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Ec/output/benzene.nofci.out

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Master : irene4421
Slaves : irene4439,irene4423,irene4443,irene4442,irene4424,irene4440,irene4438,irene4449,irene4422
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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 benzene
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 12/05/2021 09:53:54
===============
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 : benzene
Task server running : tcp://10.131.2.62:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000466 s ] [ CPU TIME: 0.023411 s ] <<<<< ..
* mo_num 114
MO map initialized: 21487290
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016365 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.037530 s ] [ CPU TIME: 0.272696 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016701 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042500 s ] [ CPU TIME: 0.903435 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016701 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.044667 s ] [ CPU TIME: 1.179503 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016701 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045902 s ] [ CPU TIME: 1.336970 s ] <<<<< ..
AO map initialized : 26357430
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.052084 s ] [ CPU TIME: 2.115012 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.052749 s ] [ CPU TIME: 2.200028 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.053361 s ] [ CPU TIME: 2.278379 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.017143 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.057749 s ] [ CPU TIME: 2.786253 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.017189 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061332 s ] [ CPU TIME: 3.214209 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017212 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.096851 s ] [ CPU TIME: 7.673569 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.017212 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.098145 s ] [ CPU TIME: 7.839200 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017406 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.107588 s ] [ CPU TIME: 9.029565 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.183771 s ] [ CPU TIME: 14.304106 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020119 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.186357 s ] [ CPU TIME: 14.636563 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.020149 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.196730 s ] [ CPU TIME: 15.954869 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.020161 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.216728 s ] [ CPU TIME: 18.495246 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.020176 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.220031 s ] [ CPU TIME: 18.915833 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.392503 0.000000
C 6.000000 -1.205943 0.696252 0.000000
C 6.000000 -1.205943 -0.696252 0.000000
C 6.000000 0.000000 -1.392503 0.000000
C 6.000000 1.205943 -0.696252 0.000000
C 6.000000 1.205943 0.696252 0.000000
H 1.000000 -2.141717 1.236521 0.000000
H 1.000000 -2.141717 -1.236521 0.000000
H 1.000000 0.000000 -2.473042 0.000000
H 1.000000 2.141717 -1.236521 0.000000
H 1.000000 2.141717 1.236521 0.000000
H 1.000000 0.000000 2.473042 0.000000
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0805 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 162.047611236572 MB
Number of AO integrals : 13766439
cpu time : 465.766980000000 s
wall time : 4.16839122772217 s ( x 111.737827510620 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.201092 GB ] [ VIRT MEM : 8.999176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.215938 s ] [ CPU TIME: 467.155212 s ] <<<<< ..
Read mo_coef
Buffers : 51.06487 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.533279 GB ] [ VIRT MEM : 14.029991 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.474684 s ] [ CPU TIME: 487.848538 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.533279 GB ] [ VIRT MEM : 14.029991 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.475627 s ] [ CPU TIME: 487.971857 s ] <<<<< ..
2.500000 % in 3.43873095512390 s 172.472221374512 MB
Molecular integrals provided:
Size of MO map 172.544872283936 MB
Number of MO integrals: 11323557
cpu time : 423.517451000000 s
wall time : 4.02120304107666 s ( x 105.321080948602 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.522316 GB ] [ VIRT MEM : 9.436287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.412402 s ] [ CPU TIME: 913.077280 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.522316 GB ] [ VIRT MEM : 9.436287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.433170 s ] [ CPU TIME: 914.473458 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.522316 GB ] [ VIRT MEM : 9.436287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.539655 s ] [ CPU TIME: 914.474410 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.522316 GB ] [ VIRT MEM : 9.436287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.540257 s ] [ CPU TIME: 914.474695 s ] <<<<< ..
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.525204 GB ] [ VIRT MEM : 9.439274 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.543569 s ] [ CPU TIME: 914.477167 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.525948 GB ] [ VIRT MEM : 9.439274 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.635782 s ] [ CPU TIME: 914.478172 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.525948 GB ] [ VIRT MEM : 9.439274 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.636465 s ] [ CPU TIME: 914.478420 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.908379 GB ] [ VIRT MEM : 11.572094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.909792 s ] [ CPU TIME: 948.442596 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.908379 GB ] [ VIRT MEM : 11.572094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.910685 s ] [ CPU TIME: 948.546895 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.908379 GB ] [ VIRT MEM : 11.572094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.920895 s ] [ CPU TIME: 949.701082 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.921246 GB ] [ VIRT MEM : 11.632202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.947487 s ] [ CPU TIME: 953.084602 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.921246 GB ] [ VIRT MEM : 11.632202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.004087 s ] [ CPU TIME: 960.328979 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.921246 GB ] [ VIRT MEM : 11.632202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.004949 s ] [ CPU TIME: 960.438632 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.923885 GB ] [ VIRT MEM : 11.632202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.065214 s ] [ CPU TIME: 968.150453 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.923885 GB ] [ VIRT MEM : 11.632202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.067000 s ] [ CPU TIME: 968.380538 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.923885 GB ] [ VIRT MEM : 11.632202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.067253 s ] [ CPU TIME: 968.412539 s ] <<<<< ..
* Nuclear repulsion energy 203.8798184649945
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.923885 GB ] [ VIRT MEM : 11.632202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.068124 s ] [ CPU TIME: 968.524801 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.929485 GB ] [ VIRT MEM : 11.635189 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.149740 s ] [ CPU TIME: 978.891969 s ] <<<<< ..
Starting slaves
.. >>>>> [ RES MEM : 1.929871 GB ] [ VIRT MEM : 11.635323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.667381 s ] [ CPU TIME: 1052.537690 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.929871 GB ] [ VIRT MEM : 11.638309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.668842 s ] [ CPU TIME: 1052.725508 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.929871 GB ] [ VIRT MEM : 11.638309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.669580 s ] [ CPU TIME: 1052.819576 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.929871 GB ] [ VIRT MEM : 11.638309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.670274 s ] [ CPU TIME: 1052.907400 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.929871 GB ] [ VIRT MEM : 11.638309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.670947 s ] [ CPU TIME: 1052.994262 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.929871 GB ] [ VIRT MEM : 11.638309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.671583 s ] [ CPU TIME: 1053.075124 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.929871 GB ] [ VIRT MEM : 11.638309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.672256 s ] [ CPU TIME: 1053.157398 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.929871 GB ] [ VIRT MEM : 11.638309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.672954 s ] [ CPU TIME: 1053.250347 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.929871 GB ] [ VIRT MEM : 11.638309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.673681 s ] [ CPU TIME: 1053.342465 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.929871 GB ] [ VIRT MEM : 11.638309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.674341 s ] [ CPU TIME: 1053.426544 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.974415 GB ] [ VIRT MEM : 11.696960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.687183 s ] [ CPU TIME: 1054.988540 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.974415 GB ] [ VIRT MEM : 11.696960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.687676 s ] [ CPU TIME: 1055.054411 s ] <<<<< ..
