6551 -263.61950300
-0.6697 -263.62601196
-0.6832 -263.63951187
-0.6939 -263.66076910
-0.7063 -263.68597544
-0.7139 -263.75935913
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.762486 GB ] [ VIRT MEM : 12.917953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.927923 s ] [ CPU TIME: 2818.113656 s ] <<<<< ..
* Energy of state 1 -262.9076225781914
* S^2 of state 1 0.2781998189506315E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.762535 GB ] [ VIRT MEM : 12.917953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.105451 s ] [ CPU TIME: 2956.680869 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 192
* Number of unique alpha determinants 192
.. >>>>> [ RES MEM : 1.762825 GB ] [ VIRT MEM : 12.917953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.106336 s ] [ CPU TIME: 2956.794915 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.9076225781914
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.248796911816419
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2506235124269526
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.90762258
# PT2 -0.72427607 0.00000000
# rPT2 -0.57997907 0.00000000
#
# E+PT2 -263.63189865 0.00000000
# E+rPT2 -263.48760165 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.781998189506315E-002
E = -262.907622578191
Variance = 2.30900418313552 +/- 0.000000000000000E+000
PT norm = 0.498795460901981 +/- 0.000000000000000E+000
PT2 = -0.724276073406925 +/- 0.000000000000000E+000
rPT2 = -0.579979071499656 +/- 0.000000000000000E+000
E+PT2 = -263.631898651598 +/- 0.000000000000000E+000
E+rPT2 = -263.487601649691 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.54090668250
Vee = 297.543787797768
Vecp = 0.000000000000000E+000
T = 262.837956086093
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6109 -263.62748247
-0.6352 -263.62808395
-0.6551 -263.62371631
-0.6697 -263.62632130
-0.6832 -263.63407700
-0.6939 -263.64783312
-0.7063 -263.66560602
=========== ===================
* Number of unique alpha determinants 329
* Number of unique beta determinants 328
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.767479 GB ] [ VIRT MEM : 12.964882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.298438 s ] [ CPU TIME: 3204.647935 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.767502 GB ] [ VIRT MEM : 12.964882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.317371 s ] [ CPU TIME: 3207.054952 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.767502 GB ] [ VIRT MEM : 12.964882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.329300 s ] [ CPU TIME: 3208.570310 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.767502 GB ] [ VIRT MEM : 12.964882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.333441 s ] [ CPU TIME: 3209.096322 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.767502 GB ] [ VIRT MEM : 12.964882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.450469 s ] [ CPU TIME: 3223.958331 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.767502 GB ] [ VIRT MEM : 12.964882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.450713 s ] [ CPU TIME: 3223.990223 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) 0.3663368523120880E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -262.9076225782 0.027820 0.228E-01
1 -262.9563224092 0.038274 0.226E-03
2 -262.9567336547 0.039136 0.443E-05
3 -262.9567417636 0.039080 0.102E-06
4 -262.9567419368 0.039068 0.261E-08
5 -262.9567419413 0.039068 0.801E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.768715 GB ] [ VIRT MEM : 12.965939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.465032 s ] [ CPU TIME: 3225.817673 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.768715 GB ] [ VIRT MEM : 12.965939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.465295 s ] [ CPU TIME: 3225.853015 s ] <<<<< ..
* Energy of state 1 -262.9567419413316
* S^2 of state 1 0.3906796478932550E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.768925 GB ] [ VIRT MEM : 12.965939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.022873 s ] [ CPU TIME: 3378.243893 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 64
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.768925 GB ] [ VIRT MEM : 12.965939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.028501 s ] [ CPU TIME: 3378.340693 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.9567419413316
.. >>>>> [ RES MEM : 1.768925 GB ] [ VIRT MEM : 12.965939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.030335 s ] [ CPU TIME: 3378.576229 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 64
.. >>>>> [ RES MEM : 1.768925 GB ] [ VIRT MEM : 12.965939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.035025 s ] [ CPU TIME: 3379.174370 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) 0.3493682891130447E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.611844 0.593E-03 2.187444 0.276E-02 0.213599 0.174E-03 1.5569
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.213688434337668
-------
.. >>>>> [ RES MEM : 1.793663 GB ] [ VIRT MEM : 12.962875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.079667 s ] [ CPU TIME: 3624.214793 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 64
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.793663 GB ] [ VIRT MEM : 12.962875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.084454 s ] [ CPU TIME: 3624.827369 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3104771034966383
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.95674194
# PT2 -0.65522716 0.00023081
# rPT2 -0.53986438 0.00019017
#
# E+PT2 -263.61196910 0.00023081
# E+rPT2 -263.49660632 0.00019017
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.906796478932550E-002
E = -262.956741941332
Variance = 2.18678611859291 +/- 7.241717072624102E-004
PT norm = 0.462264463632744 +/- 1.033008743005191E-004
PT2 = -0.655227156996414 +/- 2.308094388380508E-004
rPT2 = -0.539864382372551 +/- 1.901719026959399E-004
E+PT2 = -263.611969098328 +/- 2.308094388380508E-004
E+rPT2 = -263.496606323704 +/- 1.901719026959399E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.52777530813
Vee = 297.459233056390
Vecp = 0.000000000000000E+000
T = 262.860260089962
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5800 -263.61779143
-0.6109 -263.62161571
-0.6352 -263.62357552
-0.6551 -263.62226341
-0.6697 -263.62398192
-0.6832 -263.62891606
-0.6939 -263.63800164
=========== ===================
* Number of unique alpha determinants 563
* Number of unique beta determinants 564
.. >>>>> [ RES MEM : 1.794075 GB ] [ VIRT MEM : 12.962875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.669407 s ] [ CPU TIME: 3749.448875 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) 0.6689775735139847E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -262.9567419413 0.039068 0.251E-01
1 -263.0151027537 0.048062 0.402E-03
2 -263.0156313532 0.047534 0.696E-05
3 -263.0156433858 0.047569 0.175E-06
4 -263.0156437048 0.047561 0.470E-08
5 -263.0156437137 0.047561 0.110E-09
6 -263.0156437139 0.047561 0.249E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.795654 GB ] [ VIRT MEM : 12.964100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.690550 s ] [ CPU TIME: 3752.152943 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.795654 GB ] [ VIRT MEM : 12.964100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.690806 s ] [ CPU TIME: 3752.188171 s ] <<<<< ..
* Energy of state 1 -263.0156437138642
* S^2 of state 1 0.4756069326161941E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.795868 GB ] [ VIRT MEM : 12.964100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.884069 s ] [ CPU TIME: 3848.303658 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 82
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.795868 GB ] [ VIRT MEM : 12.964100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.887895 s ] [ CPU TIME: 3848.788577 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -263.0156437138642
.. >>>>> [ RES MEM : 1.795872 GB ] [ VIRT MEM : 12.964100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.889846 s ] [ CPU TIME: 3849.039980 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 82
.. >>>>> [ RES MEM : 1.795872 GB ] [ VIRT MEM : 12.964100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.892885 s ] [ CPU TIME: 3849.428151 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) 0.5949099808931350E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.591746 0.100E-02 2.029640 0.394E-02 0.177073 0.261E-03 2.4791
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.176934135837308
-------
.. >>>>> [ RES MEM : 1.851288 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.956795 s ] [ CPU TIME: 4215.103582 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 82
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.851288 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.959986 s ] [ CPU TIME: 4215.513402 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3816216752911146
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.01564371
# PT2 -0.57592677 0.00026660
# rPT2 -0.48934494 0.00022652
#
# E+PT2 -263.59157048 0.00026660
# E+rPT2 -263.50498865 0.00022652
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.756069326161941E-002
E = -263.015643713864
Variance = 2.03089896491805 +/- 9.254259305350081E-004
PT norm = 0.420635395369087 +/- 1.014428078799185E-004
PT2 = -0.575926765270400 +/- 2.665991219214144E-004
rPT2 = -0.489344941006973 +/- 2.265200012503226E-004
E+PT2 = -263.591570479135 +/- 2.665991219214144E-004
E+rPT2 = -263.504988654871 +/- 2.265200012503226E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.51450303274
Vee = 297.362604072753
Vecp = 0.000000000000000E+000
T = 262.884715025681
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5399 -263.58618218
-0.5800 -263.59870926
-0.6109 -263.60585401
-0.6352 -263.61017780
-0.6551 -263.61166196
-0.6697 -263.61403091
-0.6832 -263.61810616
=========== ===================
* Number of unique alpha determinants 992
* Number of unique beta determinants 989
.. >>>>> [ RES MEM : 1.851799 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.134379 s ] [ CPU TIME: 4343.401690 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) 0.1252213492989540E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.0156437139 0.047561 0.264E-01
1 -263.0818503322 0.045955 0.604E-03
2 -263.0825391161 0.045397 0.111E-04
3 -263.0825596224 0.045233 0.334E-06
4 -263.0825602441 0.045208 0.973E-08
5 -263.0825602627 0.045208 0.229E-09
6 -263.0825602631 0.045208 0.552E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.855972 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.168788 s ] [ CPU TIME: 4347.803973 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.855972 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.169028 s ] [ CPU TIME: 4347.836691 s ] <<<<< ..
* Energy of state 1 -263.0825602631404
* S^2 of state 1 0.4520807705084549E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.856033 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.905650 s ] [ CPU TIME: 4511.331504 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 99
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.856155 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.911396 s ] [ CPU TIME: 4511.706094 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -263.0825602631404
.. >>>>> [ RES MEM : 1.856346 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.914464 s ] [ CPU TIME: 4512.099345 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 99
.. >>>>> [ RES MEM : 1.856346 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.915734 s ] [ CPU TIME: 4512.261693 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) 0.1085987702012062
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.576634 0.556E-03 1.855470 0.138E-02 0.141795 0.191E-03 4.7424
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.141900182701556
-------
.. >>>>> [ RES MEM : 1.954472 GB ] [ VIRT MEM : 13.105019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.149487 s ] [ CPU TIME: 5179.083344 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 99
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.954472 GB ] [ VIRT MEM : 13.105019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.150797 s ] [ CPU TIME: 5179.253318 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4599442759680845
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.08256026
# PT2 -0.49462828 0.00019707
# rPT2 -0.43316245 0.00017258
#
# E+PT2 -263.57718854 0.00019707
# E+rPT2 -263.51572271 0.00017258
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.520807705084549E-002
E = -263.082560263140
Variance = 1.85867500569225 +/- 1.098465954779338E-003
PT norm = 0.376696406541867 +/- 6.423475861392632E-005
PT2 = -0.494628276710223 +/- 1.970677572727553E-004
rPT2 = -0.433162446423304 +/- 1.725787947651642E-004
E+PT2 = -263.577188539851 +/- 1.970677572727553E-004
E+rPT2 = -263.515722709564 +/- 1.725787947651642E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.51134416570
Vee = 297.263066862361
Vecp = 0.000000000000000E+000
T = 262.914176819753
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4893 -263.59848139
-0.5399 -263.59321185
-0.5800 -263.59742164
-0.6109 -263.60160728
-0.6352 -263.60479930
-0.6551 -263.60638782
-0.6697 -263.60839704
=========== ===================
* Number of unique alpha determinants 1778
* Number of unique beta determinants 1776
.. >>>>> [ RES MEM : 1.955563 GB ] [ VIRT MEM : 13.105019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.144454 s ] [ CPU TIME: 5267.775062 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) 0.2381942793726921E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.0825602631 0.045208 0.260E-01
1 -263.1540946210 0.042073 0.716E-03
2 -263.1548958167 0.041451 0.155E-04
3 -263.1549229923 0.041400 0.332E-06
4 -263.1549236698 0.041384 0.839E-08
5 -263.1549236872 0.041382 0.243E-09
6 -263.1549236877 0.041381 0.770E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.964035 GB ] [ VIRT MEM : 13.114807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.207857 s ] [ CPU TIME: 5275.885549 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.961586 GB ] [ VIRT MEM : 13.109913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.208532 s ] [ CPU TIME: 5275.976052 s ] <<<<< ..
* Energy of state 1 -263.1549236876854
* S^2 of state 1 0.4138139793866336E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.961594 GB ] [ VIRT MEM : 13.109913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.757038 s ] [ CPU TIME: 5426.266541 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.961594 GB ] [ VIRT MEM : 13.109913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.761164 s ] [ CPU TIME: 5426.794203 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -263.1549236876854
.. >>>>> [ RES MEM : 1.957741 GB ] [ VIRT MEM : 13.108753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.765586 s ] [ CPU TIME: 5427.360486 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.954044 GB ] [ VIRT MEM : 13.105019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.767238 s ] [ CPU TIME: 5427.571898 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10656
* Number of fragmented tasks 416
* Number of threads for PT2 128
* Memory (Gb) 0.2068796485662460
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.569404 0.113E-02 1.675973 0.539E-02 0.110137 0.271E-03 4.5473
17 -263.568066 0.502E-03 1.667552 0.265E-02 0.109916 0.109E-03 5.7635
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.109877485531272
-------
.. >>>>> [ RES MEM : 2.187065 GB ] [ VIRT MEM : 13.332077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.067518 s ] [ CPU TIME: 6230.507789 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.187065 GB ] [ VIRT MEM : 13.332077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.068867 s ] [ CPU TIME: 6230.681751 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5424954460862939
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.15492369
# PT2 -0.41302814 0.00048696
# rPT2 -0.37213850 0.00043875
#
# E+PT2 -263.56795183 0.00048696
# E+rPT2 -263.52706219 0.00043875
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.138139793866336E-002
E = -263.154923687685
Variance = 1.66743081983140 +/- 2.496728749078267E-003
PT norm = 0.331477730068359 +/- 1.660812070702453E-004
PT2 = -0.413028141926054 +/- 4.869618442504004E-004
rPT2 = -0.372138499348284 +/- 4.387527908247490E-004
E+PT2 = -263.567951829611 +/- 4.869618442504004E-004
E+rPT2 = -263.527062187034 +/- 4.387527908247490E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.51503691778
Vee = 297.160079452672
Vecp = 0.000000000000000E+000
T = 262.948493556978
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4332 -263.59621301
-0.4893 -263.59718271
-0.5399 -263.59489143
-0.5800 -263.59688310
-0.6109 -263.59947401
-0.6352 -263.60173142
-0.6551 -263.60306311
=========== ===================
* Number of unique alpha determinants 3206
* Number of unique beta determinants 3208
.. >>>>> [ RES MEM : 2.189510 GB ] [ VIRT MEM : 13.328167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.738677 s ] [ CPU TIME: 6315.767736 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) 0.4566866531968117E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.1549236877 0.041381 0.240E-01
1 -263.2280064571 0.033770 0.349E-03
2 -263.2286848141 0.033550 0.821E-05
3 -263.2287025208 0.033470 0.274E-06
4 -263.2287031059 0.033456 0.914E-08
5 -263.2287031264 0.033455 0.307E-09
6 -263.2287031271 0.033455 0.986E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.204140 GB ] [ VIRT MEM : 13.354553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.871318 s ] [ CPU TIME: 6332.740981 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.201744 GB ] [ VIRT MEM : 13.349659 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.872039 s ] [ CPU TIME: 6332.836737 s ] <<<<< ..
* Energy of state 1 -263.2287031270578
* S^2 of state 1 0.3345496082762939E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.201347 GB ] [ VIRT MEM : 13.353569 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.078379 s ] [ CPU TIME: 6483.258965 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.201488 GB ] [ VIRT MEM : 13.353569 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.088090 s ] [ CPU TIME: 6484.347843 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -263.2287031270578
.. >>>>> [ RES MEM : 2.205013 GB ] [ VIRT MEM : 13.355858 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.093487 s ] [ CPU TIME: 6485.038916 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.201347 GB ] [ VIRT MEM : 13.352123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.095138 s ] [ CPU TIME: 6485.250925 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21578
* Number of fragmented tasks 549
* Number of threads for PT2 128
* Memory (Gb) 0.4033750280737877
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.566533 0.961E-03 1.474713 0.276E-02 0.082746 0.432E-03 5.7182
14 -263.565062 0.590E-03 1.467847 0.374E-02 0.082431 0.137E-03 6.8021
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.244168856144013E-002
-------
.. >>>>> [ RES MEM : 2.640888 GB ] [ VIRT MEM : 13.797684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.858098 s ] [ CPU TIME: 7475.919118 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.640888 GB ] [ VIRT MEM : 13.797684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.859949 s ] [ CPU TIME: 7476.158242 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6237083040388403
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.22870313
# PT2 -0.33635453 0.00052114
# rPT2 -0.31073686 0.00048144
#
# E+PT2 -263.56505766 0.00052114
# E+rPT2 -263.53943999 0.00048144
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 3.345496082762939E-002
E = -263.228703127058
Variance = 1.46748982942014 +/- 3.268375969292046E-003
PT norm = 0.287126607198706 +/- 1.984563709300989E-004
PT2 = -0.336354534216043 +/- 5.211359759261731E-004
rPT2 = -0.310736862567679 +/- 4.814448495777730E-004
E+PT2 = -263.565057661274 +/- 5.211359759261731E-004
E+rPT2 = -263.539439989625 +/- 4.814448495777730E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.51241575145
Vee = 297.050357711379
Vecp = 0.000000000000000E+000
T = 262.981814692567
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3721 -263.60208066
-0.4332 -263.59948062
-0.4893 -263.59894042
-0.5399 -263.59718197
-0.5800 -263.59799288
-0.6109 -263.59950144
-0.6352 -263.60098511
=========== ===================
* Number of unique alpha determinants 5750
* Number of unique beta determinants 5746
.. >>>>> [ RES MEM : 2.645012 GB ] [ VIRT MEM : 13.797684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.407157 s ] [ CPU TIME: 7625.261692 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) 0.8769797906279564E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.2287031271 0.033455 0.204E-01
1 -263.2975466631 0.023592 0.375E-03
2 -263.2983573659 0.023088 0.165E-04
3 -263.2983891733 0.023057 0.575E-06
4 -263.2983905040 0.023048 0.181E-07
5 -263.2983905480 0.023048 0.664E-09
6 -263.2983905496 0.023047 0.272E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.673286 GB ] [ VIRT MEM : 13.851406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.741746 s ] [ CPU TIME: 7668.074576 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.658642 GB ] [ VIRT MEM : 13.819172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.744043 s ] [ CPU TIME: 7668.371771 s ] <<<<< ..
* Energy of state 1 -263.2983905495578
* S^2 of state 1 0.2304743527541793E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.638863 GB ] [ VIRT MEM : 13.798565 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.255498 s ] [ CPU TIME: 7835.500861 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.638863 GB ] [ VIRT MEM : 13.798565 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.264614 s ] [ CPU TIME: 7836.508388 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -263.2983905495578
.. >>>>> [ RES MEM : 2.639858 GB ] [ VIRT MEM : 13.798565 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.271952 s ] [ CPU TIME: 7837.445660 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.639858 GB ] [ VIRT MEM : 13.798565 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.273260 s ] [ CPU TIME: 7837.616292 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 54258
* Number of fragmented tasks 11147
* Number of threads for PT2 128
* Memory (Gb) 0.7963657870888710
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.567290 0.125E-02 1.272925 0.970E-02 0.060519 0.353E-03 7.7128
14 -263.567487 0.506E-03 1.272320 0.353E-02 0.060644 0.111E-03 9.0021
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.064359857680483E-002
-------
.. >>>>> [ RES MEM : 3.190063 GB ] [ VIRT MEM : 14.340866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.989547 s ] [ CPU TIME: 9074.394826 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.190063 GB ] [ VIRT MEM : 14.340866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.990886 s ] [ CPU TIME: 9074.567584 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6974046008548884
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.29839055
# PT2 -0.26909654 0.00050646
# rPT2 -0.25371062 0.00047750
#
# E+PT2 -263.56748709 0.00050646
# E+rPT2 -263.55210117 0.00047750
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 2.304743527541793E-002
E = -263.298390549558
Variance = 1.27232027539966 +/- 3.531545735950376E-003
PT norm = 0.246259210135996 +/- 2.245559052378924E-004
PT2 = -0.269096544135150 +/- 5.064567453611595E-004
rPT2 = -0.253710619190300 +/- 4.774994598003838E-004
E+PT2 = -263.567487093693 +/- 5.064567453611595E-004
E+rPT2 = -263.552101168748 +/- 4.774994598003838E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.54068320274
Vee = 296.972579473094
Vecp = 0.000000000000000E+000
T = 263.018172959641
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3107 -263.60843095
-0.3721 -263.60550210
-0.4332 -263.60291914
-0.4893 -263.60172018
-0.5399 -263.60005157
-0.5800 -263.60016121
-0.6109 -263.60094314
=========== ===================
* Number of unique alpha determinants 10686
* Number of unique beta determinants 10690
.. >>>>> [ RES MEM : 3.196190 GB ] [ VIRT MEM : 14.340866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.186673 s ] [ CPU TIME: 9174.084649 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) 0.1710007600486279
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.2983905496 0.023047 0.156E-01
1 -263.3560497408 0.013916 0.372E-03
2 -263.3569185651 0.013692 0.975E-05
3 -263.3569459705 0.013658 0.388E-06
4 -263.3569470106 0.013656 0.166E-07
5 -263.3569470553 0.013657 0.713E-09
6 -263.3569470572 0.013657 0.322E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.264339 GB ] [ VIRT MEM : 14.448299 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.337624 s ] [ CPU TIME: 9320.843634 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.235031 GB ] [ VIRT MEM : 14.383839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.341627 s ] [ CPU TIME: 9321.358154 s ] <<<<< ..
* Energy of state 1 -263.3569470572097
* S^2 of state 1 0.1365694420766969E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.196968 GB ] [ VIRT MEM : 14.340866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145.576992 s ] [ CPU TIME: 9486.436220 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.197170 GB ] [ VIRT MEM : 14.340866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145.594719 s ] [ CPU TIME: 9488.411264 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -263.3569470572097
.. >>>>> [ RES MEM : 3.209457 GB ] [ VIRT MEM : 14.354389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145.611207 s ] [ CPU TIME: 9490.521480 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.209457 GB ] [ VIRT MEM : 14.354389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145.612913 s ] [ CPU TIME: 9490.739631 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 120076
* Number of fragmented tasks 16507
* Number of threads for PT2 128
* Memory (Gb) 1.582347305119038
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.570169 0.137E-02 1.095969 0.504E-02 0.044061 0.333E-03 8.0485
5 -263.568900 0.116E-02 1.084069 0.776E-02 0.043997 0.235E-03 9.4202
6 -263.569082 0.972E-03 1.084358 0.603E-02 0.044067 0.220E-03 10.7296
7 -263.568971 0.822E-03 1.082074 0.559E-02 0.044123 0.193E-03 12.1928
8 -263.568760 0.787E-03 1.081482 0.491E-02 0.044060 0.177E-03 13.7860
9 -263.568881 0.702E-03 1.082429 0.442E-02 0.044064 0.156E-03 15.0142
11 -263.569071 0.657E-03 1.084591 0.434E-02 0.044069 0.125E-03 16.9535
12 -263.569130 0.602E-03 1.084655 0.395E-02 0.044089 0.116E-03 18.1942
13 -263.569134 0.608E-03 1.084716 0.381E-02 0.044091 0.106E-03 19.4098
14 -263.569662 0.779E-03 1.087894 0.478E-02 0.044184 0.136E-03 20.7719
15 -263.570068 0.833E-03 1.089838 0.487E-02 0.044274 0.156E-03 21.9828
17 -263.570059 0.732E-03 1.089165 0.430E-02 0.044285 0.140E-03 23.2232
18 -263.570015 0.665E-03 1.089362 0.391E-02 0.044256 0.130E-03 24.5901
19 -263.570222 0.663E-03 1.089920 0.374E-02 0.044316 0.137E-03 25.8097
20 -263.570132 0.635E-03 1.089649 0.356E-02 0.044296 0.132E-03 27.1343
22 -263.569927 0.608E-03 1.089044 0.341E-02 0.044232 0.128E-03 28.5247
24 -263.570124 0.614E-03 1.089883 0.378E-02 0.044285 0.118E-03 30.1773
26 -263.569903 0.594E-03 1.089069 0.358E-02 0.044231 0.116E-03 31.6472
27 -263.570083 0.600E-03 1.090199 0.363E-02 0.044262 0.115E-03 33.0094
28 -263.570247 0.601E-03 1.090655 0.353E-02 0.044308 0.121E-03 34.4654
29 -263.570362 0.591E-03 1.091204 0.345E-02 0.044336 0.120E-03 35.7652
31 -263.570186 0.574E-03 1.089840 0.339E-02 0.044322 0.115E-03 37.6544
32 -263.570324 0.572E-03 1.090608 0.338E-02 0.044347 0.115E-03 38.8042
33 -263.570408 0.561E-03 1.090836 0.328E-02 0.044371 0.114E-03 39.8073
34 -263.570318 0.552E-03 1.090078 0.327E-02 0.044363 0.111E-03 40.8999
36 -263.570409 0.538E-03 1.089832 0.316E-02 0.044405 0.112E-03 42.7074
38 -263.570507 0.521E-03 1.090528 0.306E-02 0.044417 0.108E-03 43.8337
40 -263.570545 0.497E-03 1.090932 0.288E-02 0.044421 0.105E-03 45.5894
41 -263.570515 0.485E-03 1.090766 0.281E-02 0.044414 0.102E-03 46.7569
42 -263.570479 0.475E-03 1.090595 0.275E-02 0.044405 0.100E-03 47.8751
43 -263.570465 0.464E-03 1.090546 0.268E-02 0.044404 0.979E-04 49.0335
45 -263.570420 0.445E-03 1.090110 0.258E-02 0.044399 0.936E-04 50.2440
47 -263.570374 0.397E-03 1.089773 0.230E-02 0.044395 0.860E-04 51.7909
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.439820700893295E-002
-------
.. >>>>> [ RES MEM : 4.204453 GB ] [ VIRT MEM : 15.321819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 198.459459 s ] [ CPU TIME: 16235.906766 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.204453 GB ] [ VIRT MEM : 15.321819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 198.461693 s ] [ CPU TIME: 16236.194196 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7589392255295614
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.35694706
# PT2 -0.21340045 0.00038957
# rPT2 -0.20432863 0.00037301
#
# E+PT2 -263.57034751 0.00038957
# E+rPT2 -263.56127569 0.00037301
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.365694420766969E-002
E = -263.356947057210
Variance = 1.08938254741693 +/- 2.281729638571327E-003
PT norm = 0.210708820434582 +/- 1.997873577427940E-004
PT2 = -0.213400454754082 +/- 3.895746093369215E-004
rPT2 = -0.204328629943978 +/- 3.730134796502857E-004
E+PT2 = -263.570347511964 +/- 3.895746093369215E-004
E+rPT2 = -263.561275687154 +/- 3.730134796502857E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.55813433351
Vee = 296.898720107282
Vecp = 0.000000000000000E+000
T = 263.050926948572
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2537 -263.59923724
-0.3107 -263.60363541
-0.3721 -263.60369833
-0.4332 -263.60258217
-0.4893 -263.60186097
-0.5399 -263.60069223
-0.5800 -263.60068913
=========== ===================
* Number of unique alpha determinants 20887
* Number of unique beta determinants 20892
.. >>>>> [ RES MEM : 4.199219 GB ] [ VIRT MEM : 15.312408 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202.024559 s ] [ CPU TIME: 16417.596490 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) 0.3392964787781239
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.3569470572 0.013657 0.101E-01
1 -263.3969527022 0.006861 0.304E-03
2 -263.3976881412 0.006679 0.959E-05
3 -263.3977158743 0.006662 0.548E-06
4 -263.3977172870 0.006659 0.314E-07
5 -263.3977173714 0.006660 0.160E-08
6 -263.3977173761 0.006660 0.895E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.306717 GB ] [ VIRT MEM : 15.507278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 203.663296 s ] [ CPU TIME: 16627.546526 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.169964 GB ] [ VIRT MEM : 15.292423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 203.677886 s ] [ CPU TIME: 16629.429378 s ] <<<<< ..
* Energy of state 1 -263.3977173760966
* S^2 of state 1 0.6659944545906164E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.168407 GB ] [ VIRT MEM : 15.292423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.442534 s ] [ CPU TIME: 16803.451066 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.173012 GB ] [ VIRT MEM : 15.292423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.503223 s ] [ CPU TIME: 16809.464036 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -263.3977173760966
.. >>>>> [ RES MEM : 4.190342 GB ] [ VIRT MEM : 15.310928 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.544509 s ] [ CPU TIME: 16814.748056 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.190342 GB ] [ VIRT MEM : 15.310928 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.547068 s ] [ CPU TIME: 16815.075946 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 241315
* Number of fragmented tasks 21678
* Number of threads for PT2 128
* Memory (Gb) 3.154310341179371
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.573808 0.286E-02 0.953228 0.157E-01 0.034455 0.600E-03 8.2000
32 -263.573791 0.632E-03 0.955070 0.387E-02 0.034340 0.120E-03 9.2644
40 -263.573998 0.530E-03 0.955731 0.329E-02 0.034394 0.988E-04 10.4114
45 -263.574389 0.513E-03 0.958083 0.315E-02 0.034461 0.950E-04 11.7725
55 -263.574057 0.410E-03 0.956460 0.259E-02 0.034391 0.754E-04 13.1360
64 -263.574164 0.362E-03 0.956785 0.233E-02 0.034423 0.646E-04 14.1494
75 -263.574011 0.308E-03 0.955504 0.208E-02 0.034406 0.530E-04 15.1688
81 -263.573903 0.297E-03 0.955022 0.202E-02 0.034382 0.499E-04 16.1862
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.440640327535251E-002
-------
.. >>>>> [ RES MEM : 5.627419 GB ] [ VIRT MEM : 17.051540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 225.897485 s ] [ CPU TIME: 18962.758260 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.627419 GB ] [ VIRT MEM : 17.051540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 225.900177 s ] [ CPU TIME: 18963.102550 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8005126494029304
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.39771738
# PT2 -0.17633376 0.00027369
# rPT2 -0.17046855 0.00026459
#
# E+PT2 -263.57405114 0.00027369
# E+rPT2 -263.56818593 0.00026459
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 6.659944545906164E-003
E = -263.397717376097
Variance = 0.955949474150335 +/- 1.861877440666786E-003
PT norm = 0.185489631180162 +/- 1.240536529864166E-004
PT2 = -0.176333759130688 +/- 2.736913592066934E-004
rPT2 = -0.170468549471797 +/- 2.645878431727364E-004
E+PT2 = -263.574051135227 +/- 2.736913592066934E-004
E+rPT2 = -263.568185925568 +/- 2.645878431727364E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.54999847125
Vee = 296.829738630666
Vecp = 0.000000000000000E+000
T = 263.071002244049
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2043 -263.60297552
-0.2537 -263.60088918
-0.3107 -263.60300385
-0.3721 -263.60323737
-0.4332 -263.60255432
-0.4893 -263.60203326
-0.5399 -263.60113799
=========== ===================
* Number of unique alpha determinants 40775
* Number of unique beta determinants 40777
.. >>>>> [ RES MEM : 4.099663 GB ] [ VIRT MEM : 15.218857 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 227.455625 s ] [ CPU TIME: 19140.859206 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) 0.6731637194752693
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.3977173761 0.006660 0.564E-02
1 -263.4208314781 0.003897 0.199E-03
2 -263.4213835099 0.003877 0.151E-04
3 -263.4214231028 0.003933 0.136E-05
4 -263.4214266080 0.003940 0.104E-06
5 -263.4214268861 0.003943 0.863E-08
6 -263.4214269089 0.003945 0.730E-09
7 -263.4214269108 0.003945 0.588E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.386623 GB ] [ VIRT MEM : 15.648556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231.104452 s ] [ CPU TIME: 19608.542218 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.098503 GB ] [ VIRT MEM : 15.218857 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231.132687 s ] [ CPU TIME: 19612.183412 s ] <<<<< ..
* Energy of state 1 -263.4214269108243
* S^2 of state 1 0.3944966612803850E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.094543 GB ] [ VIRT MEM : 15.218857 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 235.263773 s ] [ CPU TIME: 19779.532375 s ] <<<<< ..
* Number of generators 327675
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.094543 GB ] [ VIRT MEM : 15.218857 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 235.341838 s ] [ CPU TIME: 19789.522524 s ] <<<<< ..
* Number of selectors 327675
* pt2_n_tasks_max 33
* PT2 Energy denominator -263.4214269108243
.. >>>>> [ RES MEM : 4.133587 GB ] [ VIRT MEM : 15.259880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 235.408400 s ] [ CPU TIME: 19798.042534 s ] <<<<< ..
* Number of generators 327675
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.133625 GB ] [ VIRT MEM : 15.259880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 235.413219 s ] [ CPU TIME: 19798.658719 s ] <<<<< ..
* Number of selectors 327675
* pt2_n_tasks_max 33
* Number of tasks 456107
* Number of fragmented tasks 25164
* Number of threads for PT2 128
* Memory (Gb) 6.298236240632832
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.576729 0.155E-02 0.880221 0.158E-01 0.028847 0.120E-03 7.2556
9 -263.576992 0.675E-03 0.880087 0.538E-02 0.028970 0.129E-03 8.7223
11 -263.577752 0.784E-03 0.883229 0.513E-02 0.029138 0.157E-03 12.2719
19 -263.578667 0.692E-03 0.888163 0.462E-02 0.029313 0.120E-03 13.4062
22 -263.578434 0.709E-03 0.887332 0.455E-02 0.029261 0.128E-03 14.8203
24 -263.578290 0.656E-03 0.885808 0.444E-02 0.029255 0.124E-03 15.9435
28 -263.578632 0.649E-03 0.887642 0.405E-02 0.029316 0.127E-03 18.3260
32 -263.578107 0.651E-03 0.884820 0.407E-02 0.029209 0.125E-03 19.3836
34 -263.578274 0.635E-03 0.885677 0.393E-02 0.029244 0.122E-03 22.4103
41 -263.578148 0.551E-03 0.884363 0.352E-02 0.029244 0.101E-03 23.5266
47 -263.577891 0.516E-03 0.883012 0.319E-02 0.029195 0.971E-04 24.8248
50 -263.577918 0.478E-03 0.883314 0.296E-02 0.029193 0.904E-04 26.1271
55 -263.577763 0.479E-03 0.882369 0.297E-02 0.029165 0.887E-04 27.2149
59 -263.577808 0.448E-03 0.882923 0.280E-02 0.029166 0.820E-04 28.7103
68 -263.577807 0.395E-03 0.882996 0.248E-02 0.029164 0.737E-04 30.0504
75 -263.577863 0.370E-03 0.883499 0.233E-02 0.029166 0.684E-04 31.2074
79 -263.577873 0.352E-03 0.883822 0.222E-02 0.029159 0.657E-04 32.5367
84 -263.577836 0.320E-03 0.883641 0.203E-02 0.029152 0.592E-04 33.8522
91 -263.577758 0.292E-03 0.882946 0.190E-02 0.029145 0.532E-04 34.9618
94 -263.577753 0.283E-03 0.883111 0.185E-02 0.029140 0.514E-04 36.4167
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.912095926301358E-002
-------
.. >>>>> [ RES MEM : 4.443657 GB ] [ VIRT MEM : 15.590340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 274.108055 s ] [ CPU TIME: 24598.674965 s ] <<<<< ..
* Number of generators 327675
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.443657 GB ] [ VIRT MEM : 15.590340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 274.132909 s ] [ CPU TIME: 24601.853157 s ] <<<<< ..
* Number of selectors 327675
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8234049345313342
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.42142691
# PT2 -0.15621625 0.00027219
# rPT2 -0.15179581 0.00026449
#
# E+PT2 -263.57764316 0.00027219
# E+rPT2 -263.57322272 0.00026449
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 3.944966612803850E-003
E = -263.421426910824
Variance = 0.882440609689046 +/- 1.787796221733847E-003
PT norm = 0.170648642722448 +/- 1.437037932049372E-004
PT2 = -0.156216245435294 +/- 2.721926164451818E-004
rPT2 = -0.151795805953816 +/- 2.644904022167693E-004
E+PT2 = -263.577643156260 +/- 2.721926164451818E-004
E+rPT2 = -263.573222716778 +/- 2.644904022167693E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.54985353001
Vee = 296.782831325839
Vecp = 0.000000000000000E+000
T = 263.094055072908
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1705 -263.61416816
-0.2043 -263.60698564
-0.2537 -263.60351074
-0.3107 -263.60416675
-0.3721 -263.60403652
-0.4332 -263.60333736
-0.4893 -263.60280042
=========== ===================
* Number of unique alpha determinants 72507
* Number of unique beta determinants 72518
.. >>>>> [ RES MEM : 4.603081 GB ] [ VIRT MEM : 15.772701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 278.082776 s ] [ CPU TIME: 24917.546416 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) 1.298754509538412
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4214269108 0.003945 0.342E-02
1 -263.4355886707 0.003731 0.210E-03
2 -263.4360459846 0.003795 0.265E-04
3 -263.4361107490 0.003899 0.406E-05
4 -263.4361201899 0.003926 0.437E-06
5 -263.4361212085 0.003934 0.389E-07
6 -263.4361213200 0.003937 0.407E-08
7 -263.4361213307 0.003937 0.437E-09
8 -263.4361213318 0.003937 0.400E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.792213 GB ] [ VIRT MEM : 16.186798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 287.751916 s ] [ CPU TIME: 26144.815323 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.186710 GB ] [ VIRT MEM : 15.327412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 287.802039 s ] [ CPU TIME: 26151.231631 s ] <<<<< ..
* Energy of state 1 -263.4361213318078
* S^2 of state 1 0.3936981592587249E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.189114 GB ] [ VIRT MEM : 15.327412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 291.670798 s ] [ CPU TIME: 26291.732139 s ] <<<<< ..
* Number of generators 655354
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.823902 GB ] [ VIRT MEM : 14.944126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 291.933700 s ] [ CPU TIME: 26325.382639 s ] <<<<< ..
* Number of selectors 655354
* pt2_n_tasks_max 66
* PT2 Energy denominator -263.4361213318078
.. >>>>> [ RES MEM : 3.691296 GB ] [ VIRT MEM : 14.814774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 292.227474 s ] [ CPU TIME: 26362.982171 s ] <<<<< ..
* Number of generators 655354
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.691547 GB ] [ VIRT MEM : 14.814774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 292.236495 s ] [ CPU TIME: 26364.137257 s ] <<<<< ..
* Number of selectors 655354
* pt2_n_tasks_max 66
* Number of tasks 905049
* Number of fragmented tasks 27443
* Number of threads for PT2 128
* Memory (Gb) 12.58615466795862
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.578844 0.379E-02 0.836449 0.287E-01 0.025506 0.432E-03 11.6958
4 -263.579841 0.277E-02 0.842496 0.204E-01 0.025679 0.346E-03 14.4759
5 -263.581245 0.258E-02 0.851707 0.185E-01 0.025891 0.344E-03 16.1841
6 -263.582015 0.226E-02 0.854995 0.153E-01 0.026068 0.347E-03 18.4639
7 -263.580918 0.221E-02 0.847504 0.150E-01 0.025907 0.335E-03 20.7505
8 -263.581352 0.198E-02 0.849765 0.132E-01 0.025987 0.311E-03 23.3384
9 -263.580872 0.181E-02 0.846613 0.120E-01 0.025921 0.281E-03 28.2964
12 -263.581376 0.149E-02 0.850632 0.106E-01 0.025987 0.219E-03 30.2693
13 -263.581448 0.137E-02 0.851820 0.978E-02 0.025988 0.201E-03 32.3684
14 -263.581114 0.131E-02 0.849248 0.941E-02 0.025946 0.191E-03 35.7675
17 -263.580948 0.109E-02 0.847077 0.779E-02 0.025952 0.161E-03 38.1860
19 -263.580769 0.105E-02 0.845329 0.710E-02 0.025933 0.173E-03 43.4872
20 -263.580999 0.102E-02 0.846903 0.692E-02 0.025970 0.168E-03 44.6001
21 -263.580745 0.100E-02 0.845512 0.672E-02 0.025919 0.168E-03 45.9742
22 -263.580779 0.955E-03 0.846431 0.647E-02 0.025905 0.160E-03 47.0275
23 -263.580877 0.918E-03 0.846624 0.618E-02 0.025933 0.156E-03 48.2226
24 -263.580678 0.901E-03 0.845256 0.607E-02 0.025906 0.152E-03 51.8528
25 -263.580645 0.864E-03 0.845019 0.583E-02 0.025900 0.146E-03 53.1377
28 -263.580676 0.839E-03 0.844385 0.554E-02 0.025934 0.143E-03 54.9906
29 -263.580802 0.819E-03 0.844976 0.538E-02 0.025960 0.140E-03 56.9045
30 -263.580837 0.792E-03 0.845160 0.520E-02 0.025966 0.135E-03 59.4578
32 -263.580912 0.761E-03 0.845161 0.499E-02 0.025996 0.132E-03 61.0646
33 -263.580870 0.738E-03 0.844693 0.485E-02 0.025994 0.128E-03 63.9343
34 -263.580824 0.726E-03 0.843968 0.479E-02 0.026002 0.124E-03 66.1517
35 -263.580887 0.708E-03 0.844133 0.465E-02 0.026018 0.122E-03 68.9531
39 -263.580922 0.609E-03 0.844710 0.404E-02 0.026010 0.104E-03 71.4043
40 -263.580896 0.594E-03 0.844473 0.394E-02 0.026008 0.102E-03 73.0375
41 -263.580823 0.584E-03 0.843950 0.388E-02 0.025997 0.999E-04 74.3475
42 -263.580853 0.571E-03 0.843742 0.379E-02 0.026013 0.988E-04 75.9690
43 -263.580803 0.559E-03 0.843631 0.371E-02 0.026000 0.973E-04 77.9278
44 -263.581000 0.569E-03 0.844763 0.373E-02 0.026033 0.985E-04 79.5990
45 -263.580986 0.557E-03 0.844575 0.365E-02 0.026031 0.963E-04 80.6674
47 -263.580837 0.538E-03 0.843499 0.359E-02 0.026008 0.919E-04 82.5140
48 -263.580745 0.535E-03 0.842907 0.356E-02 0.025994 0.911E-04 86.8068
52 -263.580855 0.509E-03 0.843318 0.335E-02 0.026022 0.871E-04 88.4723
54 -263.580808 0.495E-03 0.843021 0.327E-02 0.026014 0.844E-04 95.3272
62 -263.580865 0.453E-03 0.843040 0.298E-02 0.026032 0.805E-04 97.0133
63 -263.580812 0.448E-03 0.842811 0.294E-02 0.026021 0.800E-04 99.2075
67 -263.580819 0.439E-03 0.842627 0.291E-02 0.026031 0.765E-04 100.2710
68 -263.580805 0.432E-03 0.842480 0.287E-02 0.026030 0.754E-04 105.0325
73 -263.580750 0.415E-03 0.842346 0.278E-02 0.026018 0.726E-04 106.3909
74 -263.580715 0.411E-03 0.842021 0.276E-02 0.026015 0.717E-04 107.7086
76 -263.580708 0.400E-03 0.841866 0.269E-02 0.026018 0.699E-04 108.7671
78 -263.580760 0.413E-03 0.842063 0.279E-02 0.026030 0.711E-04 111.7167
80 -263.580729 0.403E-03 0.841869 0.273E-02 0.026025 0.694E-04 113.2946
81 -263.580697 0.399E-03 0.841714 0.270E-02 0.026020 0.688E-04 115.1449
86 -263.580739 0.385E-03 0.842229 0.258E-02 0.026018 0.674E-04 118.1251
87 -263.580746 0.381E-03 0.842217 0.255E-02 0.026021 0.667E-04 119.1392
88 -263.580718 0.377E-03 0.842108 0.252E-02 0.026015 0.662E-04 120.1651
92 -263.580645 0.365E-03 0.841392 0.245E-02 0.026011 0.631E-04 124.2473
93 -263.580693 0.364E-03 0.841655 0.244E-02 0.026019 0.630E-04 126.8403
101 -263.580633 0.347E-03 0.840987 0.233E-02 0.026019 0.597E-04 128.2123
103 -263.580549 0.345E-03 0.840545 0.231E-02 0.026003 0.597E-04 132.2946
106 -263.580618 0.338E-03 0.840676 0.225E-02 0.026024 0.592E-04 133.7632
109 -263.580580 0.331E-03 0.840623 0.219E-02 0.026013 0.580E-04 134.7728
111 -263.580498 0.330E-03 0.840050 0.219E-02 0.026001 0.575E-04 140.2433
117 -263.580677 0.339E-03 0.841075 0.224E-02 0.026032 0.584E-04 142.4678
123 -263.580583 0.337E-03 0.840535 0.221E-02 0.026016 0.581E-04 144.4270
124 -263.580583 0.334E-03 0.840446 0.219E-02 0.026018 0.577E-04 148.4594
128 -263.580580 0.329E-03 0.840181 0.212E-02 0.026025 0.575E-04 149.9264
133 -263.580560 0.321E-03 0.839826 0.206E-02 0.026030 0.565E-04 151.3057
135 -263.580530 0.317E-03 0.839580 0.204E-02 0.026026 0.558E-04 152.7008
137 -263.580446 0.300E-03 0.838941 0.196E-02 0.026015 0.526E-04 154.0597
138 -263.580439 0.298E-03 0.838905 0.194E-02 0.026014 0.522E-04 155.5594
139 -263.580433 0.296E-03 0.838888 0.193E-02 0.026012 0.519E-04 157.2491
143 -263.580455 0.288E-03 0.838957 0.188E-02 0.026018 0.506E-04 159.3180
144 -263.580393 0.293E-03 0.838576 0.191E-02 0.026007 0.514E-04 160.7454
148 -263.580413 0.276E-03 0.838710 0.181E-02 0.026010 0.476E-04 161.7711
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.600297819077150E-002
-------
.. >>>>> [ RES MEM : 3.353039 GB ] [ VIRT MEM : 14.519169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 458.509691 s ] [ CPU TIME: 47241.038302 s ] <<<<< ..
* Number of generators 655354
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.343266 GB ] [ VIRT MEM : 14.499863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 458.533778 s ] [ CPU TIME: 47244.121106 s ] <<<<< ..
* Number of selectors 655354
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8371035595843350
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.43612133
# PT2 -0.14424473 0.00027100
# rPT2 -0.14058900 0.00026413
#
# E+PT2 -263.58036606 0.00027100
# E+rPT2 -263.57671033 0.00026413
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 3.936981592587249E-003
E = -263.436121331808
Variance = 0.838390652891680 +/- 1.777637880778996E-003
PT norm = 0.161254389679077 +/- 1.447658077267358E-004
PT2 = -0.144244732717359 +/- 2.709950638526461E-004
rPT2 = -0.140589000016078 +/- 2.641269758597701E-004
E+PT2 = -263.580366064525 +/- 2.709950638526461E-004
E+rPT2 = -263.576710331824 +/- 2.641269758597701E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.55615377336
Vee = 296.750077888477
Vecp = 0.000000000000000E+000
T = 263.118414332630
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1518 -263.62046234
-0.1705 -263.61647780
-0.2043 -263.60974726
-0.2537 -263.60570386
-0.3107 -263.60552314
-0.3721 -263.60508313
-0.4332 -263.60430288
=========== ===================
* Number of unique alpha determinants 118464
* Number of unique beta determinants 118486
.. >>>>> [ RES MEM : 3.304390 GB ] [ VIRT MEM : 14.481979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 463.950038 s ] [ CPU TIME: 47791.716739 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) 2.458006259053946
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4361213318 0.003937 0.259E-02
1 -263.4473525862 0.004393 0.205E-03
2 -263.4476843471 0.004460 0.226E-04
3 -263.4477524651 0.004592 0.472E-05
4 -263.4477648068 0.004632 0.743E-06
5 -263.4477667205 0.004642 0.915E-07
6 -263.4477669760 0.004649 0.108E-07
7 -263.4477670065 0.004652 0.144E-08
8 -263.4477670104 0.004653 0.183E-09
9 -263.4477670109 0.004654 0.215E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.876614 GB ] [ VIRT MEM : 16.520649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 488.470679 s ] [ CPU TIME: 50646.930128 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.607048 GB ] [ VIRT MEM : 14.801888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 488.576684 s ] [ CPU TIME: 50660.497744 s ] <<<<< ..