* Energy of state 1 -230.7202612938414
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.974606 GB ] [ VIRT MEM : 11.697155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.887687 s ] [ CPU TIME: 1151.649810 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.974606 GB ] [ VIRT MEM : 11.697155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.888379 s ] [ CPU TIME: 1151.650076 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.974606 GB ] [ VIRT MEM : 11.697155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.889879 s ] [ CPU TIME: 1151.788901 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.974606 GB ] [ VIRT MEM : 11.697155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.891396 s ] [ CPU TIME: 1151.983197 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.974850 GB ] [ VIRT MEM : 11.703140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.892150 s ] [ CPU TIME: 1152.079180 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.975079 GB ] [ VIRT MEM : 11.706223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.893340 s ] [ CPU TIME: 1152.230681 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7202612938414
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 108
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
103 104 105 106 107 108
109 110 111 112 113 114
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.980846 GB ] [ VIRT MEM : 11.709713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.408596 s ] [ CPU TIME: 1177.428595 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.981018 GB ] [ VIRT MEM : 11.709713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.608962 s ] [ CPU TIME: 1177.628541 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.981018 GB ] [ VIRT MEM : 11.709713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.609569 s ] [ CPU TIME: 1177.628792 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.981018 GB ] [ VIRT MEM : 11.709713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.610250 s ] [ CPU TIME: 1177.629016 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.981018 GB ] [ VIRT MEM : 11.709713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.610809 s ] [ CPU TIME: 1177.629240 s ] <<<<< ..
Overlap of perturbed states:
0.548614008538027
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.2979392157876461E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.72026129
# PT2 -1.03412210 0.00000000
# rPT2 -0.66777267 0.00000000
#
# E+PT2 -231.75438340 0.00000000
# E+rPT2 -231.38803396 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -230.720261293841
Variance = 2.44033389368844 +/- 0.000000000000000E+000
PT norm = 0.740684824023030 +/- 0.000000000000000E+000
PT2 = -1.03412210368134 +/- 0.000000000000000E+000
rPT2 = -0.667772665092708 +/- 0.000000000000000E+000
E+PT2 = -231.754383397523 +/- 0.000000000000000E+000
E+rPT2 = -231.388033958934 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.981270 GB ] [ VIRT MEM : 11.709713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.098297 s ] [ CPU TIME: 1178.119610 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 = 203.879818464995
Ven = -945.099558392538
Vee = 279.787233863401
Vecp = 0.000000000000000E+000
T = 230.712244770301
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.994083 GB ] [ VIRT MEM : 11.756634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.197932 s ] [ CPU TIME: 1250.312167 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.994087 GB ] [ VIRT MEM : 11.756634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.202654 s ] [ CPU TIME: 1250.906017 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.994087 GB ] [ VIRT MEM : 11.756634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.206492 s ] [ CPU TIME: 1251.388561 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.994087 GB ] [ VIRT MEM : 11.756634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.060803 s ] [ CPU TIME: 1325.305223 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.996098 GB ] [ VIRT MEM : 11.756634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.064898 s ] [ CPU TIME: 1325.828993 s ] <<<<< ..
* Energy of state 1 -230.7504588653063
* S^2 of state 1 0.3045430636724911E-01
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.996307 GB ] [ VIRT MEM : 11.756634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.446693 s ] [ CPU TIME: 1400.050698 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 : 1.996307 GB ] [ VIRT MEM : 11.756634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.447429 s ] [ CPU TIME: 1400.124861 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7504588653063
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.447051001002875
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4092920275940412E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.75045887
# PT2 -0.95667566 0.00000000
# rPT2 -0.66112090 0.00000000
#
# E+PT2 -231.70713453 0.00000000
# E+rPT2 -231.41157977 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 3.045430636724911E-002
E = -230.750458865306
Variance = 2.39151118141779 +/- 0.000000000000000E+000
PT norm = 0.668618726183222 +/- 0.000000000000000E+000
PT2 = -0.956675662516479 +/- 0.000000000000000E+000
rPT2 = -0.661120901649947 +/- 0.000000000000000E+000
E+PT2 = -231.707134527823 +/- 0.000000000000000E+000
E+rPT2 = -231.411579766956 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.171923339182
Vee = 279.775084104412
Vecp = 0.000000000000000E+000
T = 230.766561904469
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6678 -233.75180518
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.004219 GB ] [ VIRT MEM : 11.758904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.085807 s ] [ CPU TIME: 1523.983640 s ] <<<<< ..
* Energy of state 1 -230.7670177808685
* S^2 of state 1 0.4167566422586142E-01
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.004303 GB ] [ VIRT MEM : 11.758904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.032257 s ] [ CPU TIME: 1633.053376 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 : 2.004303 GB ] [ VIRT MEM : 11.758904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.033249 s ] [ CPU TIME: 1633.135150 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7670177808685
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.408935449047166
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6447072984229067E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.76701778
# PT2 -0.91537814 0.00000000
# rPT2 -0.64969487 0.00000000
#
# E+PT2 -231.68239592 0.00000000
# E+rPT2 -231.41671266 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 4.167566422586142E-002
E = -230.767017780869
Variance = 2.35481761401177 +/- 0.000000000000000E+000
PT norm = 0.639480608812469 +/- 0.000000000000000E+000
PT2 = -0.915378140010173 +/- 0.000000000000000E+000
rPT2 = -0.649694874686576 +/- 0.000000000000000E+000
E+PT2 = -231.682395920879 +/- 0.000000000000000E+000
E+rPT2 = -231.416712655555 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.226082308372
Vee = 279.768835008087
Vecp = 0.000000000000000E+000
T = 230.810411054422
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6611 -231.70857363
-0.6678 -232.37015855
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.006195 GB ] [ VIRT MEM : 11.758904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.997717 s ] [ CPU TIME: 1798.369787 s ] <<<<< ..