* Energy of state 1 -263.4477670109108
* S^2 of state 1 0.4653640588746425E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.407322 GB ] [ VIRT MEM : 14.587025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 495.543057 s ] [ CPU TIME: 50790.013944 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.298477 GB ] [ VIRT MEM : 14.456051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 496.049391 s ] [ CPU TIME: 50854.822101 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
* PT2 Energy denominator -263.4477670109108
.. >>>>> [ RES MEM : 3.498268 GB ] [ VIRT MEM : 14.682121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 496.458676 s ] [ CPU TIME: 50907.206983 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.507835 GB ] [ VIRT MEM : 14.692867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 496.477970 s ] [ CPU TIME: 50909.674159 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
* Number of tasks 1722168
* Number of fragmented tasks 29287
* Number of threads for PT2 128
* Memory (Gb) 25.16199172981083
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.582210 0.169E-02 0.797306 0.140E-01 0.023616 0.267E-03 46.8705
4 -263.581466 0.141E-02 0.791173 0.114E-01 0.023557 0.197E-03 58.1233
5 -263.581358 0.107E-02 0.792012 0.868E-02 0.023486 0.167E-03 66.6775
6 -263.581096 0.908E-03 0.791938 0.699E-02 0.023401 0.162E-03 78.7352
7 -263.581659 0.961E-03 0.797262 0.807E-02 0.023461 0.150E-03 87.8918
8 -263.581842 0.852E-03 0.797788 0.696E-02 0.023504 0.144E-03 98.8715
9 -263.582213 0.849E-03 0.799831 0.652E-02 0.023584 0.149E-03 110.0035
10 -263.582303 0.762E-03 0.799035 0.586E-02 0.023637 0.144E-03 114.1797
11 -263.582380 0.692E-03 0.799882 0.536E-02 0.023643 0.130E-03 118.0960
12 -263.582491 0.640E-03 0.801392 0.512E-02 0.023636 0.118E-03 127.0583
13 -263.582282 0.599E-03 0.799795 0.480E-02 0.023609 0.107E-03 133.0858
14 -263.582143 0.572E-03 0.798265 0.470E-02 0.023604 0.990E-04 143.0142
15 -263.582580 0.694E-03 0.801595 0.553E-02 0.023659 0.108E-03 151.4449
17 -263.583229 0.787E-03 0.805602 0.563E-02 0.023772 0.133E-03 156.0170
18 -263.583193 0.743E-03 0.805560 0.530E-02 0.023757 0.126E-03 163.6558
19 -263.583195 0.702E-03 0.805323 0.501E-02 0.023765 0.119E-03 176.9640
20 -263.583127 0.669E-03 0.804586 0.481E-02 0.023761 0.113E-03 185.4146
21 -263.583527 0.754E-03 0.806968 0.517E-02 0.023829 0.128E-03 186.7708
22 -263.583666 0.725E-03 0.807380 0.490E-02 0.023862 0.125E-03 193.5764
23 -263.583741 0.697E-03 0.807881 0.471E-02 0.023873 0.120E-03 196.2400
24 -263.583523 0.702E-03 0.806279 0.479E-02 0.023845 0.118E-03 205.7711
25 -263.583422 0.681E-03 0.805355 0.469E-02 0.023833 0.114E-03 207.8649
27 -263.583282 0.636E-03 0.804032 0.438E-02 0.023827 0.106E-03 217.4213
28 -263.583203 0.618E-03 0.803995 0.422E-02 0.023802 0.106E-03 226.4381
29 -263.583281 0.601E-03 0.804415 0.409E-02 0.023817 0.103E-03 234.7100
30 -263.583315 0.582E-03 0.804547 0.395E-02 0.023827 0.100E-03 245.5102
31 -263.583308 0.562E-03 0.804636 0.382E-02 0.023823 0.968E-04 249.0309
32 -263.583140 0.570E-03 0.803520 0.387E-02 0.023797 0.972E-04 256.0303
33 -263.583172 0.555E-03 0.803798 0.378E-02 0.023800 0.944E-04 259.5975
34 -263.583169 0.538E-03 0.804326 0.371E-02 0.023783 0.932E-04 268.9869
35 -263.583280 0.534E-03 0.805184 0.370E-02 0.023801 0.923E-04 274.5267
36 -263.583266 0.519E-03 0.804985 0.360E-02 0.023803 0.897E-04 279.1813
37 -263.583340 0.510E-03 0.805460 0.353E-02 0.023814 0.879E-04 283.4708
38 -263.583233 0.498E-03 0.804592 0.346E-02 0.023803 0.850E-04 285.5612
39 -263.583152 0.492E-03 0.803897 0.344E-02 0.023796 0.830E-04 289.2064
40 -263.583086 0.484E-03 0.803590 0.337E-02 0.023781 0.824E-04 293.7841
41 -263.582988 0.482E-03 0.803132 0.332E-02 0.023761 0.828E-04 302.3035
42 -263.582852 0.490E-03 0.802435 0.331E-02 0.023733 0.855E-04 309.5050
43 -263.582902 0.481E-03 0.802822 0.326E-02 0.023739 0.837E-04 319.8726
44 -263.582842 0.468E-03 0.802694 0.316E-02 0.023721 0.822E-04 322.8785
45 -263.582677 0.487E-03 0.801604 0.328E-02 0.023696 0.843E-04 324.9717
47 -263.582474 0.483E-03 0.800316 0.325E-02 0.023663 0.839E-04 334.7570
48 -263.582325 0.496E-03 0.799298 0.334E-02 0.023641 0.850E-04 340.0033
49 -263.582229 0.495E-03 0.798906 0.329E-02 0.023620 0.858E-04 341.8282
50 -263.582154 0.491E-03 0.798291 0.329E-02 0.023613 0.843E-04 347.4084
51 -263.582039 0.495E-03 0.797438 0.333E-02 0.023598 0.840E-04 351.7325
52 -263.582027 0.492E-03 0.797583 0.330E-02 0.023589 0.835E-04 355.5283
53 -263.582214 0.517E-03 0.798707 0.343E-02 0.023620 0.877E-04 356.7538
54 -263.582333 0.522E-03 0.799462 0.345E-02 0.023639 0.881E-04 360.9798
55 -263.582360 0.513E-03 0.799809 0.340E-02 0.023639 0.865E-04 367.3592
58 -263.582521 0.510E-03 0.801006 0.339E-02 0.023661 0.859E-04 374.1459
59 -263.582452 0.506E-03 0.800822 0.334E-02 0.023643 0.864E-04 376.5420
60 -263.582484 0.510E-03 0.800992 0.334E-02 0.023650 0.870E-04 379.1045
62 -263.582437 0.494E-03 0.801051 0.323E-02 0.023634 0.849E-04 383.7809
63 -263.582432 0.486E-03 0.800889 0.318E-02 0.023637 0.836E-04 390.2453
67 -263.582329 0.467E-03 0.800236 0.307E-02 0.023620 0.802E-04 392.4794
68 -263.582399 0.466E-03 0.800591 0.304E-02 0.023634 0.801E-04 397.8179
69 -263.582357 0.461E-03 0.800270 0.302E-02 0.023629 0.791E-04 399.9672
70 -263.582446 0.461E-03 0.801245 0.308E-02 0.023631 0.776E-04 401.5993
71 -263.582420 0.455E-03 0.801239 0.303E-02 0.023622 0.771E-04 408.3189
73 -263.582348 0.445E-03 0.800847 0.297E-02 0.023610 0.756E-04 411.3372
74 -263.582377 0.440E-03 0.801128 0.294E-02 0.023612 0.746E-04 417.2309
75 -263.582467 0.444E-03 0.801439 0.292E-02 0.023633 0.766E-04 420.9350
76 -263.582645 0.452E-03 0.802599 0.294E-02 0.023660 0.784E-04 422.6678
77 -263.582704 0.450E-03 0.802966 0.292E-02 0.023670 0.780E-04 430.7027
80 -263.582563 0.455E-03 0.801933 0.295E-02 0.023650 0.785E-04 438.9057
82 -263.582510 0.445E-03 0.801457 0.290E-02 0.023645 0.767E-04 444.9318
84 -263.582559 0.438E-03 0.801774 0.286E-02 0.023654 0.754E-04 447.6610
86 -263.582570 0.423E-03 0.801940 0.275E-02 0.023651 0.727E-04 453.1554
87 -263.582526 0.420E-03 0.801705 0.273E-02 0.023642 0.724E-04 457.2967
88 -263.582458 0.421E-03 0.801287 0.273E-02 0.023631 0.725E-04 460.1014
89 -263.582419 0.418E-03 0.800933 0.272E-02 0.023626 0.718E-04 461.6905
90 -263.582479 0.418E-03 0.801272 0.271E-02 0.023638 0.719E-04 462.8121
91 -263.582469 0.413E-03 0.801180 0.269E-02 0.023637 0.711E-04 468.7880
92 -263.582453 0.409E-03 0.801090 0.266E-02 0.023634 0.704E-04 470.7781
93 -263.582554 0.412E-03 0.801594 0.264E-02 0.023655 0.720E-04 474.0822
95 -263.582548 0.414E-03 0.801407 0.265E-02 0.023658 0.721E-04 480.5821
97 -263.582576 0.410E-03 0.801431 0.262E-02 0.023667 0.719E-04 486.8953
100 -263.582537 0.401E-03 0.801051 0.255E-02 0.023664 0.708E-04 490.2143
103 -263.582522 0.393E-03 0.801087 0.249E-02 0.023657 0.698E-04 496.4250
104 -263.582557 0.391E-03 0.801317 0.247E-02 0.023663 0.694E-04 502.2049
105 -263.582588 0.388E-03 0.801538 0.245E-02 0.023668 0.691E-04 507.0305
106 -263.582663 0.392E-03 0.801940 0.246E-02 0.023682 0.699E-04 508.6788
109 -263.582749 0.386E-03 0.802325 0.240E-02 0.023699 0.690E-04 514.6935
111 -263.582714 0.380E-03 0.802106 0.237E-02 0.023693 0.679E-04 517.4024
113 -263.582692 0.373E-03 0.801855 0.233E-02 0.023692 0.668E-04 523.1831
114 -263.582734 0.372E-03 0.802097 0.233E-02 0.023699 0.666E-04 524.7191
115 -263.582768 0.371E-03 0.802296 0.231E-02 0.023705 0.663E-04 526.9658
116 -263.582824 0.372E-03 0.802611 0.232E-02 0.023716 0.665E-04 528.3173
117 -263.582792 0.370E-03 0.802413 0.230E-02 0.023710 0.661E-04 530.9742
118 -263.582841 0.372E-03 0.802794 0.232E-02 0.023716 0.660E-04 532.0772
120 -263.582953 0.382E-03 0.803565 0.238E-02 0.023732 0.673E-04 537.9243
122 -263.582941 0.376E-03 0.803408 0.235E-02 0.023731 0.663E-04 539.8175
123 -263.582934 0.373E-03 0.803392 0.233E-02 0.023730 0.657E-04 544.5243
124 -263.582904 0.371E-03 0.803283 0.231E-02 0.023722 0.656E-04 550.8235
125 -263.582910 0.368E-03 0.803281 0.229E-02 0.023724 0.651E-04 555.4738
126 -263.582884 0.366E-03 0.803190 0.228E-02 0.023718 0.649E-04 556.5364
127 -263.582876 0.364E-03 0.803131 0.226E-02 0.023717 0.643E-04 557.8485
128 -263.582919 0.363E-03 0.803388 0.225E-02 0.023724 0.642E-04 560.7193
131 -263.582901 0.353E-03 0.803325 0.219E-02 0.023721 0.623E-04 565.4510
132 -263.582907 0.350E-03 0.803427 0.218E-02 0.023721 0.618E-04 567.0830
134 -263.582860 0.349E-03 0.803128 0.216E-02 0.023713 0.618E-04 568.9503
135 -263.582879 0.347E-03 0.803263 0.215E-02 0.023715 0.614E-04 572.8473
137 -263.582875 0.343E-03 0.803241 0.213E-02 0.023715 0.607E-04 578.5344
138 -263.582913 0.341E-03 0.803437 0.212E-02 0.023723 0.601E-04 582.5287
141 -263.582875 0.339E-03 0.803256 0.210E-02 0.023716 0.596E-04 584.9624
142 -263.582876 0.336E-03 0.803258 0.208E-02 0.023716 0.592E-04 587.2071
143 -263.582876 0.334E-03 0.803196 0.207E-02 0.023717 0.588E-04 589.9660
144 -263.582887 0.332E-03 0.803177 0.205E-02 0.023721 0.585E-04 592.4693
145 -263.582878 0.329E-03 0.803131 0.204E-02 0.023720 0.582E-04 593.4705
146 -263.582860 0.328E-03 0.803066 0.203E-02 0.023715 0.579E-04 596.2478
147 -263.582849 0.317E-03 0.802987 0.197E-02 0.023713 0.561E-04 598.3209
149 -263.582827 0.313E-03 0.802795 0.195E-02 0.023711 0.554E-04 601.7906
151 -263.582786 0.310E-03 0.802577 0.193E-02 0.023703 0.549E-04 603.9012
152 -263.582784 0.308E-03 0.802644 0.192E-02 0.023701 0.546E-04 607.7914
153 -263.582810 0.307E-03 0.802796 0.191E-02 0.023706 0.545E-04 613.4069
154 -263.582788 0.306E-03 0.802674 0.190E-02 0.023701 0.543E-04 614.6548
155 -263.582817 0.306E-03 0.802834 0.190E-02 0.023707 0.542E-04 617.1338
156 -263.582783 0.306E-03 0.802580 0.190E-02 0.023702 0.541E-04 620.1217
158 -263.582759 0.304E-03 0.802352 0.189E-02 0.023700 0.538E-04 623.4107
159 -263.582756 0.302E-03 0.802346 0.188E-02 0.023699 0.535E-04 625.6120
160 -263.582719 0.302E-03 0.802083 0.188E-02 0.023694 0.534E-04 628.3493
162 -263.582747 0.299E-03 0.802160 0.186E-02 0.023701 0.530E-04 631.6011
163 -263.582750 0.297E-03 0.802129 0.185E-02 0.023703 0.527E-04 633.7409
165 -263.582780 0.295E-03 0.802352 0.184E-02 0.023707 0.522E-04 636.9001
167 -263.582721 0.295E-03 0.801991 0.183E-02 0.023697 0.523E-04 640.1131
168 -263.582728 0.294E-03 0.801997 0.182E-02 0.023699 0.521E-04 641.6590
169 -263.582755 0.293E-03 0.802131 0.182E-02 0.023704 0.521E-04 644.1154
170 -263.582735 0.292E-03 0.801986 0.181E-02 0.023701 0.518E-04 647.4821
171 -263.582717 0.292E-03 0.801993 0.182E-02 0.023695 0.516E-04 649.8722
172 -263.582756 0.293E-03 0.802181 0.182E-02 0.023703 0.520E-04 652.4296
174 -263.582803 0.292E-03 0.802429 0.181E-02 0.023712 0.519E-04 654.4274
175 -263.582793 0.290E-03 0.802386 0.180E-02 0.023710 0.516E-04 657.9302
176 -263.582794 0.289E-03 0.802400 0.179E-02 0.023710 0.513E-04 660.6123
177 -263.582793 0.287E-03 0.802414 0.178E-02 0.023709 0.510E-04 661.7841
180 -263.582751 0.282E-03 0.801916 0.174E-02 0.023708 0.505E-04 664.6993
181 -263.582759 0.281E-03 0.802010 0.173E-02 0.023708 0.502E-04 666.4545
182 -263.582745 0.280E-03 0.801890 0.172E-02 0.023707 0.499E-04 669.8545
187 -263.582741 0.273E-03 0.801781 0.168E-02 0.023709 0.489E-04 671.1975
188 -263.582731 0.272E-03 0.801770 0.167E-02 0.023706 0.487E-04 675.9793
190 -263.582676 0.273E-03 0.801243 0.169E-02 0.023702 0.487E-04 677.4136
191 -263.582670 0.272E-03 0.801167 0.168E-02 0.023702 0.484E-04 681.5722
192 -263.582643 0.272E-03 0.801026 0.168E-02 0.023697 0.484E-04 683.1273
193 -263.582673 0.272E-03 0.801210 0.168E-02 0.023702 0.484E-04 685.6571
196 -263.582631 0.270E-03 0.800861 0.167E-02 0.023697 0.481E-04 689.9764
198 -263.582658 0.268E-03 0.801014 0.166E-02 0.023702 0.478E-04 692.6535
199 -263.582664 0.267E-03 0.801055 0.165E-02 0.023703 0.476E-04 695.3955
206 -263.582643 0.261E-03 0.800819 0.161E-02 0.023703 0.464E-04 697.2775
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.369504767068112E-002
-------
.. >>>>> [ RES MEM : 4.363686 GB ] [ VIRT MEM : 15.618538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1200.620927 s ] [ CPU TIME: 140218.695005 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.289471 GB ] [ VIRT MEM : 15.519932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1200.662432 s ] [ CPU TIME: 140224.008080 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8478890019018722
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.44776701
# PT2 -0.13482047 0.00025903
# rPT2 -0.13169984 0.00025304
#
# E+PT2 -263.58258748 0.00025903
# E+rPT2 -263.57946685 0.00025304
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 4.653640588746425E-003
E = -263.447767010911
Variance = 0.800413498036629 +/- 1.602984118841922E-003
PT norm = 0.153931957925186 +/- 1.495593064977598E-004
PT2 = -0.134820473559245 +/- 2.590322897342108E-004
rPT2 = -0.131699839582125 +/- 2.530365760033847E-004
E+PT2 = -263.582587484470 +/- 2.590322897342108E-004
E+rPT2 = -263.579466850493 +/- 2.530365760033847E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.56261688191
Vee = 296.722004739519
Vecp = 0.000000000000000E+000
T = 263.141304911040
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1406 -263.62030682
-0.1518 -263.62039285
-0.1705 -263.61762674
-0.2043 -263.61164480
-0.2537 -263.60742176
-0.3107 -263.60672926
-0.3721 -263.60606880
=========== ===================
* Number of unique alpha determinants 189314
* Number of unique beta determinants 189237
.. >>>>> [ RES MEM : 3.641163 GB ] [ VIRT MEM : 15.304611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1208.496589 s ] [ CPU TIME: 141143.818915 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) 4.665715258568525
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4477670109 0.004654 0.232E-02
1 -263.4583349527 0.005349 0.136E-03
2 -263.4585652031 0.005355 0.154E-04
3 -263.4586098797 0.005464 0.347E-05
4 -263.4586190356 0.005503 0.676E-06
5 -263.4586207538 0.005508 0.109E-06
6 -263.4586210425 0.005511 0.172E-07
7 -263.4586210928 0.005514 0.350E-08
8 -263.4586211022 0.005516 0.576E-09
9 -263.4586211039 0.005517 0.935E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.331051 GB ] [ VIRT MEM : 18.878036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1261.160435 s ] [ CPU TIME: 146943.004173 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.713818 GB ] [ VIRT MEM : 15.354584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1261.386782 s ] [ CPU TIME: 146962.347706 s ] <<<<< ..
* Energy of state 1 -263.4586211039497
* S^2 of state 1 0.5516798330707407E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.482510 GB ] [ VIRT MEM : 15.118214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1278.523283 s ] [ CPU TIME: 147187.530201 s ] <<<<< ..
* Number of generators 2621436
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.607143 GB ] [ VIRT MEM : 15.252666 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1279.242805 s ] [ CPU TIME: 147269.109408 s ] <<<<< ..
* Number of selectors 2621436
* pt2_n_tasks_max 263
* PT2 Energy denominator -263.4586211039497
.. >>>>> [ RES MEM : 3.996254 GB ] [ VIRT MEM : 15.670479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1280.139930 s ] [ CPU TIME: 147380.289200 s ] <<<<< ..
* Number of generators 2621436
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.015717 GB ] [ VIRT MEM : 15.691967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1280.179110 s ] [ CPU TIME: 147383.435527 s ] <<<<< ..
* Number of selectors 2621436
* pt2_n_tasks_max 263
* Number of tasks 3313267
* Number of fragmented tasks 30594
* Number of threads for PT2 128
* Memory (Gb) 50.31359919056296
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.578577 0.334E-02 0.727286 0.213E-01 0.020625 0.560E-03 135.9689
4 -263.578914 0.227E-02 0.728790 0.142E-01 0.020685 0.387E-03 173.8207
5 -263.579432 0.180E-02 0.731511 0.111E-01 0.020805 0.319E-03 204.3486
6 -263.579956 0.156E-02 0.736981 0.106E-01 0.020828 0.262E-03 237.5216
7 -263.579987 0.131E-02 0.737249 0.890E-02 0.020821 0.219E-03 266.4809
8 -263.580540 0.127E-02 0.739569 0.800E-02 0.020942 0.227E-03 300.2416
9 -263.580597 0.111E-02 0.739644 0.702E-02 0.020962 0.201E-03 333.5122
10 -263.581242 0.121E-02 0.742179 0.687E-02 0.021108 0.238E-03 342.0278
11 -263.581467 0.112E-02 0.744780 0.675E-02 0.021116 0.215E-03 356.2402
12 -263.582029 0.117E-02 0.748411 0.718E-02 0.021206 0.216E-03 384.5273
13 -263.581613 0.116E-02 0.745616 0.718E-02 0.021138 0.210E-03 403.6067
14 -263.581777 0.108E-02 0.746944 0.678E-02 0.021156 0.195E-03 433.8505
15 -263.581930 0.102E-02 0.747248 0.645E-02 0.021202 0.182E-03 459.2649
17 -263.581374 0.987E-03 0.744022 0.635E-02 0.021102 0.175E-03 475.9353
18 -263.581334 0.930E-03 0.743564 0.600E-02 0.021098 0.164E-03 496.2652
19 -263.581681 0.947E-03 0.745607 0.604E-02 0.021158 0.167E-03 526.5676
20 -263.581703 0.901E-03 0.745742 0.574E-02 0.021164 0.159E-03 553.8605
21 -263.581648 0.858E-03 0.745224 0.548E-02 0.021159 0.151E-03 562.0207
22 -263.581549 0.824E-03 0.744643 0.526E-02 0.021139 0.146E-03 579.8576
23 -263.581723 0.806E-03 0.746213 0.526E-02 0.021154 0.140E-03 587.3750
24 -263.581733 0.772E-03 0.746232 0.504E-02 0.021157 0.134E-03 606.5664
25 -263.581941 0.762E-03 0.747250 0.494E-02 0.021199 0.133E-03 617.6667
26 -263.581692 0.774E-03 0.745989 0.492E-02 0.021150 0.137E-03 622.2179
27 -263.581564 0.756E-03 0.745274 0.478E-02 0.021124 0.134E-03 647.7344
28 -263.581649 0.733E-03 0.745866 0.465E-02 0.021133 0.129E-03 674.5678
29 -263.582175 0.884E-03 0.749321 0.568E-02 0.021214 0.149E-03 702.2114
30 -263.582285 0.861E-03 0.749932 0.552E-02 0.021235 0.145E-03 725.7412
31 -263.582349 0.835E-03 0.750479 0.536E-02 0.021242 0.141E-03 731.8653
32 -263.582565 0.843E-03 0.751659 0.539E-02 0.021282 0.142E-03 761.9540
33 -263.582568 0.817E-03 0.751832 0.523E-02 0.021279 0.138E-03 775.8704
34 -263.582640 0.795E-03 0.752281 0.509E-02 0.021288 0.134E-03 806.0809
35 -263.582645 0.772E-03 0.752359 0.494E-02 0.021287 0.130E-03 812.8308
36 -263.582924 0.801E-03 0.753980 0.507E-02 0.021336 0.136E-03 824.0452
37 -263.583016 0.773E-03 0.754733 0.491E-02 0.021347 0.131E-03 830.5664
38 -263.582856 0.769E-03 0.753688 0.489E-02 0.021324 0.130E-03 840.3572
39 -263.582863 0.749E-03 0.754002 0.477E-02 0.021317 0.126E-03 849.3127
40 -263.582862 0.730E-03 0.754134 0.465E-02 0.021315 0.123E-03 858.3292
41 -263.583010 0.727E-03 0.755377 0.471E-02 0.021333 0.122E-03 880.2917
42 -263.583072 0.715E-03 0.755928 0.469E-02 0.021340 0.118E-03 910.3281
43 -263.583199 0.709E-03 0.756842 0.467E-02 0.021357 0.117E-03 932.4090
44 -263.583162 0.694E-03 0.756521 0.458E-02 0.021355 0.114E-03 938.6603
45 -263.583248 0.684E-03 0.757444 0.457E-02 0.021358 0.111E-03 950.3597
46 -263.583238 0.673E-03 0.757447 0.450E-02 0.021357 0.109E-03 954.5239
47 -263.583259 0.658E-03 0.757628 0.441E-02 0.021358 0.107E-03 974.7743
48 -263.583221 0.645E-03 0.757470 0.431E-02 0.021349 0.105E-03 982.5588
49 -263.583171 0.635E-03 0.757112 0.425E-02 0.021342 0.103E-03 992.7504
50 -263.583364 0.651E-03 0.758091 0.428E-02 0.021380 0.108E-03 1011.3930
51 -263.583534 0.661E-03 0.759176 0.433E-02 0.021407 0.109E-03 1025.0126
52 -263.583567 0.649E-03 0.759348 0.425E-02 0.021412 0.107E-03 1031.0419
53 -263.583541 0.637E-03 0.759132 0.418E-02 0.021409 0.105E-03 1040.7454
54 -263.583537 0.625E-03 0.759178 0.410E-02 0.021408 0.103E-03 1053.6055
55 -263.583448 0.627E-03 0.758323 0.413E-02 0.021403 0.103E-03 1060.8352
56 -263.583505 0.618E-03 0.758652 0.407E-02 0.021413 0.101E-03 1068.7879
57 -263.583581 0.612E-03 0.759105 0.402E-02 0.021425 0.100E-03 1072.6815
58 -263.583465 0.612E-03 0.758329 0.403E-02 0.021407 0.100E-03 1086.8203
59 -263.583550 0.608E-03 0.758885 0.400E-02 0.021421 0.996E-04 1089.0703
60 -263.583577 0.598E-03 0.759061 0.393E-02 0.021425 0.980E-04 1095.3634
61 -263.583567 0.588E-03 0.758821 0.388E-02 0.021427 0.964E-04 1103.2565
62 -263.583692 0.592E-03 0.759618 0.389E-02 0.021447 0.970E-04 1110.1269
63 -263.583726 0.573E-03 0.760008 0.378E-02 0.021447 0.933E-04 1125.2497
64 -263.583681 0.565E-03 0.759878 0.373E-02 0.021435 0.926E-04 1127.2387
65 -263.583618 0.560E-03 0.759519 0.369E-02 0.021425 0.917E-04 1133.7806
66 -263.583558 0.555E-03 0.759213 0.364E-02 0.021414 0.910E-04 1135.1687
67 -263.583635 0.552E-03 0.759625 0.361E-02 0.021429 0.908E-04 1142.8637
68 -263.583569 0.548E-03 0.759167 0.359E-02 0.021419 0.900E-04 1159.0562
69 -263.583494 0.545E-03 0.758702 0.357E-02 0.021406 0.896E-04 1163.6917
70 -263.583537 0.546E-03 0.758836 0.354E-02 0.021416 0.906E-04 1167.2178
71 -263.583548 0.538E-03 0.758811 0.349E-02 0.021419 0.894E-04 1186.8698
72 -263.583495 0.534E-03 0.758453 0.346E-02 0.021411 0.886E-04 1188.8952
73 -263.583436 0.530E-03 0.758061 0.344E-02 0.021401 0.880E-04 1193.0894
74 -263.583452 0.523E-03 0.758192 0.339E-02 0.021402 0.868E-04 1216.7585
75 -263.583437 0.516E-03 0.758094 0.335E-02 0.021399 0.856E-04 1220.4294
76 -263.583437 0.509E-03 0.758093 0.330E-02 0.021399 0.845E-04 1227.0655
77 -263.583586 0.524E-03 0.758837 0.334E-02 0.021428 0.885E-04 1240.7329
78 -263.583584 0.517E-03 0.758737 0.330E-02 0.021430 0.874E-04 1251.9526
79 -263.583553 0.511E-03 0.758569 0.326E-02 0.021424 0.865E-04 1254.2432
80 -263.583437 0.511E-03 0.757938 0.325E-02 0.021401 0.864E-04 1274.6978
81 -263.583431 0.505E-03 0.757814 0.321E-02 0.021401 0.853E-04 1280.3962
82 -263.583377 0.501E-03 0.757562 0.319E-02 0.021390 0.850E-04 1288.1493
83 -263.583337 0.497E-03 0.757354 0.315E-02 0.021382 0.843E-04 1292.4145
84 -263.583402 0.495E-03 0.757687 0.313E-02 0.021395 0.843E-04 1303.6715
85 -263.583382 0.490E-03 0.757576 0.310E-02 0.021392 0.834E-04 1307.5415
86 -263.583437 0.487E-03 0.757959 0.309E-02 0.021400 0.828E-04 1315.0852
87 -263.583474 0.483E-03 0.758305 0.307E-02 0.021403 0.819E-04 1330.1818
89 -263.583519 0.476E-03 0.758514 0.302E-02 0.021413 0.811E-04 1336.4352
90 -263.583451 0.476E-03 0.758078 0.302E-02 0.021402 0.809E-04 1337.7082
91 -263.583309 0.482E-03 0.757073 0.308E-02 0.021382 0.813E-04 1358.4252
92 -263.583350 0.479E-03 0.757198 0.305E-02 0.021392 0.810E-04 1365.3710
93 -263.583348 0.474E-03 0.757107 0.302E-02 0.021394 0.801E-04 1374.0264
94 -263.583308 0.470E-03 0.756955 0.299E-02 0.021384 0.798E-04 1376.2432
95 -263.583398 0.474E-03 0.757412 0.299E-02 0.021401 0.807E-04 1383.0109
96 -263.583395 0.469E-03 0.757445 0.296E-02 0.021399 0.799E-04 1389.6094
97 -263.583389 0.464E-03 0.757401 0.293E-02 0.021398 0.791E-04 1397.6556
98 -263.583365 0.460E-03 0.757177 0.291E-02 0.021396 0.783E-04 1405.8931
100 -263.583316 0.453E-03 0.756820 0.287E-02 0.021389 0.769E-04 1410.0022
101 -263.583305 0.448E-03 0.756680 0.284E-02 0.021389 0.761E-04 1414.2848
102 -263.583318 0.446E-03 0.756786 0.281E-02 0.021392 0.765E-04 1418.1640
103 -263.583360 0.444E-03 0.756851 0.279E-02 0.021404 0.767E-04 1428.4983
104 -263.583304 0.443E-03 0.756510 0.278E-02 0.021394 0.765E-04 1444.8846
105 -263.583275 0.440E-03 0.756281 0.276E-02 0.021391 0.758E-04 1454.0014
106 -263.583331 0.439E-03 0.756536 0.275E-02 0.021403 0.760E-04 1457.5294
107 -263.583353 0.435E-03 0.756826 0.274E-02 0.021403 0.752E-04 1461.9042
108 -263.583403 0.434E-03 0.757134 0.273E-02 0.021411 0.750E-04 1463.2871
109 -263.583389 0.430E-03 0.757060 0.271E-02 0.021408 0.743E-04 1469.5641
110 -263.583351 0.428E-03 0.756770 0.270E-02 0.021404 0.738E-04 1473.0533
111 -263.583363 0.424E-03 0.756838 0.267E-02 0.021406 0.731E-04 1484.3613
112 -263.583291 0.427E-03 0.756270 0.271E-02 0.021397 0.730E-04 1487.7980
113 -263.583363 0.430E-03 0.756664 0.274E-02 0.021410 0.732E-04 1496.7733
114 -263.583426 0.431E-03 0.757035 0.274E-02 0.021421 0.733E-04 1513.3506
115 -263.583379 0.430E-03 0.756756 0.273E-02 0.021413 0.731E-04 1517.2091
117 -263.583394 0.423E-03 0.756791 0.269E-02 0.021418 0.720E-04 1519.8169
118 -263.583405 0.419E-03 0.756860 0.266E-02 0.021420 0.714E-04 1525.7910
119 -263.583455 0.419E-03 0.757148 0.266E-02 0.021429 0.713E-04 1533.2529
120 -263.583444 0.416E-03 0.757047 0.264E-02 0.021427 0.707E-04 1542.5500
121 -263.583447 0.412E-03 0.757042 0.262E-02 0.021428 0.701E-04 1543.8623
122 -263.583484 0.410E-03 0.757279 0.260E-02 0.021434 0.698E-04 1554.7521
123 -263.583478 0.407E-03 0.757217 0.258E-02 0.021434 0.692E-04 1566.8891
124 -263.583454 0.404E-03 0.757119 0.257E-02 0.021429 0.689E-04 1577.2802
125 -263.583415 0.402E-03 0.756941 0.254E-02 0.021420 0.684E-04 1588.1414
126 -263.583360 0.402E-03 0.756606 0.255E-02 0.021410 0.685E-04 1599.9489
127 -263.583453 0.410E-03 0.757009 0.256E-02 0.021431 0.711E-04 1602.7340
128 -263.583408 0.409E-03 0.756769 0.255E-02 0.021422 0.711E-04 1614.1038
129 -263.583370 0.408E-03 0.756502 0.254E-02 0.021417 0.707E-04 1616.6454
130 -263.583401 0.406E-03 0.756652 0.253E-02 0.021423 0.704E-04 1619.2353
131 -263.583448 0.405E-03 0.756968 0.253E-02 0.021430 0.702E-04 1627.5222
132 -263.583504 0.406E-03 0.757266 0.253E-02 0.021440 0.705E-04 1630.2052
133 -263.583562 0.407E-03 0.757626 0.253E-02 0.021450 0.706E-04 1631.4973
134 -263.583519 0.407E-03 0.757371 0.253E-02 0.021442 0.705E-04 1641.2063
135 -263.583574 0.407E-03 0.757790 0.254E-02 0.021449 0.703E-04 1642.2181
136 -263.583525 0.407E-03 0.757514 0.254E-02 0.021440 0.704E-04 1648.6246
137 -263.583528 0.404E-03 0.757602 0.252E-02 0.021438 0.699E-04 1660.1570
138 -263.583492 0.395E-03 0.757380 0.247E-02 0.021433 0.685E-04 1666.2859
139 -263.583480 0.393E-03 0.757278 0.245E-02 0.021432 0.680E-04 1671.4131
140 -263.583466 0.390E-03 0.757246 0.244E-02 0.021428 0.676E-04 1674.9871
141 -263.583452 0.388E-03 0.757153 0.242E-02 0.021426 0.672E-04 1679.6534
142 -263.583426 0.386E-03 0.757001 0.241E-02 0.021421 0.669E-04 1682.6714
143 -263.583415 0.383E-03 0.756989 0.239E-02 0.021418 0.665E-04 1693.5543
144 -263.583429 0.381E-03 0.757106 0.238E-02 0.021419 0.660E-04 1698.0070
145 -263.583433 0.378E-03 0.757087 0.236E-02 0.021421 0.656E-04 1704.1804
146 -263.583436 0.376E-03 0.757086 0.234E-02 0.021421 0.651E-04 1708.4839
147 -263.583405 0.374E-03 0.756952 0.233E-02 0.021414 0.651E-04 1720.2430
148 -263.583444 0.374E-03 0.757045 0.232E-02 0.021425 0.656E-04 1726.3546
150 -263.583413 0.369E-03 0.756849 0.230E-02 0.021420 0.646E-04 1733.9918
151 -263.583434 0.367E-03 0.756998 0.229E-02 0.021423 0.642E-04 1735.7500
152 -263.583423 0.365E-03 0.756957 0.227E-02 0.021420 0.638E-04 1745.1138
153 -263.583434 0.362E-03 0.756995 0.226E-02 0.021423 0.635E-04 1754.6162
154 -263.583433 0.360E-03 0.756984 0.224E-02 0.021423 0.631E-04 1760.8036
155 -263.583450 0.358E-03 0.757088 0.223E-02 0.021426 0.627E-04 1770.4244
156 -263.583454 0.353E-03 0.757180 0.220E-02 0.021423 0.616E-04 1774.9734
157 -263.583511 0.356E-03 0.757522 0.221E-02 0.021433 0.620E-04 1782.1080
158 -263.583547 0.355E-03 0.757768 0.221E-02 0.021438 0.618E-04 1786.1573
159 -263.583531 0.353E-03 0.757754 0.220E-02 0.021434 0.616E-04 1793.1847
160 -263.583509 0.352E-03 0.757635 0.219E-02 0.021430 0.614E-04 1804.5764
162 -263.583534 0.348E-03 0.757802 0.217E-02 0.021433 0.608E-04 1809.9449
163 -263.583593 0.351E-03 0.758136 0.218E-02 0.021444 0.614E-04 1812.4519
164 -263.583620 0.350E-03 0.758320 0.217E-02 0.021448 0.611E-04 1816.2259
165 -263.583618 0.348E-03 0.758402 0.216E-02 0.021445 0.608E-04 1819.9574
166 -263.583594 0.347E-03 0.758268 0.215E-02 0.021440 0.606E-04 1824.4066
167 -263.583580 0.345E-03 0.758160 0.214E-02 0.021438 0.603E-04 1825.6405
168 -263.583519 0.342E-03 0.757698 0.212E-02 0.021430 0.601E-04 1836.4929
169 -263.583502 0.341E-03 0.757586 0.211E-02 0.021427 0.598E-04 1840.2166
170 -263.583482 0.339E-03 0.757493 0.210E-02 0.021423 0.596E-04 1849.7779
171 -263.583497 0.338E-03 0.757611 0.209E-02 0.021425 0.593E-04 1851.5359
172 -263.583523 0.337E-03 0.757743 0.209E-02 0.021431 0.592E-04 1860.1777
173 -263.583534 0.335E-03 0.757886 0.208E-02 0.021430 0.588E-04 1867.6426
174 -263.583590 0.338E-03 0.758282 0.210E-02 0.021438 0.590E-04 1868.8038
175 -263.583611 0.337E-03 0.758411 0.210E-02 0.021442 0.588E-04 1878.3247
176 -263.583616 0.335E-03 0.758442 0.208E-02 0.021442 0.585E-04 1882.2867
177 -263.583609 0.333E-03 0.758360 0.207E-02 0.021442 0.582E-04 1887.3403
179 -263.583575 0.330E-03 0.758187 0.206E-02 0.021436 0.578E-04 1892.5945
180 -263.583554 0.329E-03 0.758076 0.205E-02 0.021431 0.576E-04 1894.8662
181 -263.583580 0.328E-03 0.758271 0.205E-02 0.021435 0.574E-04 1902.1515
182 -263.583654 0.325E-03 0.758810 0.202E-02 0.021444 0.568E-04 1908.0857
183 -263.583660 0.323E-03 0.758840 0.201E-02 0.021445 0.565E-04 1910.4681
185 -263.583643 0.320E-03 0.758708 0.199E-02 0.021443 0.560E-04 1913.0201
186 -263.583653 0.319E-03 0.758816 0.198E-02 0.021444 0.557E-04 1919.2856
188 -263.583767 0.321E-03 0.759477 0.198E-02 0.021464 0.564E-04 1921.1718
189 -263.583788 0.320E-03 0.759656 0.198E-02 0.021466 0.562E-04 1926.4473
190 -263.583807 0.319E-03 0.759801 0.197E-02 0.021469 0.559E-04 1933.3101
191 -263.583807 0.317E-03 0.759806 0.196E-02 0.021469 0.556E-04 1937.0059
192 -263.583798 0.316E-03 0.759787 0.195E-02 0.021466 0.554E-04 1939.0127
193 -263.583836 0.317E-03 0.760020 0.195E-02 0.021472 0.555E-04 1941.9743
194 -263.583845 0.315E-03 0.760098 0.195E-02 0.021473 0.552E-04 1951.3349
196 -263.583868 0.312E-03 0.760175 0.193E-02 0.021478 0.548E-04 1955.2891
197 -263.583871 0.311E-03 0.760188 0.192E-02 0.021479 0.545E-04 1956.7665
198 -263.583866 0.309E-03 0.760166 0.191E-02 0.021478 0.542E-04 1961.5647
199 -263.583878 0.308E-03 0.760196 0.190E-02 0.021481 0.540E-04 1963.4035
201 -263.583974 0.309E-03 0.760776 0.190E-02 0.021497 0.543E-04 1969.2247
203 -263.583956 0.307E-03 0.760691 0.189E-02 0.021494 0.538E-04 1975.2107
206 -263.583911 0.304E-03 0.760380 0.187E-02 0.021487 0.532E-04 1978.0753
207 -263.583912 0.302E-03 0.760302 0.186E-02 0.021489 0.530E-04 1985.1065
208 -263.583904 0.301E-03 0.760228 0.185E-02 0.021489 0.528E-04 1986.2548
209 -263.583874 0.301E-03 0.760028 0.186E-02 0.021484 0.527E-04 1987.9395
210 -263.583885 0.300E-03 0.760134 0.185E-02 0.021485 0.525E-04 1991.1516
213 -263.583910 0.300E-03 0.760237 0.184E-02 0.021491 0.530E-04 1993.9646
214 -263.583942 0.300E-03 0.760444 0.184E-02 0.021496 0.530E-04 1997.7356
215 -263.584002 0.302E-03 0.760901 0.185E-02 0.021504 0.532E-04 2005.7646
216 -263.583998 0.301E-03 0.760895 0.185E-02 0.021503 0.529E-04 2008.2038
217 -263.584011 0.299E-03 0.760944 0.184E-02 0.021506 0.528E-04 2011.2236
218 -263.584007 0.298E-03 0.760916 0.183E-02 0.021505 0.525E-04 2030.3295
224 -263.583923 0.293E-03 0.760501 0.180E-02 0.021489 0.517E-04 2032.3567
226 -263.583940 0.291E-03 0.760668 0.179E-02 0.021491 0.514E-04 2039.7164
228 -263.583912 0.290E-03 0.760496 0.178E-02 0.021485 0.511E-04 2044.7742
229 -263.583933 0.290E-03 0.760678 0.179E-02 0.021488 0.510E-04 2048.4498
230 -263.583939 0.289E-03 0.760715 0.178E-02 0.021489 0.507E-04 2050.4999
231 -263.583955 0.283E-03 0.760739 0.173E-02 0.021494 0.501E-04 2057.8007
232 -263.583938 0.282E-03 0.760641 0.172E-02 0.021491 0.500E-04 2062.5411
234 -263.583971 0.282E-03 0.760766 0.172E-02 0.021498 0.501E-04 2064.3186
235 -263.583956 0.282E-03 0.760668 0.172E-02 0.021496 0.499E-04 2066.7346
236 -263.583966 0.281E-03 0.760754 0.171E-02 0.021497 0.497E-04 2068.5785
237 -263.583972 0.279E-03 0.760761 0.170E-02 0.021499 0.496E-04 2076.9400
241 -263.583918 0.277E-03 0.760561 0.169E-02 0.021487 0.492E-04 2079.7131
242 -263.583915 0.276E-03 0.760534 0.168E-02 0.021486 0.490E-04 2081.4454
244 -263.583927 0.274E-03 0.760649 0.167E-02 0.021487 0.486E-04 2086.6118
245 -263.583945 0.273E-03 0.760812 0.167E-02 0.021489 0.485E-04 2089.1395
247 -263.583945 0.272E-03 0.760838 0.166E-02 0.021488 0.481E-04 2094.3875
248 -263.583962 0.268E-03 0.760912 0.165E-02 0.021492 0.474E-04 2097.1393
250 -263.583940 0.267E-03 0.760748 0.164E-02 0.021489 0.473E-04 2103.4369
251 -263.583927 0.266E-03 0.760653 0.164E-02 0.021487 0.471E-04 2105.7145
252 -263.583916 0.266E-03 0.760572 0.163E-02 0.021486 0.469E-04 2108.8526
253 -263.583920 0.265E-03 0.760576 0.162E-02 0.021487 0.468E-04 2119.9108
257 -263.583910 0.263E-03 0.760462 0.161E-02 0.021487 0.466E-04 2123.4776
258 -263.583919 0.262E-03 0.760566 0.161E-02 0.021487 0.464E-04 2126.6521
259 -263.583940 0.262E-03 0.760680 0.161E-02 0.021491 0.464E-04 2134.4355
260 -263.583944 0.261E-03 0.760707 0.160E-02 0.021491 0.462E-04 2135.5145
263 -263.583972 0.259E-03 0.760907 0.159E-02 0.021495 0.458E-04 2142.9999
264 -263.583941 0.260E-03 0.760730 0.160E-02 0.021489 0.460E-04 2144.0306
265 -263.583941 0.259E-03 0.760774 0.159E-02 0.021488 0.458E-04 2146.3228
266 -263.583952 0.259E-03 0.760737 0.160E-02 0.021493 0.455E-04 2152.1832
267 -263.583967 0.258E-03 0.760818 0.159E-02 0.021496 0.454E-04 2154.5044
268 -263.583975 0.258E-03 0.760859 0.159E-02 0.021497 0.453E-04 2157.2296
269 -263.583961 0.257E-03 0.760769 0.159E-02 0.021495 0.452E-04 2161.7469
271 -263.584004 0.258E-03 0.760989 0.158E-02 0.021503 0.455E-04 2169.7148
273 -263.584023 0.256E-03 0.761106 0.158E-02 0.021507 0.453E-04 2172.8609
275 -263.584015 0.255E-03 0.761137 0.156E-02 0.021504 0.450E-04 2178.3697
276 -263.584002 0.254E-03 0.761047 0.156E-02 0.021502 0.449E-04 2179.9382
277 -263.584021 0.254E-03 0.761154 0.156E-02 0.021506 0.449E-04 2182.0537
278 -263.584031 0.253E-03 0.761231 0.156E-02 0.021507 0.447E-04 2188.5040
281 -263.584021 0.251E-03 0.761158 0.154E-02 0.021505 0.444E-04 2195.4200
284 -263.584043 0.250E-03 0.761317 0.154E-02 0.021509 0.441E-04 2198.4295
285 -263.584040 0.250E-03 0.761402 0.153E-02 0.021505 0.441E-04 2203.4396
287 -263.584034 0.248E-03 0.761383 0.152E-02 0.021503 0.438E-04 2205.1114
288 -263.584023 0.248E-03 0.761349 0.152E-02 0.021500 0.437E-04 2206.2982
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.150047358415741E-002
-------
.. >>>>> [ RES MEM : 5.276775 GB ] [ VIRT MEM : 16.675701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3499.577341 s ] [ CPU TIME: 429595.172405 s ] <<<<< ..
* Number of generators 2621436
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.276775 GB ] [ VIRT MEM : 16.675701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3499.629524 s ] [ CPU TIME: 429601.850948 s ] <<<<< ..