* Energy of state 1 -230.7824495803490
* S^2 of state 1 0.3997664249852671E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.007942 GB ] [ VIRT MEM : 11.758904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.216708 s ] [ CPU TIME: 1928.382896 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 13
* Number of unique alpha determinants 13
.. >>>>> [ RES MEM : 2.008053 GB ] [ VIRT MEM : 11.758904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.217998 s ] [ CPU TIME: 1928.493990 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7824495803490
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.375400108986893
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8578864882120964E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.78244958
# PT2 -0.88242093 0.00000000
# rPT2 -0.64157398 0.00000000
#
# E+PT2 -231.66487051 0.00000000
# E+rPT2 -231.42402356 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 3.997664249852671E-002
E = -230.782449580349
Variance = 2.32506289315045 +/- 0.000000000000000E+000
PT norm = 0.612699036221613 +/- 0.000000000000000E+000
PT2 = -0.882420927656700 +/- 0.000000000000000E+000
rPT2 = -0.641573984101748 +/- 0.000000000000000E+000
E+PT2 = -231.664870508006 +/- 0.000000000000000E+000
E+rPT2 = -231.424023564451 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.247027656125
Vee = 279.754647880081
Vecp = 0.000000000000000E+000
T = 230.830111730701
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6497 -232.00160664
-0.6611 -231.82378375
-0.6678 -232.20254099
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.012955 GB ] [ VIRT MEM : 11.758965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.970465 s ] [ CPU TIME: 2046.759748 s ] <<<<< ..
* Energy of state 1 -230.7980253154730
* S^2 of state 1 0.1281386763619700E-01
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.013073 GB ] [ VIRT MEM : 11.758965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.836211 s ] [ CPU TIME: 2213.756821 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 22
* Number of unique alpha determinants 21
.. >>>>> [ RES MEM : 2.013073 GB ] [ VIRT MEM : 11.758965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.836845 s ] [ CPU TIME: 2213.821291 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7980253154730
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.354146963890310
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1073609812025541
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.79802532
# PT2 -0.85320216 0.00000000
# rPT2 -0.63006615 0.00000000
#
# E+PT2 -231.65122747 0.00000000
# E+rPT2 -231.42809146 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.281386763619700E-002
E = -230.798025315473
Variance = 2.29040247268826 +/- 0.000000000000000E+000
PT norm = 0.595102481838473 +/- 0.000000000000000E+000
PT2 = -0.853202158309597 +/- 0.000000000000000E+000
rPT2 = -0.630066145744214 +/- 0.000000000000000E+000
E+PT2 = -231.651227473783 +/- 0.000000000000000E+000
E+rPT2 = -231.428091461217 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.269831649292
Vee = 279.740750334238
Vecp = 0.000000000000000E+000
T = 230.851237534587
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6416 -231.65081305
-0.6497 -231.78453489
-0.6611 -231.77857419
-0.6678 -232.02545510
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.016579 GB ] [ VIRT MEM : 11.917210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.004131 s ] [ CPU TIME: 2324.003477 s ] <<<<< ..
* Energy of state 1 -230.8122322745863
* S^2 of state 1 0.1889712999812402E-01
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.016636 GB ] [ VIRT MEM : 11.917210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.096917 s ] [ CPU TIME: 2399.487116 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 34
* Number of unique alpha determinants 34
.. >>>>> [ RES MEM : 2.016636 GB ] [ VIRT MEM : 11.917210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.097415 s ] [ CPU TIME: 2399.551397 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8122322745863
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.337332245101604
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1267462692541182
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.81223227
# PT2 -0.82913637 0.00000000
# rPT2 -0.61999281 0.00000000
#
# E+PT2 -231.64136865 0.00000000
# E+rPT2 -231.43222508 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.889712999812402E-002
E = -230.812232274586
Variance = 2.26073489027389 +/- 0.000000000000000E+000
PT norm = 0.580803103557138 +/- 0.000000000000000E+000
PT2 = -0.829136372819321 +/- 0.000000000000000E+000
rPT2 = -0.619992807214730 +/- 0.000000000000000E+000
E+PT2 = -231.641368647406 +/- 0.000000000000000E+000
E+rPT2 = -231.432225081801 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.266614199226
Vee = 279.717214011323
Vecp = 0.000000000000000E+000
T = 230.857349448322
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6301 -231.68664074
-0.6416 -231.66734491
-0.6497 -231.74054639
-0.6611 -231.75161883
-0.6678 -231.92901912
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.019657 GB ] [ VIRT MEM : 12.095097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.464652 s ] [ CPU TIME: 2567.594236 s ] <<<<< ..
* Energy of state 1 -230.8336347572394
* S^2 of state 1 0.1915390764721888E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.019726 GB ] [ VIRT MEM : 12.095097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.357830 s ] [ CPU TIME: 2706.847392 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 60
* Number of unique alpha determinants 61
.. >>>>> [ RES MEM : 2.019726 GB ] [ VIRT MEM : 12.095097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.359325 s ] [ CPU TIME: 2706.986320 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8336347572394
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.313589247699385
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1557583551246869
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.83363476
# PT2 -0.79308638 0.00000000
# rPT2 -0.60375523 0.00000000
#
# E+PT2 -231.62672114 0.00000000
# E+rPT2 -231.43738999 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.915390764721888E-002
E = -230.833634757239
Variance = 2.21280558912854 +/- 0.000000000000000E+000
PT norm = 0.559990399649302 +/- 0.000000000000000E+000
PT2 = -0.793086383848053 +/- 0.000000000000000E+000
rPT2 = -0.603755234170089 +/- 0.000000000000000E+000
E+PT2 = -231.626721141087 +/- 0.000000000000000E+000
E+rPT2 = -231.437389991409 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.265000709797
Vee = 279.683129295762
Vecp = 0.000000000000000E+000
T = 230.868418191801
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6200 -231.62943478
-0.6301 -231.64888779
-0.6416 -231.65270701
-0.6497 -231.69672745
-0.6611 -231.71496869
-0.6678 -231.83909901
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.029259 GB ] [ VIRT MEM : 12.308563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.426310 s ] [ CPU TIME: 2936.009013 s ] <<<<< ..
* Energy of state 1 -230.8630347249292
* S^2 of state 1 0.3196251158196902E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.029369 GB ] [ VIRT MEM : 12.308563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.731229 s ] [ CPU TIME: 3087.972244 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 115
* Number of unique alpha determinants 119
.. >>>>> [ RES MEM : 2.029369 GB ] [ VIRT MEM : 12.308563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.731848 s ] [ CPU TIME: 3088.054570 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8630347249292
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.285064064396976
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1952393285217018
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.86303472
# PT2 -0.74575361 0.00000000
# rPT2 -0.58032407 0.00000000
#
# E+PT2 -231.60878833 0.00000000
# E+rPT2 -231.44335879 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 3.196251158196902E-002
E = -230.863034724929
Variance = 2.14367205246522 +/- 0.000000000000000E+000
PT norm = 0.533913911035268 +/- 0.000000000000000E+000
PT2 = -0.745753606518415 +/- 0.000000000000000E+000
rPT2 = -0.580324068799142 +/- 0.000000000000000E+000
E+PT2 = -231.608788331448 +/- 0.000000000000000E+000
E+rPT2 = -231.443358793728 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.265435429984
Vee = 279.634521196605
Vecp = 0.000000000000000E+000
T = 230.888061043456
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6038 -231.59118924
-0.6200 -231.60533782
-0.6301 -231.61942099
-0.6416 -231.62801946
-0.6497 -231.65628320
-0.6611 -231.67459063
-0.6678 -231.75813760
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.048092 GB ] [ VIRT MEM : 12.841969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.427262 s ] [ CPU TIME: 3354.304797 s ] <<<<< ..