* Number of selectors 2621436
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8585218886874544
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.45862110
# PT2 -0.12540483 0.00024684
# rPT2 -0.12276531 0.00024164
#
# E+PT2 -263.58402593 0.00024684
# E+rPT2 -263.58138642 0.00024164
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 5.516798330707407E-003
E = -263.458621103950
Variance = 0.761374577882662 +/- 1.513471461125824E-003
PT norm = 0.146630397885832 +/- 1.486347355268653E-004
PT2 = -0.125404825879786 +/- 2.468375449609743E-004
rPT2 = -0.122765313499832 +/- 2.416421248390526E-004
E+PT2 = -263.584025929829 +/- 2.468375449609743E-004
E+rPT2 = -263.581386417449 +/- 2.416421248390526E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.57333600889
Vee = 296.698308029270
Vecp = 0.000000000000000E+000
T = 263.164866655226
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1317 -263.60776233
-0.1406 -263.61373034
-0.1518 -263.61663538
-0.1705 -263.61636332
-0.2043 -263.61210917
-0.2537 -263.60829453
-0.3107 -263.60742169
=========== ===================
* Number of unique alpha determinants 303419
* Number of unique beta determinants 303309
.. >>>>> [ RES MEM : 4.850033 GB ] [ VIRT MEM : 16.959141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3519.361674 s ] [ CPU TIME: 431780.291353 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 128
* Memory(Gb) 8.936519876122475
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4586211039 0.005517 0.225E-02
1 -263.4692853421 0.006084 0.208E-03
2 -263.4695133259 0.006109 0.133E-04
3 -263.4695515878 0.006208 0.207E-05
4 -263.4695575295 0.006245 0.424E-06
5 -263.4695586799 0.006252 0.812E-07
6 -263.4695589076 0.006254 0.139E-07
7 -263.4695589473 0.006255 0.234E-08
8 -263.4695589539 0.006255 0.403E-09
9 -263.4695589551 0.006255 0.726E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.455318 GB ] [ VIRT MEM : 24.387302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3657.008061 s ] [ CPU TIME: 446471.927210 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.220898 GB ] [ VIRT MEM : 17.340412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3657.467399 s ] [ CPU TIME: 446484.799495 s ] <<<<< ..
* Energy of state 1 -263.4695589550956
* S^2 of state 1 0.6255072219297874E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.207172 GB ] [ VIRT MEM : 17.340412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3689.501145 s ] [ CPU TIME: 446842.388562 s ] <<<<< ..
* Number of generators 5242874
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.310032 GB ] [ VIRT MEM : 17.428249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3691.032175 s ] [ CPU TIME: 446973.894278 s ] <<<<< ..
* Number of selectors 5242874
* pt2_n_tasks_max 525
* PT2 Energy denominator -263.4695589550956
.. >>>>> [ RES MEM : 6.014469 GB ] [ VIRT MEM : 18.189808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3693.112459 s ] [ CPU TIME: 447219.685379 s ] <<<<< ..
* Number of generators 5242874
* Number of comb teeth 100
.. >>>>> [ RES MEM : 6.016483 GB ] [ VIRT MEM : 18.189808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3693.220156 s ] [ CPU TIME: 447219.792944 s ] <<<<< ..
* Number of selectors 5242874
* pt2_n_tasks_max 525
* Number of tasks 6358833
* Number of fragmented tasks 31464
* Number of threads for PT2 128
* Memory (Gb) 58.56300024680793
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.583813 0.231E-02 0.710264 0.188E-01 0.019118 0.299E-03 391.6197
4 -263.582810 0.189E-02 0.703121 0.149E-01 0.018959 0.261E-03 496.4152
5 -263.584971 0.272E-02 0.715138 0.171E-01 0.019352 0.465E-03 593.5185
6 -263.586353 0.264E-02 0.723567 0.165E-01 0.019578 0.446E-03 697.7905
7 -263.586010 0.224E-02 0.721936 0.139E-01 0.019506 0.381E-03 787.4187
8 -263.586348 0.196E-02 0.725215 0.125E-01 0.019534 0.327E-03 883.2589
9 -263.585907 0.177E-02 0.722283 0.114E-01 0.019466 0.293E-03 967.8368
10 -263.586018 0.158E-02 0.724010 0.103E-01 0.019462 0.261E-03 997.2296
11 -263.585645 0.148E-02 0.722106 0.948E-02 0.019387 0.248E-03 1040.2763
12 -263.586114 0.143E-02 0.724483 0.897E-02 0.019481 0.246E-03 1118.0935
13 -263.586265 0.132E-02 0.725183 0.838E-02 0.019515 0.223E-03 1169.0684
14 -263.585849 0.129E-02 0.722212 0.832E-02 0.019456 0.215E-03 1247.0491
15 -263.585614 0.122E-02 0.720844 0.786E-02 0.019415 0.204E-03 1318.8810
16 -263.585280 0.119E-02 0.718838 0.762E-02 0.019359 0.199E-03 1324.4104
17 -263.585692 0.119E-02 0.721176 0.753E-02 0.019431 0.201E-03 1347.6898
18 -263.585557 0.113E-02 0.720058 0.719E-02 0.019413 0.190E-03 1416.4958
19 -263.585276 0.111E-02 0.718417 0.705E-02 0.019365 0.184E-03 1492.7047
20 -263.585278 0.105E-02 0.718068 0.669E-02 0.019376 0.175E-03 1577.7146
21 -263.585336 0.100E-02 0.718094 0.636E-02 0.019393 0.167E-03 1597.0975
22 -263.585131 0.977E-03 0.716948 0.617E-02 0.019357 0.163E-03 1637.5032
23 -263.585257 0.942E-03 0.717422 0.591E-02 0.019386 0.159E-03 1670.8759
24 -263.585505 0.936E-03 0.719052 0.589E-02 0.019424 0.157E-03 1724.0996
25 -263.585215 0.950E-03 0.716960 0.607E-02 0.019380 0.157E-03 1747.1125
26 -263.585112 0.918E-03 0.716183 0.588E-02 0.019366 0.152E-03 1760.5553
27 -263.585400 0.929E-03 0.717282 0.577E-02 0.019430 0.160E-03 1842.7581
28 -263.585388 0.895E-03 0.717899 0.559E-02 0.019412 0.155E-03 1920.1646
29 -263.585327 0.866E-03 0.717695 0.539E-02 0.019397 0.150E-03 1989.8393
30 -263.585671 0.905E-03 0.719778 0.562E-02 0.019458 0.157E-03 2059.8800
31 -263.585569 0.881E-03 0.718902 0.551E-02 0.019447 0.152E-03 2080.1367
32 -263.585390 0.871E-03 0.717713 0.546E-02 0.019419 0.149E-03 2145.9999
33 -263.585379 0.844E-03 0.717983 0.530E-02 0.019411 0.145E-03 2184.3650
34 -263.585451 0.812E-03 0.718254 0.509E-02 0.019426 0.140E-03 2257.1602
35 -263.585483 0.789E-03 0.718517 0.495E-02 0.019430 0.135E-03 2292.4425
36 -263.585544 0.769E-03 0.718888 0.482E-02 0.019439 0.132E-03 2332.4786
37 -263.585545 0.748E-03 0.718902 0.469E-02 0.019439 0.128E-03 2361.5510
38 -263.585251 0.786E-03 0.716941 0.497E-02 0.019394 0.133E-03 2373.7109
39 -263.585456 0.787E-03 0.718327 0.496E-02 0.019423 0.133E-03 2412.6798
40 -263.585714 0.810E-03 0.720105 0.516E-02 0.019462 0.135E-03 2446.5805
41 -263.585779 0.792E-03 0.720592 0.505E-02 0.019471 0.132E-03 2515.1968
42 -263.585798 0.773E-03 0.720746 0.493E-02 0.019474 0.129E-03 2574.2519
43 -263.586031 0.790E-03 0.721975 0.497E-02 0.019520 0.134E-03 2638.0237
44 -263.586014 0.772E-03 0.722026 0.486E-02 0.019514 0.131E-03 2651.1099
45 -263.586179 0.779E-03 0.722781 0.484E-02 0.019547 0.134E-03 2682.9435
46 -263.586081 0.768E-03 0.722237 0.477E-02 0.019530 0.133E-03 2691.1207
47 -263.586061 0.752E-03 0.721839 0.468E-02 0.019534 0.130E-03 2761.1849
48 -263.586030 0.735E-03 0.721743 0.457E-02 0.019527 0.127E-03 2778.0355
49 -263.585967 0.722E-03 0.721452 0.449E-02 0.019514 0.125E-03 2795.5262
50 -263.586189 0.742E-03 0.722658 0.456E-02 0.019555 0.129E-03 2847.8101
51 -263.586010 0.749E-03 0.721429 0.464E-02 0.019528 0.129E-03 2878.3763
52 -263.586115 0.742E-03 0.722230 0.462E-02 0.019542 0.127E-03 2899.9755
53 -263.586174 0.730E-03 0.722664 0.455E-02 0.019550 0.125E-03 2915.3131
54 -263.586375 0.753E-03 0.724161 0.471E-02 0.019575 0.128E-03 2958.5896
55 -263.586288 0.744E-03 0.723513 0.467E-02 0.019563 0.126E-03 2981.8824
56 -263.586213 0.735E-03 0.723027 0.461E-02 0.019552 0.124E-03 2994.2001
57 -263.586241 0.722E-03 0.723227 0.453E-02 0.019556 0.122E-03 3006.2988
58 -263.586264 0.710E-03 0.723534 0.446E-02 0.019556 0.120E-03 3038.4709
59 -263.586266 0.698E-03 0.723719 0.439E-02 0.019553 0.118E-03 3050.5027
60 -263.586377 0.695E-03 0.724399 0.437E-02 0.019571 0.118E-03 3068.3972
61 -263.586273 0.694E-03 0.723889 0.437E-02 0.019549 0.117E-03 3082.9990
62 -263.586306 0.683E-03 0.724429 0.433E-02 0.019546 0.115E-03 3112.7878
63 -263.586376 0.676E-03 0.724930 0.429E-02 0.019557 0.114E-03 3161.5351
64 -263.586506 0.678E-03 0.725541 0.427E-02 0.019586 0.116E-03 3163.4089
65 -263.586391 0.677E-03 0.724889 0.425E-02 0.019565 0.116E-03 3179.6992
66 -263.586488 0.674E-03 0.725548 0.424E-02 0.019579 0.115E-03 3184.5089
67 -263.586472 0.664E-03 0.725429 0.417E-02 0.019577 0.113E-03 3204.5454
68 -263.586465 0.654E-03 0.725512 0.411E-02 0.019572 0.112E-03 3223.3401
69 -263.586443 0.645E-03 0.725409 0.405E-02 0.019567 0.110E-03 3252.9482
70 -263.586432 0.635E-03 0.725582 0.400E-02 0.019559 0.109E-03 3263.5019
71 -263.586353 0.631E-03 0.725048 0.398E-02 0.019549 0.107E-03 3310.9372
72 -263.586393 0.623E-03 0.725413 0.394E-02 0.019554 0.106E-03 3317.5699
73 -263.586390 0.614E-03 0.725469 0.389E-02 0.019551 0.105E-03 3330.1577
74 -263.586355 0.607E-03 0.725048 0.386E-02 0.019550 0.103E-03 3386.5297
75 -263.586307 0.601E-03 0.724758 0.381E-02 0.019543 0.102E-03 3395.1894
76 -263.586297 0.593E-03 0.724649 0.377E-02 0.019542 0.101E-03 3405.1264
77 -263.586263 0.587E-03 0.724614 0.372E-02 0.019530 0.100E-03 3449.1363
78 -263.586238 0.580E-03 0.724364 0.368E-02 0.019528 0.988E-04 3485.0422
79 -263.586291 0.575E-03 0.724678 0.365E-02 0.019538 0.980E-04 3490.3070
80 -263.586283 0.568E-03 0.724645 0.360E-02 0.019537 0.967E-04 3542.7721
81 -263.586291 0.561E-03 0.724741 0.356E-02 0.019537 0.955E-04 3548.6635
82 -263.586240 0.557E-03 0.724294 0.354E-02 0.019531 0.945E-04 3572.8459
83 -263.586197 0.552E-03 0.724025 0.351E-02 0.019524 0.937E-04 3588.1425
84 -263.586143 0.548E-03 0.723726 0.348E-02 0.019513 0.931E-04 3619.8736
85 -263.586263 0.554E-03 0.724416 0.351E-02 0.019535 0.946E-04 3621.4070
86 -263.586267 0.555E-03 0.724327 0.349E-02 0.019539 0.952E-04 3660.9614
87 -263.586226 0.550E-03 0.723937 0.347E-02 0.019535 0.942E-04 3697.4295
88 -263.586229 0.544E-03 0.723963 0.343E-02 0.019536 0.931E-04 3707.4429
89 -263.586322 0.545E-03 0.724371 0.342E-02 0.019555 0.941E-04 3719.5947
90 -263.586373 0.542E-03 0.724751 0.340E-02 0.019563 0.933E-04 3725.2056
91 -263.586360 0.535E-03 0.724742 0.337E-02 0.019559 0.921E-04 3771.6369
92 -263.586370 0.529E-03 0.724723 0.333E-02 0.019562 0.911E-04 3791.6010
93 -263.586321 0.526E-03 0.724492 0.331E-02 0.019551 0.907E-04 3806.4441
94 -263.586355 0.521E-03 0.724750 0.328E-02 0.019555 0.898E-04 3816.0440
95 -263.586351 0.516E-03 0.724663 0.325E-02 0.019555 0.888E-04 3822.3729
96 -263.586378 0.511E-03 0.724862 0.322E-02 0.019559 0.880E-04 3844.2684
97 -263.586363 0.506E-03 0.724875 0.319E-02 0.019553 0.872E-04 3876.2451
98 -263.586380 0.501E-03 0.724978 0.316E-02 0.019557 0.864E-04 3887.5206
99 -263.586318 0.500E-03 0.724591 0.315E-02 0.019547 0.861E-04 3890.7327
100 -263.586297 0.495E-03 0.724484 0.312E-02 0.019542 0.854E-04 3900.8022
101 -263.586248 0.495E-03 0.724180 0.312E-02 0.019535 0.847E-04 3921.8416
102 -263.586203 0.492E-03 0.723992 0.310E-02 0.019525 0.844E-04 3923.8446
103 -263.586218 0.487E-03 0.724152 0.307E-02 0.019526 0.836E-04 3946.6078
104 -263.586175 0.484E-03 0.723868 0.306E-02 0.019519 0.830E-04 3988.6891
105 -263.586157 0.480E-03 0.723870 0.303E-02 0.019513 0.825E-04 4015.5631
107 -263.586170 0.472E-03 0.724034 0.298E-02 0.019513 0.814E-04 4028.2162
108 -263.586124 0.470E-03 0.723750 0.296E-02 0.019505 0.810E-04 4034.7901
109 -263.586117 0.466E-03 0.723660 0.294E-02 0.019506 0.803E-04 4049.1756
110 -263.586147 0.463E-03 0.723900 0.292E-02 0.019510 0.796E-04 4058.5580
111 -263.586129 0.459E-03 0.723826 0.289E-02 0.019506 0.790E-04 4086.9924
112 -263.586144 0.455E-03 0.723948 0.287E-02 0.019508 0.783E-04 4098.4368
113 -263.586114 0.452E-03 0.723807 0.285E-02 0.019501 0.779E-04 4123.7226
114 -263.586181 0.453E-03 0.724304 0.287E-02 0.019511 0.778E-04 4138.8013
115 -263.586257 0.455E-03 0.724660 0.286E-02 0.019527 0.788E-04 4153.2448
116 -263.586239 0.452E-03 0.724548 0.284E-02 0.019525 0.781E-04 4163.5708
117 -263.586188 0.454E-03 0.724303 0.286E-02 0.019514 0.784E-04 4174.6053
118 -263.586260 0.456E-03 0.724789 0.287E-02 0.019525 0.785E-04 4183.3595
119 -263.586242 0.453E-03 0.724706 0.285E-02 0.019521 0.780E-04 4191.6181
120 -263.586172 0.454E-03 0.724260 0.286E-02 0.019509 0.782E-04 4226.8873
121 -263.586137 0.452E-03 0.723985 0.285E-02 0.019505 0.777E-04 4234.7818
122 -263.586137 0.448E-03 0.724097 0.283E-02 0.019502 0.771E-04 4251.5930
123 -263.586157 0.445E-03 0.724283 0.281E-02 0.019503 0.765E-04 4282.7790
124 -263.586124 0.443E-03 0.724013 0.280E-02 0.019499 0.759E-04 4318.7959
125 -263.586059 0.444E-03 0.723539 0.282E-02 0.019490 0.759E-04 4330.1658
126 -263.586059 0.440E-03 0.723529 0.280E-02 0.019490 0.753E-04 4362.5739
127 -263.585982 0.444E-03 0.722998 0.283E-02 0.019479 0.756E-04 4369.5917
128 -263.586111 0.437E-03 0.723721 0.277E-02 0.019502 0.748E-04 4392.1026
129 -263.586089 0.434E-03 0.723575 0.276E-02 0.019499 0.743E-04 4399.4971
130 -263.586105 0.431E-03 0.723632 0.274E-02 0.019503 0.738E-04 4412.8643
131 -263.586103 0.428E-03 0.723620 0.271E-02 0.019503 0.733E-04 4425.6678
132 -263.586113 0.425E-03 0.723812 0.270E-02 0.019501 0.727E-04 4439.3903
134 -263.586129 0.420E-03 0.723919 0.268E-02 0.019504 0.717E-04 4459.6892
135 -263.586157 0.418E-03 0.724024 0.266E-02 0.019510 0.714E-04 4465.8427
136 -263.586163 0.415E-03 0.723975 0.264E-02 0.019513 0.710E-04 4486.7294
137 -263.586179 0.410E-03 0.724074 0.261E-02 0.019516 0.702E-04 4524.8954
138 -263.586207 0.408E-03 0.724243 0.260E-02 0.019521 0.699E-04 4535.1195
139 -263.586218 0.405E-03 0.724253 0.258E-02 0.019524 0.695E-04 4542.3817
140 -263.586185 0.403E-03 0.724098 0.257E-02 0.019518 0.693E-04 4546.5217
141 -263.586185 0.401E-03 0.724064 0.255E-02 0.019518 0.688E-04 4563.7749
142 -263.586230 0.400E-03 0.724354 0.255E-02 0.019526 0.687E-04 4582.5334
143 -263.586199 0.398E-03 0.724119 0.254E-02 0.019522 0.683E-04 4602.3218
144 -263.586175 0.396E-03 0.723909 0.253E-02 0.019520 0.679E-04 4621.6857
145 -263.586196 0.394E-03 0.724095 0.252E-02 0.019522 0.675E-04 4629.5526
146 -263.586209 0.392E-03 0.724117 0.250E-02 0.019525 0.671E-04 4638.9693
147 -263.586217 0.389E-03 0.724083 0.249E-02 0.019529 0.667E-04 4667.1393
148 -263.586222 0.385E-03 0.723951 0.246E-02 0.019534 0.658E-04 4674.5241
149 -263.586202 0.383E-03 0.723799 0.245E-02 0.019531 0.654E-04 4689.1903
150 -263.586218 0.380E-03 0.723938 0.244E-02 0.019533 0.650E-04 4696.0509
151 -263.586210 0.378E-03 0.723755 0.243E-02 0.019535 0.646E-04 4709.3527
152 -263.586200 0.376E-03 0.723731 0.241E-02 0.019532 0.642E-04 4735.9751
153 -263.586197 0.373E-03 0.723738 0.240E-02 0.019531 0.638E-04 4753.0205
154 -263.586152 0.373E-03 0.723433 0.240E-02 0.019524 0.638E-04 4770.9111
155 -263.586164 0.371E-03 0.723509 0.239E-02 0.019526 0.634E-04 4787.9144
156 -263.586167 0.369E-03 0.723563 0.237E-02 0.019526 0.630E-04 4801.5316
157 -263.586177 0.367E-03 0.723647 0.236E-02 0.019527 0.626E-04 4813.5732
158 -263.586152 0.365E-03 0.723500 0.235E-02 0.019522 0.623E-04 4831.5285
159 -263.586172 0.364E-03 0.723735 0.234E-02 0.019522 0.620E-04 4840.2727
160 -263.586127 0.364E-03 0.723449 0.234E-02 0.019515 0.621E-04 4865.2264
161 -263.586149 0.363E-03 0.723565 0.233E-02 0.019519 0.618E-04 4873.2843
162 -263.586096 0.364E-03 0.723235 0.234E-02 0.019510 0.621E-04 4883.0491
163 -263.586097 0.362E-03 0.723222 0.233E-02 0.019511 0.617E-04 4897.1660
164 -263.586056 0.362E-03 0.722984 0.232E-02 0.019504 0.617E-04 4901.6993
165 -263.586024 0.361E-03 0.722767 0.232E-02 0.019499 0.615E-04 4921.5170
166 -263.585985 0.361E-03 0.722438 0.233E-02 0.019495 0.613E-04 4927.2945
167 -263.585988 0.359E-03 0.722452 0.232E-02 0.019495 0.609E-04 4943.0746
168 -263.586018 0.358E-03 0.722640 0.231E-02 0.019500 0.608E-04 4956.1692
169 -263.586016 0.356E-03 0.722582 0.230E-02 0.019501 0.604E-04 4965.6893
170 -263.585943 0.356E-03 0.722012 0.230E-02 0.019492 0.602E-04 4986.7325
171 -263.585952 0.354E-03 0.722022 0.228E-02 0.019495 0.599E-04 4995.1630
172 -263.585964 0.352E-03 0.722076 0.227E-02 0.019497 0.596E-04 5012.6565
173 -263.585979 0.350E-03 0.722131 0.226E-02 0.019501 0.594E-04 5016.1530
174 -263.585982 0.348E-03 0.722076 0.225E-02 0.019503 0.591E-04 5034.9867
175 -263.586008 0.347E-03 0.722293 0.224E-02 0.019506 0.588E-04 5042.8762
176 -263.586023 0.346E-03 0.722377 0.223E-02 0.019509 0.585E-04 5045.0200
177 -263.586030 0.344E-03 0.722442 0.222E-02 0.019510 0.582E-04 5060.7092
178 -263.586026 0.342E-03 0.722405 0.221E-02 0.019510 0.579E-04 5063.8213
179 -263.586030 0.340E-03 0.722442 0.220E-02 0.019510 0.576E-04 5065.7822
180 -263.586046 0.346E-03 0.722433 0.223E-02 0.019515 0.585E-04 5071.2124
181 -263.586043 0.344E-03 0.722502 0.222E-02 0.019513 0.582E-04 5080.8754
182 -263.586005 0.344E-03 0.722292 0.222E-02 0.019506 0.583E-04 5093.8770
184 -263.585970 0.341E-03 0.722079 0.220E-02 0.019500 0.578E-04 5100.6648
185 -263.585939 0.341E-03 0.721840 0.220E-02 0.019496 0.577E-04 5103.7710
186 -263.585957 0.340E-03 0.721999 0.219E-02 0.019498 0.574E-04 5109.5593
187 -263.585949 0.338E-03 0.721966 0.218E-02 0.019497 0.571E-04 5118.4576
188 -263.585920 0.337E-03 0.721792 0.218E-02 0.019492 0.570E-04 5122.4106
189 -263.585908 0.340E-03 0.721829 0.218E-02 0.019487 0.574E-04 5142.5892
190 -263.585882 0.339E-03 0.721633 0.218E-02 0.019484 0.573E-04 5147.8771
191 -263.585900 0.338E-03 0.721737 0.217E-02 0.019487 0.570E-04 5159.0994
192 -263.585900 0.336E-03 0.721763 0.216E-02 0.019486 0.567E-04 5167.7685
193 -263.585876 0.335E-03 0.721646 0.215E-02 0.019481 0.567E-04 5176.8849
194 -263.585861 0.334E-03 0.721533 0.214E-02 0.019479 0.564E-04 5187.6199
195 -263.585845 0.332E-03 0.721444 0.213E-02 0.019476 0.562E-04 5196.6613
197 -263.585821 0.329E-03 0.721364 0.211E-02 0.019470 0.558E-04 5209.8476
198 -263.585828 0.328E-03 0.721422 0.210E-02 0.019471 0.555E-04 5221.4276
199 -263.585830 0.326E-03 0.721509 0.209E-02 0.019469 0.553E-04 5225.4763
201 -263.585800 0.324E-03 0.721363 0.207E-02 0.019463 0.549E-04 5234.2898
202 -263.585839 0.322E-03 0.721659 0.207E-02 0.019468 0.545E-04 5241.3736
203 -263.585838 0.320E-03 0.721668 0.206E-02 0.019467 0.542E-04 5251.2725
204 -263.585812 0.320E-03 0.721495 0.206E-02 0.019463 0.541E-04 5254.3947
206 -263.585846 0.318E-03 0.721681 0.205E-02 0.019469 0.538E-04 5263.2415
207 -263.585848 0.317E-03 0.721654 0.204E-02 0.019471 0.536E-04 5275.9826
208 -263.585828 0.316E-03 0.721510 0.203E-02 0.019468 0.534E-04 5282.2051
212 -263.585756 0.313E-03 0.721139 0.201E-02 0.019454 0.532E-04 5296.7316
213 -263.585753 0.312E-03 0.721118 0.200E-02 0.019453 0.529E-04 5305.9007
214 -263.585750 0.310E-03 0.721053 0.199E-02 0.019454 0.527E-04 5314.1250
215 -263.585758 0.309E-03 0.721087 0.198E-02 0.019456 0.525E-04 5325.8302
216 -263.585731 0.306E-03 0.720794 0.196E-02 0.019455 0.518E-04 5333.9313
217 -263.585718 0.304E-03 0.720705 0.196E-02 0.019453 0.516E-04 5343.8290
218 -263.585714 0.303E-03 0.720673 0.195E-02 0.019453 0.514E-04 5353.2478
220 -263.585783 0.304E-03 0.721127 0.196E-02 0.019464 0.515E-04 5362.5837
221 -263.585813 0.304E-03 0.721328 0.196E-02 0.019469 0.515E-04 5372.9193
222 -263.585769 0.306E-03 0.721057 0.197E-02 0.019461 0.518E-04 5380.3036
223 -263.585748 0.306E-03 0.720884 0.197E-02 0.019459 0.516E-04 5382.0934
224 -263.585714 0.306E-03 0.720724 0.196E-02 0.019452 0.519E-04 5396.9461
226 -263.585707 0.303E-03 0.720797 0.195E-02 0.019448 0.515E-04 5406.3646
227 -263.585695 0.302E-03 0.720687 0.194E-02 0.019446 0.513E-04 5410.6818
228 -263.585677 0.302E-03 0.720570 0.194E-02 0.019443 0.512E-04 5425.6237
229 -263.585699 0.301E-03 0.720648 0.193E-02 0.019448 0.512E-04 5440.0182
230 -263.585711 0.300E-03 0.720753 0.192E-02 0.019450 0.510E-04 5446.7285
231 -263.585720 0.299E-03 0.720830 0.192E-02 0.019451 0.507E-04 5454.3118
232 -263.585739 0.298E-03 0.720931 0.191E-02 0.019454 0.507E-04 5466.6286
234 -263.585754 0.292E-03 0.721106 0.187E-02 0.019454 0.499E-04 5475.6732
235 -263.585758 0.291E-03 0.721101 0.186E-02 0.019456 0.497E-04 5484.4196
236 -263.585766 0.290E-03 0.721163 0.185E-02 0.019457 0.495E-04 5487.3139
237 -263.585791 0.290E-03 0.721303 0.185E-02 0.019461 0.495E-04 5499.5188
240 -263.585791 0.287E-03 0.721296 0.183E-02 0.019461 0.490E-04 5505.8539
241 -263.585847 0.291E-03 0.721569 0.185E-02 0.019472 0.500E-04 5512.8419
242 -263.585842 0.290E-03 0.721535 0.184E-02 0.019472 0.498E-04 5522.2464
244 -263.585846 0.291E-03 0.721511 0.183E-02 0.019474 0.501E-04 5536.4805
245 -263.585863 0.290E-03 0.721615 0.183E-02 0.019476 0.500E-04 5542.0232
247 -263.585855 0.288E-03 0.721590 0.182E-02 0.019475 0.493E-04 5551.5367
248 -263.585850 0.287E-03 0.721592 0.181E-02 0.019473 0.492E-04 5557.6765
250 -263.585810 0.286E-03 0.721355 0.180E-02 0.019466 0.490E-04 5568.0628
251 -263.585837 0.286E-03 0.721515 0.180E-02 0.019470 0.490E-04 5580.7583
252 -263.585861 0.286E-03 0.721669 0.180E-02 0.019474 0.490E-04 5585.9185
253 -263.585836 0.286E-03 0.721495 0.181E-02 0.019471 0.490E-04 5593.5522
254 -263.585838 0.285E-03 0.721462 0.180E-02 0.019472 0.488E-04 5599.9009
255 -263.585819 0.284E-03 0.721362 0.179E-02 0.019468 0.487E-04 5610.1266
256 -263.585816 0.283E-03 0.721314 0.179E-02 0.019469 0.485E-04 5614.7006
257 -263.585817 0.282E-03 0.721320 0.178E-02 0.019469 0.483E-04 5624.1484
258 -263.585827 0.281E-03 0.721396 0.178E-02 0.019470 0.482E-04 5632.7831
259 -263.585881 0.285E-03 0.721745 0.180E-02 0.019478 0.487E-04 5643.1473
260 -263.585884 0.284E-03 0.721777 0.180E-02 0.019478 0.485E-04 5654.5462
262 -263.585866 0.285E-03 0.721643 0.180E-02 0.019477 0.488E-04 5658.1965
263 -263.585879 0.284E-03 0.721740 0.180E-02 0.019478 0.486E-04 5668.0939
264 -263.585872 0.283E-03 0.721711 0.179E-02 0.019477 0.484E-04 5674.0876
265 -263.585951 0.284E-03 0.722279 0.179E-02 0.019488 0.486E-04 5683.9589
266 -263.585926 0.284E-03 0.722117 0.179E-02 0.019484 0.486E-04 5698.6862
267 -263.585936 0.283E-03 0.722165 0.178E-02 0.019485 0.485E-04 5703.5332
268 -263.585965 0.283E-03 0.722342 0.178E-02 0.019490 0.485E-04 5712.7377
269 -263.585950 0.283E-03 0.722231 0.178E-02 0.019488 0.484E-04 5715.9790
270 -263.585962 0.282E-03 0.722294 0.178E-02 0.019490 0.483E-04 5727.8769
271 -263.585981 0.282E-03 0.722391 0.177E-02 0.019494 0.482E-04 5733.0208
272 -263.586004 0.282E-03 0.722534 0.177E-02 0.019498 0.482E-04 5748.8686
275 -263.585981 0.281E-03 0.722349 0.176E-02 0.019495 0.481E-04 5757.0247
276 -263.585974 0.280E-03 0.722273 0.176E-02 0.019495 0.479E-04 5762.3324
277 -263.585993 0.279E-03 0.722396 0.176E-02 0.019498 0.478E-04 5774.9974
278 -263.585961 0.280E-03 0.722161 0.177E-02 0.019494 0.478E-04 5777.7660
279 -263.585966 0.279E-03 0.722188 0.176E-02 0.019495 0.477E-04 5786.0241
280 -263.585965 0.278E-03 0.722181 0.175E-02 0.019495 0.475E-04 5791.8070
281 -263.585988 0.278E-03 0.722305 0.175E-02 0.019499 0.475E-04 5803.1654
282 -263.585986 0.277E-03 0.722249 0.175E-02 0.019499 0.473E-04 5807.9285
284 -263.585966 0.276E-03 0.722122 0.174E-02 0.019496 0.472E-04 5818.8745
285 -263.585990 0.272E-03 0.722359 0.170E-02 0.019498 0.468E-04 5821.0569
287 -263.585986 0.271E-03 0.722311 0.169E-02 0.019497 0.465E-04 5833.6593
288 -263.586003 0.270E-03 0.722395 0.169E-02 0.019501 0.465E-04 5841.3079
289 -263.585994 0.270E-03 0.722334 0.168E-02 0.019499 0.464E-04 5859.2244
290 -263.586003 0.269E-03 0.722406 0.168E-02 0.019500 0.462E-04 5861.7675
292 -263.585977 0.268E-03 0.722242 0.167E-02 0.019496 0.460E-04 5866.8072
293 -263.585961 0.267E-03 0.722152 0.167E-02 0.019493 0.459E-04 5879.4553
294 -263.585945 0.267E-03 0.722028 0.167E-02 0.019491 0.458E-04 5890.3189
296 -263.585961 0.265E-03 0.722172 0.166E-02 0.019493 0.455E-04 5896.3544
297 -263.585996 0.267E-03 0.722397 0.167E-02 0.019499 0.458E-04 5905.6182
298 -263.585998 0.266E-03 0.722379 0.167E-02 0.019500 0.456E-04 5908.6524
299 -263.585988 0.265E-03 0.722340 0.166E-02 0.019497 0.455E-04 5923.2899
300 -263.585991 0.264E-03 0.722353 0.165E-02 0.019498 0.454E-04 5926.9702
302 -263.586010 0.263E-03 0.722477 0.165E-02 0.019501 0.452E-04 5937.4849
304 -263.586002 0.262E-03 0.722436 0.164E-02 0.019500 0.449E-04 5950.0312
305 -263.586002 0.259E-03 0.722407 0.162E-02 0.019500 0.446E-04 5956.1451
306 -263.586014 0.259E-03 0.722480 0.162E-02 0.019502 0.445E-04 5967.2023
307 -263.586024 0.258E-03 0.722553 0.162E-02 0.019504 0.444E-04 5980.0406
308 -263.586018 0.258E-03 0.722511 0.161E-02 0.019503 0.443E-04 5984.2575
310 -263.586028 0.256E-03 0.722543 0.160E-02 0.019505 0.440E-04 5996.8903
311 -263.586014 0.255E-03 0.722466 0.160E-02 0.019503 0.440E-04 6007.1712
312 -263.586000 0.255E-03 0.722337 0.160E-02 0.019501 0.438E-04 6013.9150
313 -263.586013 0.255E-03 0.722426 0.160E-02 0.019503 0.437E-04 6025.5885
316 -263.586031 0.253E-03 0.722564 0.159E-02 0.019506 0.433E-04 6039.1422
317 -263.586045 0.252E-03 0.722650 0.158E-02 0.019508 0.433E-04 6043.7250
318 -263.586030 0.252E-03 0.722551 0.158E-02 0.019506 0.432E-04 6052.4564
319 -263.586034 0.251E-03 0.722581 0.158E-02 0.019506 0.430E-04 6055.0339
320 -263.586049 0.251E-03 0.722663 0.157E-02 0.019509 0.430E-04 6066.2809
321 -263.586061 0.250E-03 0.722757 0.157E-02 0.019510 0.429E-04 6069.4461
322 -263.586026 0.252E-03 0.722519 0.159E-02 0.019505 0.431E-04 6073.0650
323 -263.586030 0.251E-03 0.722561 0.158E-02 0.019505 0.430E-04 6081.8979
324 -263.586054 0.252E-03 0.722728 0.158E-02 0.019509 0.430E-04 6084.2360
325 -263.586064 0.251E-03 0.722793 0.158E-02 0.019510 0.429E-04 6098.2026
328 -263.586080 0.248E-03 0.722788 0.156E-02 0.019516 0.425E-04 6111.2221
329 -263.586073 0.247E-03 0.722731 0.155E-02 0.019515 0.423E-04 6114.1427
330 -263.586053 0.247E-03 0.722582 0.155E-02 0.019512 0.423E-04 6136.9520
333 -263.586074 0.246E-03 0.722740 0.154E-02 0.019515 0.420E-04 6139.9630
334 -263.586068 0.245E-03 0.722711 0.154E-02 0.019513 0.419E-04 6144.4767
336 -263.586052 0.244E-03 0.722566 0.154E-02 0.019512 0.418E-04 6156.7543
337 -263.586053 0.244E-03 0.722565 0.153E-02 0.019513 0.417E-04 6157.8023
339 -263.586057 0.242E-03 0.722616 0.152E-02 0.019513 0.414E-04 6162.9464
340 -263.586030 0.243E-03 0.722448 0.153E-02 0.019508 0.416E-04 6165.8969
341 -263.586015 0.243E-03 0.722353 0.153E-02 0.019506 0.415E-04 6169.3215
342 -263.586020 0.242E-03 0.722389 0.152E-02 0.019507 0.414E-04 6174.0796
343 -263.586036 0.242E-03 0.722505 0.152E-02 0.019509 0.413E-04 6190.0133
344 -263.586033 0.241E-03 0.722477 0.152E-02 0.019509 0.412E-04 6195.9565
346 -263.586050 0.240E-03 0.722526 0.151E-02 0.019513 0.411E-04 6204.1808
348 -263.585992 0.241E-03 0.722036 0.151E-02 0.019507 0.411E-04 6214.0832
349 -263.585996 0.240E-03 0.722056 0.151E-02 0.019508 0.410E-04 6219.8358
350 -263.586010 0.240E-03 0.722158 0.151E-02 0.019510 0.409E-04 6227.0671
351 -263.585990 0.240E-03 0.722054 0.151E-02 0.019506 0.410E-04 6234.1644
352 -263.585980 0.239E-03 0.722018 0.150E-02 0.019504 0.409E-04 6243.4604
354 -263.585990 0.238E-03 0.722114 0.150E-02 0.019504 0.407E-04 6249.1505
356 -263.585979 0.237E-03 0.722016 0.149E-02 0.019503 0.405E-04 6256.7767
357 -263.585972 0.236E-03 0.721973 0.149E-02 0.019502 0.404E-04 6264.6581
359 -263.586016 0.237E-03 0.722214 0.149E-02 0.019510 0.406E-04 6279.5915
360 -263.586013 0.237E-03 0.722182 0.149E-02 0.019510 0.405E-04 6287.0446
361 -263.586054 0.240E-03 0.722465 0.151E-02 0.019516 0.408E-04 6294.9367
362 -263.586055 0.239E-03 0.722493 0.151E-02 0.019515 0.407E-04 6302.7090
363 -263.586061 0.238E-03 0.722547 0.150E-02 0.019516 0.406E-04 6307.7124
364 -263.586043 0.238E-03 0.722427 0.150E-02 0.019513 0.406E-04 6317.2631
367 -263.586019 0.237E-03 0.722250 0.149E-02 0.019509 0.404E-04 6324.8644
369 -263.586022 0.236E-03 0.722261 0.148E-02 0.019510 0.402E-04 6337.7374
370 -263.586023 0.235E-03 0.722260 0.148E-02 0.019511 0.401E-04 6342.6860
371 -263.586026 0.234E-03 0.722249 0.147E-02 0.019512 0.400E-04 6347.7660
372 -263.586026 0.234E-03 0.722230 0.147E-02 0.019512 0.399E-04 6362.3525
373 -263.586021 0.233E-03 0.722178 0.147E-02 0.019512 0.398E-04 6368.2782
374 -263.586015 0.233E-03 0.722107 0.147E-02 0.019512 0.397E-04 6377.3564
375 -263.585998 0.233E-03 0.722016 0.146E-02 0.019509 0.397E-04 6388.4390
378 -263.586003 0.231E-03 0.722040 0.146E-02 0.019509 0.396E-04 6391.8674
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.950845970062650E-002
-------
.. >>>>> [ RES MEM : 6.799217 GB ] [ VIRT MEM : 18.420757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10109.198108 s ] [ CPU TIME: 1263337.435138 s ] <<<<< ..
* Number of generators 5242874
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.799217 GB ] [ VIRT MEM : 18.420757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10109.311228 s ] [ CPU TIME: 1263337.548096 s ] <<<<< ..
* Number of selectors 5242874
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8687384604564576
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.46955896
# PT2 -0.11644133 0.00023088
# rPT2 -0.11421321 0.00022646
#
# E+PT2 -263.58600029 0.00023088
# E+rPT2 -263.58377216 0.00022646
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 6.255072219297874E-003
E = -263.469558955096
Variance = 0.722041775388300 +/- 1.452331898075401E-003
PT norm = 0.139672687740397 +/- 1.412466863905227E-004
PT2 = -0.116441331007676 +/- 2.308811642433701E-004
rPT2 = -0.114213207256631 +/- 2.264632157257108E-004
E+PT2 = -263.586000286103 +/- 2.308811642433701E-004
E+rPT2 = -263.583772162352 +/- 2.264632157257108E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.58563475393
Vee = 296.675715310772
Vecp = 0.000000000000000E+000
T = 263.188820267618
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1228 -263.61563374
-0.1317 -263.61177004
-0.1406 -263.61373630
-0.1518 -263.61565575
-0.1705 -263.61583876
-0.2043 -263.61257537
-0.2537 -263.60908790
=========== ===================
* Number of unique alpha determinants 492285
* Number of unique beta determinants 492505
.. >>>>> [ RES MEM : 7.590084 GB ] [ VIRT MEM : 20.289310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10174.202968 s ] [ CPU TIME: 1270518.425049 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) 17.27276981621981
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4695589551 0.006255 0.226E-02
1 -263.4807199987 0.006694 0.225E-03
2 -263.4809505613 0.006696 0.129E-04
3 -263.4809883608 0.006765 0.160E-05
4 -263.4809930102 0.006786 0.294E-06
5 -263.4809937757 0.006779 0.450E-07
6 -263.4809939042 0.006771 0.872E-08
7 -263.4809939302 0.006767 0.196E-08
8 -263.4809939359 0.006764 0.434E-09
9 -263.4809939372 0.006763 0.976E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.060043 GB ] [ VIRT MEM : 34.363327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10639.217174 s ] [ CPU TIME: 1321523.257503 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.513111 GB ] [ VIRT MEM : 20.183620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10640.099930 s ] [ CPU TIME: 1321533.384340 s ] <<<<< ..
* Energy of state 1 -263.4809939372394
* S^2 of state 1 0.6762763833104708E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 7.503777 GB ] [ VIRT MEM : 20.183620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10689.053286 s ] [ CPU TIME: 1322041.265747 s ] <<<<< ..
* Number of generators 10485750
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.213428 GB ] [ VIRT MEM : 19.096897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10692.464906 s ] [ CPU TIME: 1322249.628354 s ] <<<<< ..
* Number of selectors 10485750
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4809939372394
.. >>>>> [ RES MEM : 8.940254 GB ] [ VIRT MEM : 20.960033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10697.034031 s ] [ CPU TIME: 1322723.714227 s ] <<<<< ..
* Number of generators 10485750
* Number of comb teeth 100
.. >>>>> [ RES MEM : 8.940254 GB ] [ VIRT MEM : 20.960033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10697.252631 s ] [ CPU TIME: 1322723.932653 s ] <<<<< ..