* Energy of state 1 -230.9028164736193
* S^2 of state 1 0.3900153810628111E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.048092 GB ] [ VIRT MEM : 12.841969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.684619 s ] [ CPU TIME: 3454.305547 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 194
* Number of unique alpha determinants 194
.. >>>>> [ RES MEM : 2.048092 GB ] [ VIRT MEM : 12.841969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.685444 s ] [ CPU TIME: 3454.413476 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.9028164736193
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.251617297635215
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2477016496425598
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.90281647
# PT2 -0.68640755 0.00000000
# rPT2 -0.54841648 0.00000000
#
# E+PT2 -231.58922403 0.00000000
# E+rPT2 -231.45123295 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 3.900153810628111E-002
E = -230.902816473619
Variance = 2.04988036649231 +/- 0.000000000000000E+000
PT norm = 0.501614690410095 +/- 0.000000000000000E+000
PT2 = -0.686407551456642 +/- 0.000000000000000E+000
rPT2 = -0.548416479025601 +/- 0.000000000000000E+000
E+PT2 = -231.589224025076 +/- 0.000000000000000E+000
E+rPT2 = -231.451232952645 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.267971793045
Vee = 279.573920767639
Vecp = 0.000000000000000E+000
T = 230.911416086792
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5803 -231.58657124
-0.6038 -231.58834121
-0.6200 -231.59547622
-0.6301 -231.60413916
-0.6416 -231.61108080
-0.6497 -231.62895571
-0.6611 -231.64325496
=========== ===================
* Number of unique alpha determinants 337
* Number of unique beta determinants 337
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.051636 GB ] [ VIRT MEM : 12.857594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.426937 s ] [ CPU TIME: 3666.713429 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 2.051865 GB ] [ VIRT MEM : 12.857594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.427733 s ] [ CPU TIME: 3666.817323 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.051865 GB ] [ VIRT MEM : 12.857594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.434561 s ] [ CPU TIME: 3667.684698 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.051865 GB ] [ VIRT MEM : 12.857594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.435297 s ] [ CPU TIME: 3667.778326 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.051865 GB ] [ VIRT MEM : 12.857594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.436636 s ] [ CPU TIME: 3667.949218 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.051865 GB ] [ VIRT MEM : 12.857594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.436892 s ] [ CPU TIME: 3667.982983 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) 0.3705359995365143E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -230.9028164736 0.039002 0.246E-01
1 -230.9532957265 0.047909 0.253E-03
2 -230.9537672598 0.049204 0.501E-05
3 -230.9537770520 0.049149 0.104E-06
4 -230.9537772448 0.049130 0.235E-08
5 -230.9537772489 0.049132 0.710E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.053093 GB ] [ VIRT MEM : 12.858650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.452462 s ] [ CPU TIME: 3669.964609 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.053093 GB ] [ VIRT MEM : 12.858650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.452888 s ] [ CPU TIME: 3670.021246 s ] <<<<< ..
* Energy of state 1 -230.9537772489000
* S^2 of state 1 0.4913216995972307E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.053425 GB ] [ VIRT MEM : 12.858650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.570423 s ] [ CPU TIME: 3812.344060 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 70
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.054569 GB ] [ VIRT MEM : 12.858650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.576563 s ] [ CPU TIME: 3813.128258 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.9537772489000
.. >>>>> [ RES MEM : 2.054741 GB ] [ VIRT MEM : 12.858650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.578538 s ] [ CPU TIME: 3813.380990 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 70
.. >>>>> [ RES MEM : 2.054741 GB ] [ VIRT MEM : 12.858650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.582680 s ] [ CPU TIME: 3813.910059 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) 0.3701601773500442E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.568323 0.583E-03 1.931247 0.230E-02 0.213256 0.164E-03 1.7547
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.213288742277418
-------
.. >>>>> [ RES MEM : 2.079296 GB ] [ VIRT MEM : 12.905571 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.898209 s ] [ CPU TIME: 4098.473955 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 70
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.079296 GB ] [ VIRT MEM : 12.905571 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.902422 s ] [ CPU TIME: 4099.017404 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3137221280569268
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.95377725
# PT2 -0.61451235 0.00021558
# rPT2 -0.50648483 0.00017768
#
# E+PT2 -231.56828960 0.00021558
# E+rPT2 -231.46026208 0.00017768
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 4.913216995972307E-002
E = -230.953777248900
Variance = 1.93039978719395 +/- 7.937118162628407E-004
PT norm = 0.461831941595011 +/- 8.074563632192317E-005
PT2 = -0.614512347215936 +/- 2.155784740213396E-004
rPT2 = -0.506484833991337 +/- 1.776810964360269E-004
E+PT2 = -231.568289596116 +/- 2.155784740213396E-004
E+rPT2 = -231.460262082891 +/- 1.776810964360269E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.262423492930
Vee = 279.491396378511
Vecp = 0.000000000000000E+000
T = 230.937431400524
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5484 -231.56932333
-0.5803 -231.57601823
-0.6038 -231.57967482
-0.6200 -231.58493278
-0.6301 -231.59097357
-0.6416 -231.59636654
-0.6497 -231.60805480
=========== ===================
* Number of unique alpha determinants 573
* Number of unique beta determinants 573
.. >>>>> [ RES MEM : 2.081055 GB ] [ VIRT MEM : 12.905571 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.937928 s ] [ CPU TIME: 4182.704334 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) 0.6737016141414642E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -230.9537772489 0.049132 0.268E-01
1 -231.0115719204 0.051473 0.394E-03
2 -231.0120837477 0.050665 0.108E-04
3 -231.0120982594 0.050745 0.272E-06
4 -231.0120986807 0.050718 0.687E-08
5 -231.0120986925 0.050720 0.188E-09
6 -231.0120986928 0.050721 0.424E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.083603 GB ] [ VIRT MEM : 12.906796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.958275 s ] [ CPU TIME: 4185.304558 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.083603 GB ] [ VIRT MEM : 12.906796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.958545 s ] [ CPU TIME: 4185.343355 s ] <<<<< ..
* Energy of state 1 -231.0120986927945
* S^2 of state 1 0.5072075065259287E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.083664 GB ] [ VIRT MEM : 12.906796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.055873 s ] [ CPU TIME: 4196.882430 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 89
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.083664 GB ] [ VIRT MEM : 12.906796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.059113 s ] [ CPU TIME: 4197.296656 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -231.0120986927945
.. >>>>> [ RES MEM : 2.084053 GB ] [ VIRT MEM : 12.906796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.061224 s ] [ CPU TIME: 4197.565156 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 89
.. >>>>> [ RES MEM : 2.084053 GB ] [ VIRT MEM : 12.906796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.063479 s ] [ CPU TIME: 4197.855179 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) 0.6157021671533584E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.550910 0.139E-02 1.796652 0.569E-02 0.175189 0.364E-03 2.8830
13 -231.550440 0.393E-03 1.794689 0.163E-02 0.175052 0.105E-03 3.9085
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.175102635268078
-------
.. >>>>> [ RES MEM : 2.140068 GB ] [ VIRT MEM : 12.953728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.543355 s ] [ CPU TIME: 4749.522307 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 89
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.140068 GB ] [ VIRT MEM : 12.953728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.545688 s ] [ CPU TIME: 4749.823139 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3874373956399889
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.01209869
# PT2 -0.53852227 0.00030196
# rPT2 -0.45827680 0.00025697
#
# E+PT2 -231.55062097 0.00030196
# E+rPT2 -231.47037549 0.00025697
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 5.072075065259287E-002
E = -231.012098692794
Variance = 1.79540865746698 +/- 1.187357936053023E-003
PT norm = 0.418452667894563 +/- 1.025628593766008E-004
PT2 = -0.538522274035510 +/- 3.019618271020040E-004
rPT2 = -0.458276798870982 +/- 2.569663432276425E-004
E+PT2 = -231.550620966830 +/- 3.019618271020040E-004
E+rPT2 = -231.470375491665 +/- 2.569663432276425E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.261003968568
Vee = 279.402483958942
Vecp = 0.000000000000000E+000
T = 230.966602851837
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5065 -231.56651591
-0.5484 -231.56770677
-0.5803 -231.57148448
-0.6038 -231.57438103
-0.6200 -231.57814874
-0.6301 -231.58242209
-0.6416 -231.58643776
=========== ===================
* Number of unique alpha determinants 1001
* Number of unique beta determinants 1001
.. >>>>> [ RES MEM : 2.143002 GB ] [ VIRT MEM : 12.953728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.191994 s ] [ CPU TIME: 4831.909053 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) 0.1256937533617020E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.0120986928 0.050721 0.274E-01
1 -231.0775571899 0.047937 0.697E-03
2 -231.0782585019 0.047561 0.886E-05
3 -231.0782746901 0.047428 0.237E-06
4 -231.0782751267 0.047387 0.579E-08
5 -231.0782751382 0.047388 0.116E-09
6 -231.0782751384 0.047388 0.215E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.147552 GB ] [ VIRT MEM : 12.953728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.249084 s ] [ CPU TIME: 4839.188775 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.147552 GB ] [ VIRT MEM : 12.953728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.249361 s ] [ CPU TIME: 4839.225827 s ] <<<<< ..
* Energy of state 1 -231.0782751384054
* S^2 of state 1 0.4738843936914713E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.147610 GB ] [ VIRT MEM : 12.953728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.308535 s ] [ CPU TIME: 4924.970092 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.147896 GB ] [ VIRT MEM : 12.953728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.311780 s ] [ CPU TIME: 4925.386059 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -231.0782751384054
.. >>>>> [ RES MEM : 2.148308 GB ] [ VIRT MEM : 12.953728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.315746 s ] [ CPU TIME: 4925.893987 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.148308 GB ] [ VIRT MEM : 12.953728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.317051 s ] [ CPU TIME: 4926.060508 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) 0.1106778100132942
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.538334 0.274E-03 1.641834 0.281E-02 0.139239 0.186E-04 5.0080
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.139194369815759
-------
.. >>>>> [ RES MEM : 2.258083 GB ] [ VIRT MEM : 13.051624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.071114 s ] [ CPU TIME: 5659.665817 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.258083 GB ] [ VIRT MEM : 13.051624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.072330 s ] [ CPU TIME: 5659.823385 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4686625092858110
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.07827514
# PT2 -0.45982747 0.00021280
# rPT2 -0.40364268 0.00018680
#
# E+PT2 -231.53810261 0.00021280
# E+rPT2 -231.48191782 0.00018680
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.738843936914713E-002
E = -231.078275138405
Variance = 1.64048553545615 +/- 8.395435861955193E-004
PT norm = 0.373087616808383 +/- 9.149489862925668E-005
PT2 = -0.459827470299653 +/- 2.127958879028332E-004
rPT2 = -0.403642681603159 +/- 1.867950663566294E-004
E+PT2 = -231.538102608705 +/- 2.127958879028332E-004
E+rPT2 = -231.481917820009 +/- 1.867950663566294E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.261274694192
Vee = 279.306667894948
Vecp = 0.000000000000000E+000
T = 230.996513195844
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4583 -231.56719377
-0.5065 -231.56690826
-0.5484 -231.56738837
-0.5803 -231.56955772
-0.6038 -231.57157122
-0.6200 -231.57420326
-0.6301 -231.57722226
=========== ===================
* Number of unique alpha determinants 1772
* Number of unique beta determinants 1771
.. >>>>> [ RES MEM : 2.259373 GB ] [ VIRT MEM : 13.051624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.649091 s ] [ CPU TIME: 5789.637371 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) 0.2378793433308601E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.0782751384 0.047388 0.267E-01
1 -231.1486748790 0.039171 0.328E-03
2 -231.1492816438 0.038586 0.615E-05
3 -231.1492951111 0.038448 0.149E-06
4 -231.1492954340 0.038423 0.456E-08
5 -231.1492954443 0.038422 0.142E-09
6 -231.1492954446 0.038422 0.460E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.266636 GB ] [ VIRT MEM : 13.061413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.708619 s ] [ CPU TIME: 5797.250568 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.264252 GB ] [ VIRT MEM : 13.056519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.709276 s ] [ CPU TIME: 5797.336850 s ] <<<<< ..