* Number of selectors 10485750
* pt2_n_tasks_max 870
* Number of tasks 12120596
* Number of fragmented tasks 32016
* Number of threads for PT2 128
* Memory (Gb) 59.15755937434733
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.585725 0.214E-02 0.661660 0.119E-01 0.017208 0.425E-03 789.5646
4 -263.585436 0.149E-02 0.662243 0.816E-02 0.017091 0.315E-03 994.9053
5 -263.585342 0.113E-02 0.662286 0.617E-02 0.017058 0.240E-03 1182.7466
6 -263.584791 0.109E-02 0.657338 0.730E-02 0.017000 0.205E-03 1376.2094
7 -263.585193 0.100E-02 0.660428 0.691E-02 0.017046 0.178E-03 1553.4088
8 -263.585602 0.963E-03 0.663050 0.649E-02 0.017115 0.171E-03 1748.8879
9 -263.586077 0.989E-03 0.664753 0.600E-02 0.017225 0.190E-03 1931.5969
10 -263.586137 0.883E-03 0.664655 0.535E-02 0.017253 0.172E-03 1984.3080
11 -263.585961 0.817E-03 0.664126 0.486E-02 0.017209 0.161E-03 2050.2321
12 -263.586573 0.976E-03 0.668228 0.618E-02 0.017302 0.174E-03 2208.3348
13 -263.586994 0.994E-03 0.670314 0.606E-02 0.017388 0.182E-03 2309.5719
14 -263.587100 0.925E-03 0.671559 0.574E-02 0.017390 0.168E-03 2461.4948
15 -263.587021 0.864E-03 0.671814 0.535E-02 0.017359 0.160E-03 2588.3314
16 -263.586908 0.815E-03 0.670194 0.526E-02 0.017367 0.149E-03 2594.7188
17 -263.587063 0.781E-03 0.671792 0.520E-02 0.017380 0.141E-03 2649.7434
18 -263.587120 0.738E-03 0.672277 0.495E-02 0.017382 0.133E-03 2791.4473
19 -263.587175 0.700E-03 0.673037 0.474E-02 0.017381 0.126E-03 2953.5047
20 -263.587335 0.683E-03 0.674407 0.470E-02 0.017398 0.121E-03 3123.5074
21 -263.587630 0.711E-03 0.676151 0.476E-02 0.017447 0.125E-03 3149.8390
22 -263.587488 0.692E-03 0.675196 0.464E-02 0.017426 0.121E-03 3250.4711
23 -263.587475 0.661E-03 0.675635 0.446E-02 0.017410 0.117E-03 3289.6825
24 -263.587126 0.725E-03 0.673478 0.479E-02 0.017353 0.126E-03 3387.5943
25 -263.587241 0.705E-03 0.674606 0.473E-02 0.017362 0.121E-03 3468.5837
26 -263.587394 0.694E-03 0.675780 0.470E-02 0.017384 0.118E-03 3495.8411
27 -263.587456 0.672E-03 0.675840 0.454E-02 0.017402 0.115E-03 3652.6842
28 -263.587477 0.648E-03 0.675785 0.437E-02 0.017409 0.111E-03 3810.6512
29 -263.587585 0.634E-03 0.676626 0.430E-02 0.017421 0.108E-03 3958.6655
30 -263.587422 0.634E-03 0.675753 0.425E-02 0.017391 0.108E-03 4092.4605
31 -263.587330 0.620E-03 0.674888 0.420E-02 0.017383 0.105E-03 4128.2973
32 -263.587347 0.601E-03 0.675282 0.409E-02 0.017379 0.102E-03 4264.9711
33 -263.587142 0.620E-03 0.673727 0.425E-02 0.017352 0.103E-03 4330.1455
34 -263.587024 0.613E-03 0.673278 0.414E-02 0.017325 0.104E-03 4477.8452
35 -263.587130 0.604E-03 0.674272 0.414E-02 0.017333 0.101E-03 4542.4457
36 -263.587095 0.588E-03 0.674161 0.403E-02 0.017327 0.984E-04 4597.8181
37 -263.587656 0.804E-03 0.677675 0.528E-02 0.017418 0.133E-03 4628.4620
38 -263.587529 0.791E-03 0.676669 0.523E-02 0.017403 0.129E-03 4673.3407
39 -263.587573 0.771E-03 0.676811 0.510E-02 0.017412 0.126E-03 4732.1547
40 -263.587611 0.752E-03 0.676599 0.497E-02 0.017430 0.124E-03 4785.4132
41 -263.587642 0.734E-03 0.677080 0.487E-02 0.017426 0.121E-03 4926.6363
42 -263.587855 0.748E-03 0.678574 0.497E-02 0.017457 0.123E-03 5054.0785
43 -263.588141 0.785E-03 0.680100 0.509E-02 0.017510 0.131E-03 5184.4656
44 -263.588385 0.805E-03 0.681396 0.514E-02 0.017555 0.136E-03 5209.6262
45 -263.588280 0.794E-03 0.680883 0.505E-02 0.017535 0.134E-03 5272.0276
46 -263.588535 0.821E-03 0.682264 0.514E-02 0.017581 0.141E-03 5293.8192
47 -263.588587 0.805E-03 0.682650 0.504E-02 0.017590 0.138E-03 5416.8734
48 -263.588245 0.860E-03 0.680377 0.544E-02 0.017537 0.145E-03 5456.2801
49 -263.588066 0.862E-03 0.679132 0.547E-02 0.017510 0.145E-03 5520.3329
50 -263.588091 0.843E-03 0.679231 0.536E-02 0.017516 0.142E-03 5625.9931
51 -263.588101 0.826E-03 0.679118 0.525E-02 0.017522 0.139E-03 5685.4004
52 -263.588110 0.810E-03 0.679222 0.515E-02 0.017522 0.136E-03 5733.6630
53 -263.587956 0.810E-03 0.677969 0.521E-02 0.017504 0.135E-03 5757.5934
54 -263.587782 0.814E-03 0.677028 0.519E-02 0.017472 0.136E-03 5853.3148
55 -263.587670 0.806E-03 0.676218 0.516E-02 0.017455 0.135E-03 5900.5432
56 -263.587679 0.794E-03 0.676358 0.510E-02 0.017455 0.132E-03 5918.9950
57 -263.587560 0.788E-03 0.675484 0.509E-02 0.017440 0.130E-03 5930.6863
58 -263.587522 0.776E-03 0.675414 0.500E-02 0.017429 0.128E-03 6015.4253
59 -263.587548 0.763E-03 0.675788 0.493E-02 0.017427 0.126E-03 6024.3047
60 -263.587863 0.814E-03 0.677336 0.509E-02 0.017489 0.139E-03 6063.1397
61 -263.587939 0.804E-03 0.677865 0.503E-02 0.017501 0.137E-03 6120.0533
62 -263.587900 0.792E-03 0.677578 0.496E-02 0.017495 0.135E-03 6135.0206
63 -263.587816 0.782E-03 0.676887 0.493E-02 0.017486 0.132E-03 6221.1074
64 -263.587889 0.773E-03 0.677336 0.487E-02 0.017497 0.131E-03 6258.3223
65 -263.587822 0.764E-03 0.677203 0.480E-02 0.017480 0.130E-03 6270.6267
66 -263.587813 0.752E-03 0.676970 0.473E-02 0.017483 0.128E-03 6271.9751
67 -263.587824 0.741E-03 0.676855 0.466E-02 0.017490 0.126E-03 6312.5898
68 -263.587855 0.731E-03 0.677044 0.459E-02 0.017495 0.125E-03 6349.9860
69 -263.587920 0.723E-03 0.677401 0.454E-02 0.017507 0.123E-03 6403.6724
70 -263.588023 0.720E-03 0.678037 0.452E-02 0.017524 0.123E-03 6419.5216
71 -263.587979 0.711E-03 0.677627 0.447E-02 0.017520 0.121E-03 6512.9768
72 -263.587938 0.702E-03 0.677480 0.441E-02 0.017510 0.120E-03 6530.8151
73 -263.587957 0.693E-03 0.677705 0.436E-02 0.017510 0.118E-03 6566.0505
74 -263.588123 0.704E-03 0.678539 0.438E-02 0.017542 0.121E-03 6668.2025
75 -263.588189 0.697E-03 0.678984 0.434E-02 0.017552 0.120E-03 6698.1658
76 -263.588358 0.708E-03 0.680016 0.441E-02 0.017581 0.122E-03 6717.1944
77 -263.588334 0.699E-03 0.679815 0.435E-02 0.017579 0.120E-03 6797.1153
78 -263.588364 0.691E-03 0.679920 0.430E-02 0.017586 0.119E-03 6839.4958
79 -263.588378 0.682E-03 0.680053 0.425E-02 0.017587 0.117E-03 6842.9223
80 -263.588352 0.675E-03 0.679959 0.421E-02 0.017581 0.115E-03 6934.8379
81 -263.588377 0.667E-03 0.680234 0.416E-02 0.017583 0.114E-03 6970.4521
82 -263.588268 0.668E-03 0.679512 0.418E-02 0.017566 0.114E-03 7007.9386
83 -263.588354 0.665E-03 0.680097 0.417E-02 0.017579 0.113E-03 7029.2710
84 -263.588327 0.658E-03 0.679981 0.412E-02 0.017574 0.112E-03 7082.7874
85 -263.588279 0.652E-03 0.679606 0.409E-02 0.017567 0.111E-03 7108.8846
86 -263.588195 0.650E-03 0.679060 0.408E-02 0.017553 0.110E-03 7157.3207
87 -263.588221 0.643E-03 0.679189 0.403E-02 0.017559 0.109E-03 7211.6840
88 -263.588247 0.636E-03 0.679354 0.399E-02 0.017563 0.108E-03 7222.7087
89 -263.588322 0.633E-03 0.679972 0.399E-02 0.017572 0.107E-03 7254.4766
90 -263.588247 0.632E-03 0.679561 0.398E-02 0.017558 0.107E-03 7280.8202
91 -263.588299 0.627E-03 0.679910 0.395E-02 0.017566 0.106E-03 7357.6048
92 -263.588259 0.621E-03 0.679549 0.393E-02 0.017563 0.105E-03 7401.8980
93 -263.588217 0.616E-03 0.679409 0.389E-02 0.017553 0.104E-03 7434.4440
94 -263.588176 0.611E-03 0.679156 0.385E-02 0.017546 0.103E-03 7448.9611
95 -263.588251 0.609E-03 0.679618 0.384E-02 0.017558 0.103E-03 7475.2767
96 -263.588206 0.604E-03 0.679422 0.381E-02 0.017549 0.102E-03 7516.7918
97 -263.588182 0.599E-03 0.679321 0.377E-02 0.017544 0.101E-03 7554.5601
98 -263.588163 0.593E-03 0.679137 0.373E-02 0.017543 0.100E-03 7588.2025
100 -263.588173 0.591E-03 0.679200 0.372E-02 0.017544 0.100E-03 7614.7818
101 -263.588190 0.585E-03 0.679320 0.369E-02 0.017546 0.990E-04 7639.5196
103 -263.588255 0.578E-03 0.679860 0.364E-02 0.017553 0.977E-04 7701.1761
104 -263.588247 0.573E-03 0.679893 0.361E-02 0.017550 0.967E-04 7786.3239
105 -263.588193 0.570E-03 0.679572 0.359E-02 0.017541 0.963E-04 7831.1078
106 -263.588240 0.566E-03 0.679769 0.356E-02 0.017552 0.960E-04 7858.8480
107 -263.588254 0.561E-03 0.679815 0.353E-02 0.017555 0.951E-04 7871.9938
108 -263.588255 0.556E-03 0.679767 0.349E-02 0.017556 0.943E-04 7877.1300
109 -263.588224 0.552E-03 0.679498 0.347E-02 0.017553 0.934E-04 7905.7601
110 -263.588168 0.549E-03 0.679117 0.346E-02 0.017545 0.929E-04 7938.5639
111 -263.588127 0.546E-03 0.678839 0.344E-02 0.017539 0.923E-04 7965.2288
112 -263.588059 0.545E-03 0.678293 0.345E-02 0.017531 0.918E-04 7986.3620
113 -263.588059 0.550E-03 0.678349 0.347E-02 0.017529 0.930E-04 8044.3989
114 -263.588117 0.548E-03 0.678847 0.347E-02 0.017535 0.924E-04 8095.9574
115 -263.588131 0.544E-03 0.678892 0.344E-02 0.017538 0.916E-04 8129.3659
116 -263.588230 0.548E-03 0.679526 0.347E-02 0.017554 0.922E-04 8132.8803
117 -263.588223 0.543E-03 0.679576 0.344E-02 0.017551 0.914E-04 8155.3013
118 -263.588302 0.545E-03 0.680075 0.345E-02 0.017563 0.916E-04 8188.8299
119 -263.588343 0.542E-03 0.680342 0.343E-02 0.017570 0.910E-04 8196.2650
120 -263.588300 0.539E-03 0.680102 0.341E-02 0.017562 0.906E-04 8262.7057
121 -263.588237 0.538E-03 0.679680 0.341E-02 0.017553 0.903E-04 8281.2855
122 -263.588162 0.539E-03 0.679290 0.340E-02 0.017538 0.907E-04 8317.9028
123 -263.588144 0.535E-03 0.679125 0.338E-02 0.017536 0.900E-04 8377.6751
124 -263.588068 0.534E-03 0.678499 0.339E-02 0.017528 0.894E-04 8441.7028
125 -263.588063 0.530E-03 0.678518 0.336E-02 0.017525 0.888E-04 8490.0290
126 -263.588072 0.525E-03 0.678597 0.333E-02 0.017526 0.881E-04 8544.3944
127 -263.588059 0.521E-03 0.678425 0.331E-02 0.017526 0.874E-04 8561.7301
128 -263.588092 0.518E-03 0.678627 0.329E-02 0.017532 0.869E-04 8615.9690
129 -263.588100 0.514E-03 0.678651 0.327E-02 0.017534 0.862E-04 8645.1547
130 -263.588167 0.515E-03 0.679007 0.326E-02 0.017547 0.865E-04 8648.9480
131 -263.588152 0.511E-03 0.678891 0.324E-02 0.017545 0.859E-04 8675.1838
132 -263.588153 0.507E-03 0.678924 0.321E-02 0.017545 0.853E-04 8698.3492
133 -263.588114 0.505E-03 0.678732 0.320E-02 0.017537 0.849E-04 8716.1627
134 -263.588088 0.502E-03 0.678621 0.317E-02 0.017532 0.845E-04 8742.0643
135 -263.588063 0.497E-03 0.678501 0.314E-02 0.017526 0.836E-04 8773.8075
136 -263.588063 0.493E-03 0.678426 0.312E-02 0.017528 0.830E-04 8804.3147
137 -263.588110 0.491E-03 0.678793 0.312E-02 0.017534 0.826E-04 8856.2461
138 -263.588063 0.490E-03 0.678450 0.312E-02 0.017527 0.822E-04 8908.8503
139 -263.588060 0.487E-03 0.678429 0.309E-02 0.017527 0.816E-04 8921.8686
140 -263.588094 0.484E-03 0.678490 0.307E-02 0.017536 0.816E-04 8933.2473
141 -263.588105 0.481E-03 0.678580 0.305E-02 0.017537 0.810E-04 8961.7171
142 -263.588066 0.479E-03 0.678382 0.304E-02 0.017530 0.808E-04 8996.7493
143 -263.588044 0.476E-03 0.678202 0.302E-02 0.017528 0.802E-04 9050.4685
144 -263.587971 0.478E-03 0.677758 0.304E-02 0.017516 0.804E-04 9077.0767
145 -263.587975 0.475E-03 0.677742 0.302E-02 0.017517 0.798E-04 9099.4932
146 -263.587953 0.472E-03 0.677578 0.300E-02 0.017515 0.793E-04 9127.9881
147 -263.587974 0.470E-03 0.677729 0.299E-02 0.017518 0.789E-04 9169.1684
148 -263.587959 0.467E-03 0.677635 0.297E-02 0.017516 0.784E-04 9194.3519
149 -263.587922 0.465E-03 0.677384 0.296E-02 0.017510 0.780E-04 9234.5710
150 -263.587943 0.462E-03 0.677537 0.294E-02 0.017513 0.776E-04 9244.2840
151 -263.587938 0.459E-03 0.677575 0.292E-02 0.017511 0.771E-04 9275.7518
152 -263.588026 0.465E-03 0.678146 0.296E-02 0.017525 0.778E-04 9318.9369
153 -263.588013 0.462E-03 0.678042 0.294E-02 0.017523 0.773E-04 9363.5563
154 -263.587966 0.460E-03 0.677802 0.292E-02 0.017514 0.771E-04 9389.4440
155 -263.587980 0.457E-03 0.677876 0.290E-02 0.017517 0.767E-04 9430.5915
156 -263.587999 0.454E-03 0.677999 0.289E-02 0.017520 0.763E-04 9467.3189
157 -263.588019 0.452E-03 0.678128 0.287E-02 0.017523 0.758E-04 9494.1810
158 -263.588012 0.449E-03 0.678040 0.285E-02 0.017523 0.754E-04 9508.0354
159 -263.588003 0.446E-03 0.678007 0.283E-02 0.017521 0.749E-04 9546.7444
160 -263.587997 0.444E-03 0.677892 0.282E-02 0.017522 0.744E-04 9576.3658
161 -263.588054 0.444E-03 0.678243 0.282E-02 0.017531 0.746E-04 9582.4897
162 -263.588019 0.443E-03 0.678026 0.281E-02 0.017525 0.744E-04 9608.1125
163 -263.588017 0.440E-03 0.678066 0.280E-02 0.017524 0.739E-04 9642.5526
164 -263.587996 0.438E-03 0.677827 0.279E-02 0.017524 0.735E-04 9645.0309
165 -263.587987 0.434E-03 0.677740 0.277E-02 0.017523 0.727E-04 9687.9154
166 -263.587995 0.432E-03 0.677772 0.275E-02 0.017525 0.723E-04 9698.9791
167 -263.587983 0.429E-03 0.677692 0.274E-02 0.017523 0.719E-04 9704.8491
168 -263.587954 0.428E-03 0.677541 0.272E-02 0.017518 0.717E-04 9741.8341
169 -263.587992 0.427E-03 0.677809 0.272E-02 0.017523 0.715E-04 9755.4838
170 -263.587954 0.426E-03 0.677565 0.271E-02 0.017517 0.713E-04 9786.2909
171 -263.587946 0.424E-03 0.677529 0.270E-02 0.017516 0.709E-04 9807.5583
172 -263.587965 0.422E-03 0.677666 0.269E-02 0.017518 0.705E-04 9847.4550
173 -263.587968 0.419E-03 0.677697 0.267E-02 0.017518 0.701E-04 9859.2305
174 -263.587916 0.420E-03 0.677336 0.268E-02 0.017511 0.702E-04 9884.0562
175 -263.587901 0.418E-03 0.677273 0.267E-02 0.017508 0.698E-04 9911.4968
176 -263.587899 0.415E-03 0.677297 0.265E-02 0.017506 0.694E-04 9935.5932
177 -263.587949 0.412E-03 0.677656 0.263E-02 0.017513 0.690E-04 9954.0220
178 -263.587910 0.412E-03 0.677414 0.262E-02 0.017506 0.690E-04 9962.7409
180 -263.587833 0.411E-03 0.676857 0.262E-02 0.017496 0.687E-04 9984.1298
181 -263.587826 0.409E-03 0.676834 0.261E-02 0.017494 0.683E-04 10013.6558
182 -263.587796 0.408E-03 0.676694 0.260E-02 0.017488 0.682E-04 10042.4523
183 -263.587786 0.406E-03 0.676645 0.259E-02 0.017486 0.679E-04 10049.8530
185 -263.587773 0.402E-03 0.676579 0.256E-02 0.017483 0.672E-04 10056.7194
186 -263.587801 0.401E-03 0.676730 0.255E-02 0.017488 0.671E-04 10081.5909
187 -263.587826 0.399E-03 0.676796 0.254E-02 0.017494 0.670E-04 10091.0871
188 -263.587798 0.398E-03 0.676602 0.253E-02 0.017490 0.667E-04 10114.2110
189 -263.587785 0.397E-03 0.676616 0.252E-02 0.017485 0.668E-04 10133.0829
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430 -263.587929 0.250E-03 0.677875 0.157E-02 0.017502 0.426E-04 13533.8938
431 -263.587938 0.250E-03 0.677915 0.156E-02 0.017503 0.425E-04 13537.9108
432 -263.587950 0.250E-03 0.677988 0.156E-02 0.017505 0.425E-04 13567.0569
435 -263.587941 0.249E-03 0.677980 0.155E-02 0.017503 0.424E-04 13571.9921
436 -263.587933 0.248E-03 0.677919 0.155E-02 0.017501 0.423E-04 13573.4029
437 -263.587914 0.248E-03 0.677808 0.155E-02 0.017498 0.423E-04 13585.8718
438 -263.587906 0.248E-03 0.677776 0.155E-02 0.017496 0.423E-04 13598.1129
439 -263.587916 0.247E-03 0.677844 0.154E-02 0.017498 0.422E-04 13605.0818
440 -263.587906 0.247E-03 0.677756 0.154E-02 0.017497 0.421E-04 13621.1093
441 -263.587920 0.247E-03 0.677851 0.154E-02 0.017499 0.421E-04 13634.9394
442 -263.587919 0.246E-03 0.677838 0.154E-02 0.017499 0.420E-04 13654.3674
444 -263.587920 0.245E-03 0.677862 0.153E-02 0.017499 0.418E-04 13669.0598
445 -263.587915 0.245E-03 0.677820 0.153E-02 0.017498 0.417E-04 13679.1432
446 -263.587904 0.245E-03 0.677770 0.153E-02 0.017496 0.417E-04 13695.7468
449 -263.587894 0.243E-03 0.677698 0.152E-02 0.017494 0.414E-04 13702.7482
450 -263.587912 0.243E-03 0.677815 0.152E-02 0.017497 0.415E-04 13716.2415
451 -263.587927 0.243E-03 0.677928 0.152E-02 0.017499 0.414E-04 13719.2018
452 -263.587956 0.244E-03 0.678129 0.153E-02 0.017504 0.416E-04 13732.5891
453 -263.587948 0.244E-03 0.678086 0.153E-02 0.017502 0.415E-04 13744.8094
454 -263.587942 0.244E-03 0.678064 0.152E-02 0.017501 0.414E-04 13767.7343
455 -263.587937 0.243E-03 0.678020 0.152E-02 0.017500 0.413E-04 13781.2290
456 -263.587940 0.243E-03 0.678041 0.152E-02 0.017501 0.413E-04 13794.4975
457 -263.587938 0.242E-03 0.678084 0.151E-02 0.017499 0.412E-04 13801.4618
459 -263.587933 0.241E-03 0.678043 0.151E-02 0.017499 0.410E-04 13818.4228
461 -263.587913 0.240E-03 0.677903 0.151E-02 0.017496 0.409E-04 13834.9417
462 -263.587903 0.240E-03 0.677859 0.150E-02 0.017494 0.409E-04 13843.2343
463 -263.587888 0.238E-03 0.677807 0.149E-02 0.017490 0.405E-04 13849.3696
466 -263.587867 0.237E-03 0.677719 0.148E-02 0.017486 0.403E-04 13868.0131
467 -263.587875 0.237E-03 0.677782 0.148E-02 0.017487 0.402E-04 13886.2377
469 -263.587873 0.236E-03 0.677775 0.147E-02 0.017486 0.401E-04 13890.3934
470 -263.587864 0.235E-03 0.677723 0.147E-02 0.017485 0.400E-04 13893.0898
471 -263.587860 0.235E-03 0.677696 0.147E-02 0.017484 0.399E-04 13898.8357
473 -263.587834 0.235E-03 0.677537 0.147E-02 0.017479 0.399E-04 13925.4040
474 -263.587832 0.234E-03 0.677526 0.147E-02 0.017479 0.398E-04 13939.5332
475 -263.587825 0.234E-03 0.677474 0.146E-02 0.017478 0.398E-04 13948.6186
477 -263.587817 0.233E-03 0.677444 0.146E-02 0.017477 0.396E-04 13965.7821
479 -263.587812 0.232E-03 0.677433 0.145E-02 0.017475 0.395E-04 13984.9510
480 -263.587808 0.232E-03 0.677401 0.145E-02 0.017475 0.394E-04 13991.3537
481 -263.587801 0.231E-03 0.677379 0.145E-02 0.017473 0.394E-04 14009.7359
482 -263.587793 0.231E-03 0.677345 0.144E-02 0.017471 0.393E-04 14023.1134
483 -263.587802 0.231E-03 0.677384 0.144E-02 0.017473 0.393E-04 14040.9922
484 -263.587794 0.230E-03 0.677338 0.144E-02 0.017472 0.392E-04 14047.3957
485 -263.587796 0.230E-03 0.677355 0.144E-02 0.017472 0.392E-04 14063.4125
486 -263.587792 0.230E-03 0.677358 0.143E-02 0.017471 0.391E-04 14067.4108
487 -263.587779 0.229E-03 0.677273 0.143E-02 0.017469 0.391E-04 14087.3072
488 -263.587791 0.229E-03 0.677341 0.143E-02 0.017471 0.390E-04 14088.6900
489 -263.587796 0.229E-03 0.677386 0.143E-02 0.017471 0.390E-04 14112.4791
490 -263.587789 0.228E-03 0.677333 0.143E-02 0.017470 0.389E-04 14120.7426
491 -263.587798 0.228E-03 0.677393 0.143E-02 0.017472 0.388E-04 14131.0312
492 -263.587808 0.228E-03 0.677471 0.143E-02 0.017473 0.388E-04 14145.1617
493 -263.587808 0.227E-03 0.677464 0.142E-02 0.017473 0.387E-04 14164.9204
494 -263.587794 0.227E-03 0.677379 0.142E-02 0.017471 0.387E-04 14168.9411
495 -263.587776 0.228E-03 0.677282 0.142E-02 0.017468 0.388E-04 14188.2471
496 -263.587770 0.227E-03 0.677252 0.142E-02 0.017467 0.387E-04 14194.6018
497 -263.587722 0.227E-03 0.676988 0.142E-02 0.017458 0.386E-04 14217.9809
501 -263.587708 0.226E-03 0.676886 0.142E-02 0.017456 0.384E-04 14227.1509
502 -263.587702 0.226E-03 0.676835 0.142E-02 0.017455 0.383E-04 14236.8969
504 -263.587687 0.225E-03 0.676747 0.141E-02 0.017452 0.382E-04 14243.1774
505 -263.587674 0.225E-03 0.676674 0.141E-02 0.017450 0.382E-04 14255.5115
506 -263.587654 0.226E-03 0.676551 0.141E-02 0.017447 0.383E-04 14263.3408
507 -263.587662 0.225E-03 0.676612 0.141E-02 0.017448 0.382E-04 14275.9773
510 -263.587664 0.224E-03 0.676637 0.141E-02 0.017448 0.380E-04 14286.4371
511 -263.587692 0.226E-03 0.676844 0.142E-02 0.017452 0.382E-04 14292.7970
512 -263.587695 0.225E-03 0.676885 0.142E-02 0.017452 0.381E-04 14305.0167
513 -263.587692 0.225E-03 0.676873 0.141E-02 0.017451 0.380E-04 14316.0148
515 -263.587683 0.224E-03 0.676818 0.141E-02 0.017450 0.379E-04 14324.2891
516 -263.587661 0.225E-03 0.676680 0.141E-02 0.017446 0.380E-04 14338.3103
518 -263.587651 0.224E-03 0.676640 0.141E-02 0.017444 0.379E-04 14341.6475
519 -263.587642 0.224E-03 0.676589 0.141E-02 0.017442 0.379E-04 14362.0796
520 -263.587644 0.223E-03 0.676605 0.140E-02 0.017443 0.378E-04 14373.3584
521 -263.587660 0.224E-03 0.676722 0.141E-02 0.017445 0.378E-04 14383.7916
522 -263.587650 0.223E-03 0.676656 0.141E-02 0.017443 0.378E-04 14390.6777
525 -263.587649 0.222E-03 0.676664 0.140E-02 0.017443 0.376E-04 14414.7210
527 -263.587634 0.220E-03 0.676611 0.138E-02 0.017439 0.373E-04 14422.7177
528 -263.587636 0.219E-03 0.676634 0.138E-02 0.017440 0.372E-04 14431.6500
529 -263.587636 0.219E-03 0.676639 0.137E-02 0.017439 0.371E-04 14436.5578
530 -263.587634 0.219E-03 0.676637 0.137E-02 0.017439 0.370E-04 14449.0728
531 -263.587641 0.218E-03 0.676670 0.137E-02 0.017440 0.370E-04 14463.8910
532 -263.587637 0.218E-03 0.676628 0.137E-02 0.017440 0.369E-04 14475.1448
533 -263.587630 0.218E-03 0.676597 0.136E-02 0.017439 0.369E-04 14484.6819
534 -263.587614 0.218E-03 0.676497 0.137E-02 0.017436 0.369E-04 14497.8669
535 -263.587617 0.217E-03 0.676509 0.136E-02 0.017436 0.369E-04 14513.0946
536 -263.587602 0.217E-03 0.676420 0.136E-02 0.017434 0.369E-04 14517.1770
537 -263.587597 0.217E-03 0.676365 0.136E-02 0.017434 0.368E-04 14522.8759
539 -263.587615 0.217E-03 0.676506 0.136E-02 0.017436 0.367E-04 14538.2367
540 -263.587601 0.217E-03 0.676417 0.136E-02 0.017433 0.368E-04 14548.5087
541 -263.587604 0.217E-03 0.676459 0.136E-02 0.017434 0.367E-04 14568.6088
542 -263.587613 0.216E-03 0.676513 0.136E-02 0.017435 0.367E-04 14572.5943
543 -263.587631 0.217E-03 0.676626 0.136E-02 0.017438 0.367E-04 14575.1662
544 -263.587622 0.217E-03 0.676570 0.136E-02 0.017437 0.367E-04 14594.7799
545 -263.587632 0.216E-03 0.676623 0.136E-02 0.017439 0.366E-04 14606.8785
546 -263.587646 0.216E-03 0.676691 0.136E-02 0.017441 0.367E-04 14617.1307
547 -263.587647 0.216E-03 0.676687 0.136E-02 0.017442 0.366E-04 14622.7074
548 -263.587639 0.216E-03 0.676640 0.135E-02 0.017440 0.366E-04 14645.4848
549 -263.587635 0.215E-03 0.676622 0.135E-02 0.017440 0.365E-04 14650.2790
551 -263.587613 0.215E-03 0.676466 0.135E-02 0.017436 0.365E-04 14655.4689
552 -263.587622 0.215E-03 0.676519 0.135E-02 0.017438 0.364E-04 14672.1934
553 -263.587644 0.216E-03 0.676658 0.135E-02 0.017441 0.365E-04 14680.0333
554 -263.587656 0.216E-03 0.676731 0.135E-02 0.017443 0.365E-04 14687.4434
555 -263.587663 0.215E-03 0.676774 0.135E-02 0.017444 0.365E-04 14695.0798
556 -263.587674 0.215E-03 0.676823 0.135E-02 0.017447 0.365E-04 14711.8128
557 -263.587679 0.215E-03 0.676852 0.135E-02 0.017448 0.364E-04 14722.2935
558 -263.587686 0.215E-03 0.676878 0.135E-02 0.017449 0.364E-04 14737.0929
559 -263.587687 0.214E-03 0.676900 0.134E-02 0.017449 0.363E-04 14754.6899
560 -263.587681 0.214E-03 0.676859 0.134E-02 0.017448 0.363E-04 14765.2048
561 -263.587669 0.214E-03 0.676785 0.134E-02 0.017446 0.363E-04 14769.1061
562 -263.587683 0.214E-03 0.676867 0.134E-02 0.017448 0.363E-04 14777.8253
563 -263.587698 0.214E-03 0.676964 0.134E-02 0.017451 0.363E-04 14799.5243
564 -263.587690 0.213E-03 0.676875 0.134E-02 0.017451 0.362E-04 14813.2081
565 -263.587684 0.213E-03 0.676850 0.134E-02 0.017450 0.361E-04 14827.0222
566 -263.587682 0.213E-03 0.676834 0.133E-02 0.017449 0.361E-04 14848.1126
567 -263.587676 0.213E-03 0.676783 0.133E-02 0.017448 0.360E-04 14850.9077
568 -263.587667 0.212E-03 0.676736 0.133E-02 0.017447 0.360E-04 14852.3891
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.744674882526748E-002
-------
.. >>>>> [ RES MEM : 9.765236 GB ] [ VIRT MEM : 21.977962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25590.633342 s ] [ CPU TIME: 3216549.493395 s ] <<<<< ..