* Energy of state 1 -231.1492954445995
* S^2 of state 1 0.3842248258044112E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.264538 GB ] [ VIRT MEM : 13.056519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.347508 s ] [ CPU TIME: 5898.629196 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.264538 GB ] [ VIRT MEM : 13.056519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.351661 s ] [ CPU TIME: 5899.161017 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -231.1492954445995
.. >>>>> [ RES MEM : 2.260963 GB ] [ VIRT MEM : 13.055359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.355850 s ] [ CPU TIME: 5899.696727 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.257263 GB ] [ VIRT MEM : 13.051624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.357475 s ] [ CPU TIME: 5899.905122 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10670
* Number of fragmented tasks 430
* Number of threads for PT2 128
* Memory (Gb) 0.2089586585760116
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.533416 0.140E-02 1.476256 0.499E-02 0.107481 0.406E-03 4.8546
14 -231.532561 0.432E-03 1.472989 0.219E-02 0.107258 0.967E-04 6.1451
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.107257986555259
-------
.. >>>>> [ RES MEM : 2.493267 GB ] [ VIRT MEM : 13.286499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.307613 s ] [ CPU TIME: 6786.108725 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.493267 GB ] [ VIRT MEM : 13.286499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.308907 s ] [ CPU TIME: 6786.276010 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5523170893624009
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.14929544
# PT2 -0.38327465 0.00038633
# rPT2 -0.34614756 0.00034891
#
# E+PT2 -231.53257009 0.00038633
# E+rPT2 -231.49544300 0.00034891
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 3.842248258044112E-002
E = -231.149295444600
Variance = 1.47311553175019 +/- 1.965043978009777E-003
PT norm = 0.327502651218672 +/- 1.295145952328044E-004
PT2 = -0.383274650076703 +/- 3.863314886233420E-004
rPT2 = -0.346147559765265 +/- 3.489082881445188E-004
E+PT2 = -231.532570094676 +/- 3.863314886233420E-004
E+rPT2 = -231.495443004365 +/- 3.489082881445188E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.257365992829
Vee = 279.201952627990
Vecp = 0.000000000000000E+000
T = 231.026299455244
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4036 -231.57687095
-0.4583 -231.57264459
-0.5065 -231.57078279
-0.5484 -231.57013231
-0.5803 -231.57096571
-0.6038 -231.57205168
-0.6200 -231.57371028
=========== ===================
* Number of unique alpha determinants 3132
* Number of unique beta determinants 3132
.. >>>>> [ RES MEM : 2.496891 GB ] [ VIRT MEM : 13.282589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.627550 s ] [ CPU TIME: 6897.315274 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) 0.4526974633336067E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.1492954446 0.038422 0.248E-01
1 -231.2199845820 0.031650 0.457E-03
2 -231.2207145252 0.031336 0.965E-05
3 -231.2207347138 0.031238 0.348E-06
4 -231.2207354806 0.031221 0.128E-07
5 -231.2207355105 0.031222 0.567E-09
6 -231.2207355118 0.031223 0.240E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.511379 GB ] [ VIRT MEM : 13.308975 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.766382 s ] [ CPU TIME: 6915.077409 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.504059 GB ] [ VIRT MEM : 13.293335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.767744 s ] [ CPU TIME: 6915.254391 s ] <<<<< ..
* Energy of state 1 -231.2207355117930
* S^2 of state 1 0.3122276772662169E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.494450 GB ] [ VIRT MEM : 13.282589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.096588 s ] [ CPU TIME: 7084.704866 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.495922 GB ] [ VIRT MEM : 13.282589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.108155 s ] [ CPU TIME: 7085.818015 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -231.2207355117930
.. >>>>> [ RES MEM : 2.497524 GB ] [ VIRT MEM : 13.286324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.114615 s ] [ CPU TIME: 7086.645267 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.493793 GB ] [ VIRT MEM : 13.282589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.116286 s ] [ CPU TIME: 7086.859610 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21664
* Number of fragmented tasks 592
* Number of threads for PT2 128
* Memory (Gb) 0.4054540380835533
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.532250 0.176E-02 1.298798 0.103E-01 0.079867 0.300E-03 6.4913
14 -231.532504 0.541E-03 1.300590 0.294E-02 0.079877 0.112E-03 7.6217
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.990773616792379E-002
-------
.. >>>>> [ RES MEM : 2.857742 GB ] [ VIRT MEM : 13.633457 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.455328 s ] [ CPU TIME: 8149.807890 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.857742 GB ] [ VIRT MEM : 13.633457 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.456528 s ] [ CPU TIME: 8149.966571 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6331339004721288
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.22073551
# PT2 -0.31192890 0.00048294
# rPT2 -0.28884773 0.00044720
#
# E+PT2 -231.53266441 0.00048294
# E+rPT2 -231.50958324 0.00044720
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 3.122276772662169E-002
E = -231.220735511793
Variance = 1.30144145770055 +/- 2.557470557332393E-003
PT norm = 0.282679564468187 +/- 1.814456519778268E-004
PT2 = -0.311928900986661 +/- 4.829376595741644E-004
rPT2 = -0.288847732579032 +/- 4.472027038975378E-004
E+PT2 = -231.532664412780 +/- 4.829376595741644E-004
E+rPT2 = -231.509583244372 +/- 4.472027038975378E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.265203200414
Vee = 279.104897155911
Vecp = 0.000000000000000E+000
T = 231.059752067716
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3461 -231.58086402
-0.4036 -231.57908366
-0.4583 -231.57610937
-0.5065 -231.57416732
-0.5484 -231.57311775
-0.5803 -231.57323056
-0.6038 -231.57371053
=========== ===================
* Number of unique alpha determinants 5634
* Number of unique beta determinants 5634
.. >>>>> [ RES MEM : 2.862480 GB ] [ VIRT MEM : 13.633457 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125.728424 s ] [ CPU TIME: 8262.420203 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) 0.8708910271525383E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.2207355118 0.031223 0.202E-01
1 -231.2861487513 0.021663 0.418E-03
2 -231.2868769238 0.021217 0.832E-05
3 -231.2868969605 0.021145 0.300E-06
4 -231.2868976533 0.021138 0.108E-07
5 -231.2868976795 0.021139 0.374E-09
6 -231.2868976804 0.021140 0.165E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.890362 GB ] [ VIRT MEM : 13.687180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126.135686 s ] [ CPU TIME: 8314.468737 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.875778 GB ] [ VIRT MEM : 13.654945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126.137948 s ] [ CPU TIME: 8314.761011 s ] <<<<< ..