* Number of generators 10485750
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.626545 GB ] [ VIRT MEM : 21.839264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25590.898550 s ] [ CPU TIME: 3216549.758426 s ] <<<<< ..
* Number of selectors 10485750
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8797919705825420
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.48099394
# PT2 -0.10667279 0.00021237
# rPT2 -0.10484361 0.00020873
#
# E+PT2 -263.58766673 0.00021237
# E+rPT2 -263.58583755 0.00020873
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 6.762763833104708E-003
E = -263.480993937239
Variance = 0.676735618578019 +/- 1.331167378770873E-003
PT norm = 0.132086141685142 +/- 1.361946876674743E-004
PT2 = -0.106672790022211 +/- 2.123668001130288E-004
rPT2 = -0.104843609894448 +/- 2.087252235640098E-004
E+PT2 = -263.587666727262 +/- 2.123668001130288E-004
E+rPT2 = -263.585837547134 +/- 2.087252235640098E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.59980286654
Vee = 296.653597299961
Vecp = 0.000000000000000E+000
T = 263.213671408893
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1142 -263.60894872
-0.1228 -263.61191374
-0.1317 -263.61115373
-0.1406 -263.61256357
-0.1518 -263.61421400
-0.1705 -263.61483594
-0.2043 -263.61256129
=========== ===================
* Number of unique alpha determinants 813148
* Number of unique beta determinants 813021
.. >>>>> [ RES MEM : 12.873142 GB ] [ VIRT MEM : 26.856560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25823.253514 s ] [ CPU TIME: 3241081.828090 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 128
* Memory(Gb) 33.64330377057195
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4809939372 0.006763 0.229E-02
1 -263.4927896960 0.006995 0.231E-03
2 -263.4930271518 0.007001 0.125E-04
3 -263.4930642353 0.007060 0.165E-05
4 -263.4930693214 0.007078 0.323E-06
5 -263.4930702424 0.007071 0.588E-07
6 -263.4930704160 0.007064 0.129E-07
7 -263.4930704571 0.007061 0.280E-08
8 -263.4930704657 0.007059 0.585E-09
9 -263.4930704674 0.007059 0.110E-09
10 -263.4930704678 0.007058 0.197E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 34.769085 GB ] [ VIRT MEM : 55.034500 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27733.208705 s ] [ CPU TIME: 3447077.835807 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.737778 GB ] [ VIRT MEM : 26.675106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27735.014499 s ] [ CPU TIME: 3447079.978907 s ] <<<<< ..
* Energy of state 1 -263.4930704677826
* S^2 of state 1 0.7058028018029163E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 12.729374 GB ] [ VIRT MEM : 26.675106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27855.577932 s ] [ CPU TIME: 3448036.661380 s ] <<<<< ..
* Number of generators 20971499
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.007477 GB ] [ VIRT MEM : 24.449570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27862.406418 s ] [ CPU TIME: 3448387.971129 s ] <<<<< ..
* Number of selectors 20971499
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4930704677826
.. >>>>> [ RES MEM : 15.185257 GB ] [ VIRT MEM : 27.808781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27874.036396 s ] [ CPU TIME: 3449540.533312 s ] <<<<< ..
* Number of generators 20971499
* Number of comb teeth 100
.. >>>>> [ RES MEM : 15.185257 GB ] [ VIRT MEM : 27.808781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27874.495790 s ] [ CPU TIME: 3449540.992484 s ] <<<<< ..
* Number of selectors 20971499
* pt2_n_tasks_max 870
* Number of tasks 22608237
* Number of fragmented tasks 32444
* Number of threads for PT2 128
* Memory (Gb) 60.30091836947948
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.592041 0.277E-02 0.643005 0.156E-01 0.015797 0.496E-03 1553.2910
4 -263.590050 0.287E-02 0.630370 0.174E-01 0.015465 0.493E-03 1962.2261
5 -263.589358 0.229E-02 0.627403 0.135E-01 0.015327 0.401E-03 2324.7510
6 -263.588741 0.196E-02 0.622110 0.123E-01 0.015259 0.331E-03 2713.3615
7 -263.588504 0.166E-02 0.620712 0.104E-01 0.015212 0.282E-03 3051.5739
8 -263.589958 0.208E-02 0.631965 0.147E-01 0.015415 0.320E-03 3438.3846
9 -263.590259 0.185E-02 0.632858 0.130E-01 0.015483 0.289E-03 3797.6626
10 -263.590754 0.173E-02 0.636494 0.122E-01 0.015549 0.267E-03 3880.2890
11 -263.590874 0.156E-02 0.637566 0.110E-01 0.015563 0.241E-03 4002.0087
12 -263.590446 0.149E-02 0.634696 0.105E-01 0.015494 0.230E-03 4292.0984
13 -263.590383 0.137E-02 0.634282 0.962E-02 0.015486 0.211E-03 4499.2906
14 -263.590094 0.130E-02 0.632345 0.911E-02 0.015442 0.200E-03 4797.2913
15 -263.589544 0.133E-02 0.628870 0.918E-02 0.015353 0.207E-03 5080.3901
16 -263.589315 0.126E-02 0.627492 0.869E-02 0.015313 0.198E-03 5113.3352
17 -263.589406 0.119E-02 0.627026 0.817E-02 0.015354 0.190E-03 5227.7865
18 -263.589814 0.119E-02 0.629897 0.825E-02 0.015417 0.189E-03 5460.5283
19 -263.589792 0.113E-02 0.629254 0.783E-02 0.015427 0.179E-03 5797.8672
20 -263.589680 0.108E-02 0.628295 0.748E-02 0.015413 0.170E-03 6118.4039
21 -263.589751 0.103E-02 0.628667 0.713E-02 0.015426 0.162E-03 6193.1516
22 -263.589530 0.100E-02 0.627117 0.697E-02 0.015395 0.158E-03 6406.0844
23 -263.589671 0.968E-03 0.627704 0.669E-02 0.015424 0.154E-03 6545.7192
24 -263.589990 0.981E-03 0.629744 0.672E-02 0.015476 0.156E-03 6732.2627
25 -263.589898 0.945E-03 0.629284 0.646E-02 0.015461 0.150E-03 6838.0375
26 -263.590210 0.961E-03 0.631584 0.663E-02 0.015504 0.151E-03 6902.8111
27 -263.590340 0.928E-03 0.632377 0.637E-02 0.015525 0.147E-03 7202.5360
28 -263.590122 0.920E-03 0.631234 0.624E-02 0.015483 0.148E-03 7498.8753
29 -263.590067 0.890E-03 0.630737 0.604E-02 0.015478 0.142E-03 7788.4957
30 -263.589821 0.894E-03 0.629393 0.599E-02 0.015432 0.145E-03 8046.0091
31 -263.589865 0.866E-03 0.629916 0.582E-02 0.015432 0.140E-03 8114.2760
32 -263.589689 0.856E-03 0.628829 0.574E-02 0.015401 0.139E-03 8367.5054
33 -263.589648 0.831E-03 0.628772 0.556E-02 0.015388 0.136E-03 8488.8834
34 -263.589552 0.811E-03 0.627986 0.545E-02 0.015378 0.132E-03 8758.7710
35 -263.589593 0.789E-03 0.628210 0.529E-02 0.015385 0.128E-03 8875.3620
36 -263.589559 0.767E-03 0.628228 0.514E-02 0.015374 0.125E-03 9054.3266
37 -263.589499 0.748E-03 0.627949 0.501E-02 0.015362 0.122E-03 9148.8345
38 -263.589496 0.729E-03 0.628039 0.488E-02 0.015360 0.119E-03 9195.5139
39 -263.589344 0.726E-03 0.627040 0.485E-02 0.015336 0.119E-03 9302.4489
40 -263.589400 0.710E-03 0.627373 0.474E-02 0.015346 0.116E-03 9404.8822
41 -263.589400 0.692E-03 0.627499 0.463E-02 0.015343 0.113E-03 9655.3734
42 -263.589373 0.676E-03 0.627482 0.451E-02 0.015334 0.111E-03 9921.7585
43 -263.589821 0.799E-03 0.630506 0.535E-02 0.015405 0.129E-03 10175.7251
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772 -263.590005 0.201E-03 0.630569 0.129E-02 0.015457 0.330E-04 30627.4110
774 -263.590011 0.201E-03 0.630645 0.129E-02 0.015457 0.330E-04 30651.7672
775 -263.590018 0.201E-03 0.630696 0.129E-02 0.015458 0.330E-04 30680.9670
779 -263.590022 0.200E-03 0.630728 0.129E-02 0.015458 0.329E-04 30704.4467
780 -263.590041 0.201E-03 0.630855 0.129E-02 0.015461 0.330E-04 30713.7905
781 -263.590044 0.201E-03 0.630879 0.129E-02 0.015462 0.329E-04 30736.0309
782 -263.590046 0.200E-03 0.630903 0.129E-02 0.015462 0.329E-04 30746.4819
785 -263.590041 0.200E-03 0.630881 0.129E-02 0.015461 0.328E-04 30769.0295
786 -263.590033 0.200E-03 0.630836 0.129E-02 0.015459 0.328E-04 30793.6243
787 -263.590026 0.199E-03 0.630795 0.128E-02 0.015458 0.327E-04 30799.5888
790 -263.590017 0.199E-03 0.630734 0.128E-02 0.015457 0.326E-04 30835.6406
793 -263.590014 0.198E-03 0.630706 0.128E-02 0.015456 0.325E-04 30858.6917
794 -263.590001 0.198E-03 0.630625 0.128E-02 0.015454 0.325E-04 30883.5714
795 -263.590001 0.198E-03 0.630622 0.128E-02 0.015454 0.325E-04 30890.0200
796 -263.589989 0.198E-03 0.630538 0.128E-02 0.015452 0.325E-04 30919.2570
797 -263.589982 0.198E-03 0.630488 0.128E-02 0.015451 0.325E-04 30924.6860
798 -263.589987 0.198E-03 0.630496 0.127E-02 0.015453 0.325E-04 30944.6561
799 -263.589993 0.198E-03 0.630523 0.127E-02 0.015454 0.324E-04 30973.2575
800 -263.589996 0.197E-03 0.630538 0.127E-02 0.015455 0.324E-04 30978.7074
801 -263.590018 0.199E-03 0.630665 0.128E-02 0.015459 0.326E-04 31008.0485
802 -263.590022 0.198E-03 0.630685 0.127E-02 0.015459 0.326E-04 31011.6967
803 -263.590026 0.198E-03 0.630713 0.127E-02 0.015460 0.326E-04 31035.1222
805 -263.590019 0.198E-03 0.630655 0.127E-02 0.015459 0.325E-04 31065.3404
808 -263.590049 0.198E-03 0.630835 0.127E-02 0.015464 0.325E-04 31100.9668
810 -263.590031 0.198E-03 0.630705 0.127E-02 0.015462 0.325E-04 31125.9092
814 -263.590003 0.197E-03 0.630521 0.126E-02 0.015458 0.323E-04 31151.0505
816 -263.589996 0.196E-03 0.630469 0.126E-02 0.015457 0.323E-04 31154.2173
817 -263.589990 0.196E-03 0.630426 0.126E-02 0.015456 0.322E-04 31183.2598
818 -263.589989 0.196E-03 0.630416 0.126E-02 0.015456 0.322E-04 31191.1735
821 -263.589980 0.195E-03 0.630366 0.126E-02 0.015454 0.321E-04 31214.3295
822 -263.589987 0.195E-03 0.630404 0.126E-02 0.015455 0.321E-04 31241.8767
826 -263.589988 0.195E-03 0.630414 0.125E-02 0.015455 0.320E-04 31274.0733
827 -263.589981 0.195E-03 0.630367 0.125E-02 0.015454 0.320E-04 31287.0383
829 -263.589997 0.195E-03 0.630482 0.125E-02 0.015456 0.319E-04 31300.5753
830 -263.590002 0.194E-03 0.630538 0.125E-02 0.015457 0.319E-04 31309.7421
832 -263.590002 0.194E-03 0.630517 0.125E-02 0.015457 0.318E-04 31330.8759
833 -263.590002 0.194E-03 0.630528 0.125E-02 0.015457 0.318E-04 31362.8125
834 -263.590030 0.196E-03 0.630703 0.126E-02 0.015461 0.321E-04 31404.2485
842 -263.590036 0.194E-03 0.630727 0.125E-02 0.015463 0.319E-04 31410.3227
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.546282568398619E-002
-------
.. >>>>> [ RES MEM : 21.323154 GB ] [ VIRT MEM : 34.919922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59371.345472 s ] [ CPU TIME: 7450746.333032 s ] <<<<< ..
* Number of generators 20971499
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 21.323154 GB ] [ VIRT MEM : 34.919922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59371.858037 s ] [ CPU TIME: 7450746.845380 s ] <<<<< ..
* Number of selectors 20971499
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8908577019302659
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.49307047
# PT2 -0.09696590 0.00019426
# rPT2 -0.09548936 0.00019130
#
# E+PT2 -263.59003637 0.00019426
# E+rPT2 -263.58855983 0.00019130
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 7.058028018029163E-003
E = -263.493070467783
Variance = 0.630726834876402 +/- 1.250500118981976E-003
PT norm = 0.124349610711036 +/- 1.282140229933531E-004
PT2 = -9.696589960162413E-002 +/- 1.942628214956345E-004
rPT2 = -9.548936420819810E-002 +/- 1.913047101106677E-004
E+PT2 = -263.590036367384 +/- 1.942628214956345E-004
E+rPT2 = -263.588559831991 +/- 1.913047101106677E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540220442
Ven = -1032.61666275189
Vee = 296.631813868008
Vecp = 0.000000000000000E+000
T = 263.240238195661
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1048 -263.61634927
-0.1142 -263.61286523
-0.1228 -263.61315729
-0.1317 -263.61232557
-0.1406 -263.61297315
-0.1518 -263.61404171
-0.1705 -263.61456249
=========== ===================
* Number of unique alpha determinants 1364514
* Number of unique beta determinants 1365059
.. >>>>> [ RES MEM : 23.798965 GB ] [ VIRT MEM : 39.942928 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60220.231357 s ] [ CPU TIME: 7538189.263465 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 128
* Memory(Gb) 65.91524820029736
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4930704678 0.007058 0.230E-02
1 -263.5054527012 0.007007 0.227E-03
2 -263.5056961841 0.007031 0.137E-04
3 -263.5057351787 0.007090 0.187E-05
4 -263.5057413089 0.007112 0.451E-06
5 -263.5057426600 0.007105 0.942E-07
6 -263.5057429564 0.007098 0.246E-07
7 -263.5057430349 0.007095 0.619E-08
8 -263.5057430545 0.007093 0.141E-08
9 -263.5057430591 0.007092 0.361E-09
10 -263.5057430603 0.007091 0.923E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 67.567711 GB ] [ VIRT MEM : 96.317944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67209.173533 s ] [ CPU TIME: 8271589.092056 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.505154 GB ] [ VIRT MEM : 39.599174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67212.713812 s ] [ CPU TIME: 8271592.620380 s ] <<<<< ..
* Energy of state 1 -263.5057430602596
* S^2 of state 1 0.7090943689189739E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 23.499352 GB ] [ VIRT MEM : 39.599918 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67417.511703 s ] [ CPU TIME: 8273528.187450 s ] <<<<< ..
* Number of generators 41942992
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.002972 GB ] [ VIRT MEM : 35.351063 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67431.011950 s ] [ CPU TIME: 8274015.551842 s ] <<<<< ..
* Number of selectors 41942992
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.5057430602596
.. >>>>> [ RES MEM : 28.351234 GB ] [ VIRT MEM : 42.050117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67454.205850 s ] [ CPU TIME: 8276261.031400 s ] <<<<< ..
* Number of generators 41942992
* Number of comb teeth 100
.. >>>>> [ RES MEM : 28.351234 GB ] [ VIRT MEM : 42.050117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67455.097413 s ] [ CPU TIME: 8276261.922657 s ] <<<<< ..
* Number of selectors 41942992
* pt2_n_tasks_max 870
* Number of tasks 43599308
* Number of fragmented tasks 32963
* Number of threads for PT2 128
* Memory (Gb) 62.58763618707657
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.597067 0.247E-02 0.609325 0.167E-01 0.014201 0.418E-03 3083.0392
4 -263.593894 0.384E-02 0.587100 0.267E-01 0.013745 0.572E-03 3874.3395
5 -263.594393 0.295E-02 0.594319 0.216E-01 0.013726 0.433E-03 4624.9029
6 -263.594102 0.240E-02 0.594205 0.174E-01 0.013628 0.363E-03 5383.1259
7 -263.593938 0.201E-02 0.591148 0.149E-01 0.013650 0.305E-03 6032.5898
8 -263.592641 0.219E-02 0.583650 0.150E-01 0.013434 0.344E-03 6786.2882
9 -263.592711 0.193E-02 0.584420 0.132E-01 0.013438 0.302E-03 7536.3704
10 -263.592044 0.185E-02 0.580068 0.126E-01 0.013332 0.291E-03 7781.2662
11 -263.592158 0.167E-02 0.579900 0.114E-01 0.013372 0.265E-03 8012.2972
12 -263.592537 0.157E-02 0.581794 0.105E-01 0.013440 0.252E-03 8591.7392
13 -263.592812 0.147E-02 0.583701 0.986E-02 0.013480 0.234E-03 8989.8200
14 -263.592368 0.143E-02 0.580272 0.976E-02 0.013419 0.225E-03 9600.9922
15 -263.591776 0.146E-02 0.576048 0.100E-01 0.013337 0.225E-03 10176.1657
16 -263.591557 0.138E-02 0.574600 0.950E-02 0.013304 0.213E-03 10219.5436
17 -263.590987 0.142E-02 0.571169 0.957E-02 0.013207 0.223E-03 10464.6152
18 -263.590840 0.135E-02 0.570468 0.904E-02 0.013180 0.212E-03 10908.2303
19 -263.590743 0.128E-02 0.569556 0.859E-02 0.013172 0.200E-03 11526.6917
20 -263.591076 0.126E-02 0.571635 0.841E-02 0.013226 0.197E-03 12172.3952
21 -263.590812 0.122E-02 0.569980 0.817E-02 0.013183 0.192E-03 12265.6117
22 -263.591345 0.128E-02 0.572760 0.828E-02 0.013283 0.209E-03 12718.7468
23 -263.590967 0.129E-02 0.570228 0.831E-02 0.013226 0.209E-03 12910.1913
24 -263.590969 0.123E-02 0.570185 0.795E-02 0.013229 0.200E-03 13384.7213
25 -263.590790 0.119E-02 0.568849 0.774E-02 0.013203 0.193E-03 13644.6597
26 -263.590442 0.120E-02 0.566796 0.772E-02 0.013146 0.195E-03 13756.8062
27 -263.590982 0.128E-02 0.569687 0.798E-02 0.013243 0.212E-03 14361.4001
28 -263.590859 0.124E-02 0.568637 0.776E-02 0.013232 0.204E-03 14956.5767
29 -263.590943 0.120E-02 0.569204 0.751E-02 0.013246 0.198E-03 15511.3552
30 -263.590817 0.116E-02 0.568165 0.733E-02 0.013230 0.192E-03 16078.2302
31 -263.590877 0.113E-02 0.568552 0.710E-02 0.013238 0.185E-03 16193.1562
32 -263.591005 0.110E-02 0.569149 0.690E-02 0.013263 0.181E-03 16726.8900
33 -263.591102 0.107E-02 0.570050 0.674E-02 0.013272 0.176E-03 16928.2407
34 -263.591248 0.105E-02 0.571259 0.666E-02 0.013289 0.171E-03 17490.5303
35 -263.591300 0.102E-02 0.572006 0.651E-02 0.013288 0.166E-03 17731.9200
36 -263.591313 0.988E-03 0.572048 0.632E-02 0.013291 0.162E-03 17926.2689
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