* Energy of state 1 -231.2868976804217
* S^2 of state 1 0.2113954589695627E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.855476 GB ] [ VIRT MEM : 13.634338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.349771 s ] [ CPU TIME: 8485.285903 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.855476 GB ] [ VIRT MEM : 13.634338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.360241 s ] [ CPU TIME: 8486.467003 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -231.2868976804217
.. >>>>> [ RES MEM : 2.858833 GB ] [ VIRT MEM : 13.638073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.402039 s ] [ CPU TIME: 8491.819351 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.855099 GB ] [ VIRT MEM : 13.634338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.403728 s ] [ CPU TIME: 8492.037950 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 54179
* Number of fragmented tasks 10918
* Number of threads for PT2 128
* Memory (Gb) 0.7984447970986366
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.534959 0.141E-02 1.121469 0.897E-02 0.058399 0.371E-03 8.3813
13 -231.535335 0.465E-03 1.124613 0.369E-02 0.058448 0.104E-03 9.4860
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.844795772405185E-002
-------
.. >>>>> [ RES MEM : 3.558945 GB ] [ VIRT MEM : 14.330032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.777967 s ] [ CPU TIME: 9812.160233 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.558945 GB ] [ VIRT MEM : 14.330032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.779360 s ] [ CPU TIME: 9812.340965 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7063707914420049
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.28689768
# PT2 -0.24843768 0.00046479
# rPT2 -0.23471885 0.00043912
#
# E+PT2 -231.53533536 0.00046479
# E+rPT2 -231.52161653 0.00043912
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 2.113954589695627E-002
E = -231.286897680422
Variance = 1.12461310669494 +/- 3.692076275171628E-003
PT norm = 0.241760124346535 +/- 2.158129015783453E-004
PT2 = -0.248437683399101 +/- 4.647904681118610E-004
rPT2 = -0.234718846199400 +/- 4.391245358073964E-004
E+PT2 = -231.535335363821 +/- 4.647904681118610E-004
E+rPT2 = -231.521616526621 +/- 4.391245358073964E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.307156083295
Vee = 279.041310152399
Vecp = 0.000000000000000E+000
T = 231.099129785480
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2888 -231.57379639
-0.3461 -231.57701033
-0.4036 -231.57735114
-0.4583 -231.57601802
-0.5065 -231.57479787
-0.5484 -231.57400153
-0.5803 -231.57397333
=========== ===================
* Number of unique alpha determinants 10286
* Number of unique beta determinants 10287
.. >>>>> [ RES MEM : 3.566711 GB ] [ VIRT MEM : 14.330032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.433585 s ] [ CPU TIME: 9945.046701 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) 0.1688854396343231
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.2868976804 0.021140 0.149E-01
1 -231.3396819115 0.012553 0.322E-03
2 -231.3403694882 0.012370 0.753E-05
3 -231.3403901033 0.012346 0.295E-06
4 -231.3403908601 0.012346 0.137E-07
5 -231.3403908961 0.012347 0.657E-09
6 -231.3403908979 0.012347 0.378E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.636425 GB ] [ VIRT MEM : 14.437466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.394497 s ] [ CPU TIME: 10067.562291 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.607170 GB ] [ VIRT MEM : 14.373005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.398555 s ] [ CPU TIME: 10068.083886 s ] <<<<< ..
* Energy of state 1 -231.3403908978791
* S^2 of state 1 0.1234661995815694E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.567524 GB ] [ VIRT MEM : 14.330032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.037249 s ] [ CPU TIME: 10224.230995 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.567524 GB ] [ VIRT MEM : 14.330032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.053244 s ] [ CPU TIME: 10226.098582 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -231.3403908978791
.. >>>>> [ RES MEM : 3.578999 GB ] [ VIRT MEM : 14.339821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.069507 s ] [ CPU TIME: 10228.182135 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.578999 GB ] [ VIRT MEM : 14.339821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.070960 s ] [ CPU TIME: 10228.370249 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 118988
* Number of fragmented tasks 15783
* Number of threads for PT2 128
* Memory (Gb) 1.584426315128803
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.537021 0.142E-02 0.960297 0.115E-01 0.042678 0.701E-04 9.1486
6 -231.538575 0.104E-02 0.967601 0.632E-02 0.043053 0.208E-03 10.5889
7 -231.538168 0.969E-03 0.964135 0.641E-02 0.043033 0.176E-03 12.1135
8 -231.538089 0.809E-03 0.963570 0.534E-02 0.043020 0.156E-03 13.7258
9 -231.538479 0.816E-03 0.965064 0.493E-02 0.043127 0.176E-03 15.1283
11 -231.538947 0.763E-03 0.966738 0.443E-02 0.043252 0.168E-03 16.5662
12 -231.539091 0.704E-03 0.967398 0.408E-02 0.043286 0.154E-03 17.6670
13 -231.538848 0.692E-03 0.967088 0.376E-02 0.043197 0.168E-03 18.8275
14 -231.538577 0.697E-03 0.965774 0.373E-02 0.043141 0.166E-03 20.3901
15 -231.538696 0.659E-03 0.966950 0.367E-02 0.043148 0.154E-03 21.4479
17 -231.538966 0.608E-03 0.967950 0.330E-02 0.043216 0.144E-03 22.5765
18 -231.538777 0.590E-03 0.967200 0.322E-02 0.043168 0.135E-03 23.9104
19 -231.538596 0.588E-03 0.966200 0.320E-02 0.043130 0.133E-03 25.1736
20 -231.538699 0.567E-03 0.967214 0.321E-02 0.043133 0.126E-03 26.7114
22 -231.538424 0.582E-03 0.965001 0.349E-02 0.043106 0.117E-03 27.7377
24 -231.538436 0.559E-03 0.964616 0.322E-02 0.043126 0.120E-03 29.4781
25 -231.538326 0.547E-03 0.964169 0.312E-02 0.043099 0.119E-03 30.6680
27 -231.538473 0.472E-03 0.965497 0.284E-02 0.043104 0.974E-04 32.5590
28 -231.538471 0.455E-03 0.965373 0.274E-02 0.043105 0.938E-04 33.9002
29 -231.538654 0.476E-03 0.966233 0.278E-02 0.043144 0.986E-04 35.1001
30 -231.538591 0.464E-03 0.965541 0.278E-02 0.043145 0.952E-04 36.2854
32 -231.538643 0.440E-03 0.965969 0.270E-02 0.043147 0.856E-04 38.1256
34 -231.538584 0.431E-03 0.966067 0.257E-02 0.043123 0.876E-04 40.2814
36 -231.538581 0.407E-03 0.965851 0.243E-02 0.043128 0.834E-04 41.7912
38 -231.538576 0.386E-03 0.965890 0.231E-02 0.043124 0.780E-04 43.0863
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.314069683889326E-002
-------
.. >>>>> [ RES MEM : 4.614147 GB ] [ VIRT MEM : 15.374298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196.210040 s ] [ CPU TIME: 15861.750325 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.614147 GB ] [ VIRT MEM : 15.374298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196.212915 s ] [ CPU TIME: 15862.121889 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7648438593902280
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.34039090
# PT2 -0.19825195 0.00038166
# rPT2 -0.19005293 0.00036587
#
# E+PT2 -231.53864285 0.00038166
# E+rPT2 -231.53044383 0.00036587
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.234661995815694E-002
E = -231.340390897879
Variance = 0.966163219375690 +/- 2.265144719341888E-003
PT norm = 0.207703386681328 +/- 1.869343933956142E-004
PT2 = -0.198251947499711 +/- 3.816581570602336E-004
rPT2 = -0.190052931594452 +/- 3.658740937026047E-004
E+PT2 = -231.538642845379 +/- 3.816581570602336E-004
E+rPT2 = -231.530443829474 +/- 3.658740937026047E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.318383116873
Vee = 278.970069150029
Vecp = 0.000000000000000E+000
T = 231.128104603971
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2347 -231.56800390
-0.2888 -231.57086751
-0.3461 -231.57377625
-0.4036 -231.57487859
-0.4583 -231.57451850
-0.5065 -231.57392272
-0.5484 -231.57347136
=========== ===================
* Number of unique alpha determinants 20357
* Number of unique beta determinants 20360
.. >>>>> [ RES MEM : 4.611427 GB ] [ VIRT MEM : 15.363400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 198.696082 s ] [ CPU TIME: 16015.760096 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) 0.3365040458738804
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.3403908979 0.012347 0.941E-02
1 -231.3762561668 0.005933 0.238E-03
2 -231.3768237735 0.005811 0.644E-05
3 -231.3768436818 0.005803 0.316E-06
4 -231.3768445974 0.005802 0.192E-07
5 -231.3768446545 0.005803 0.127E-08
6 -231.3768446586 0.005803 0.925E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.736225 GB ] [ VIRT MEM : 15.575268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200.305960 s ] [ CPU TIME: 16222.046706 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.599480 GB ] [ VIRT MEM : 15.360413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200.319465 s ] [ CPU TIME: 16223.789143 s ] <<<<< ..
* Energy of state 1 -231.3768446585581
* S^2 of state 1 0.5803256742303800E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.596100 GB ] [ VIRT MEM : 15.360413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.496025 s ] [ CPU TIME: 16361.651227 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.596466 GB ] [ VIRT MEM : 15.360413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.531231 s ] [ CPU TIME: 16366.155605 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -231.3768446585581
.. >>>>> [ RES MEM : 4.613560 GB ] [ VIRT MEM : 15.378918 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.563290 s ] [ CPU TIME: 16370.257763 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.613571 GB ] [ VIRT MEM : 15.378918 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.565956 s ] [ CPU TIME: 16370.601038 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 237341
* Number of fragmented tasks 20154
* Number of threads for PT2 128
* Memory (Gb) 3.156389351189136
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.542420 0.235E-02 0.851391 0.137E-01 0.033927 0.379E-03 13.2847
67 -231.543626 0.265E-03 0.861363 0.145E-02 0.034111 0.567E-04 14.3265
74 -231.543462 0.258E-03 0.860273 0.147E-02 0.034086 0.533E-04 15.3835
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.408802417531131E-002
-------
.. >>>>> [ RES MEM : 6.243855 GB ] [ VIRT MEM : 17.311256 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 221.928928 s ] [ CPU TIME: 18405.479415 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.243855 GB ] [ VIRT MEM : 17.311256 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 221.931812 s ] [ CPU TIME: 18405.863010 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8024577694308038
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.37684466
# PT2 -0.16663687 0.00024689
# rPT2 -0.16114379 0.00023875
#
# E+PT2 -231.54348152 0.00024689
# E+rPT2 -231.53798845 0.00023875
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 5.803256742303800E-003
E = -231.376844658558
Variance = 0.860506302084458 +/- 1.444184402652411E-003
PT norm = 0.184629423915343 +/- 1.341109381873795E-004
PT2 = -0.166636866205013 +/- 2.468915164267949E-004
rPT2 = -0.161143792703630 +/- 2.387529017403443E-004
E+PT2 = -231.543481524763 +/- 2.468915164267949E-004
E+rPT2 = -231.537988451262 +/- 2.387529017403443E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.295338704672
Vee = 278.897545691924
Vecp = 0.000000000000000E+000
T = 231.141129889196
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1901 -231.58004328
-0.2347 -231.57306059
-0.2888 -231.57280436
-0.3461 -231.57422460
-0.4036 -231.57491363
-0.4583 -231.57464069
-0.5065 -231.57417349
=========== ===================
* Number of unique alpha determinants 40641
* Number of unique beta determinants 40638
.. >>>>> [ RES MEM : 5.369514 GB ] [ VIRT MEM : 16.345585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 224.641785 s ] [ CPU TIME: 18614.615230 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) 0.6724498644471169
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.3768446586 0.005803 0.523E-02
1 -231.3972930405 0.003566 0.190E-03
2 -231.3977704571 0.003643 0.130E-04
3 -231.3978074561 0.003731 0.122E-05
4 -231.3978103946 0.003746 0.782E-07
5 -231.3978106002 0.003750 0.491E-08
6 -231.3978106134 0.003751 0.322E-09
7 -231.3978106142 0.003751 0.229E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.062202 GB ] [ VIRT MEM : 16.001572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 228.470764 s ] [ CPU TIME: 19094.729033 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.774170 GB ] [ VIRT MEM : 15.571873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 228.496254 s ] [ CPU TIME: 19097.987016 s ] <<<<< ..
* Energy of state 1 -231.3978106142150
* S^2 of state 1 0.3751115045424054E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.774036 GB ] [ VIRT MEM : 15.571873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 234.416854 s ] [ CPU TIME: 19292.737069 s ] <<<<< ..
* Number of generators 327678
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.783733 GB ] [ VIRT MEM : 15.571873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 234.501308 s ] [ CPU TIME: 19300.681580 s ] <<<<< ..
* Number of selectors 327678
* pt2_n_tasks_max 33
* PT2 Energy denominator -231.3978106142150
.. >>>>> [ RES MEM : 4.826687 GB ] [ VIRT MEM : 15.614849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 234.580766 s ] [ CPU TIME: 19310.853522 s ] <<<<< ..
* Number of generators 327678
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.826927 GB ] [ VIRT MEM : 15.614849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 234.585818 s ] [ CPU TIME: 19311.499657 s ] <<<<< ..
* Number of selectors 327678
* pt2_n_tasks_max 33
* Number of tasks 450154
* Number of fragmented tasks 23262
* Number of threads for PT2 128
* Memory (Gb) 6.300315354242921
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.544141 0.132E-02 0.783133 0.975E-02 0.028737 0.150E-03 8.5505
12 -231.543989 0.100E-02 0.782631 0.672E-02 0.028671 0.144E-03 9.5678
14 -231.544121 0.940E-03 0.781913 0.607E-02 0.028758 0.149E-03 11.4770
18 -231.544413 0.832E-03 0.783510 0.514E-02 0.028827 0.143E-03 12.4888
20 -231.544617 0.760E-03 0.784818 0.471E-02 0.028855 0.130E-03 14.6920
25 -231.545113 0.675E-03 0.787340 0.396E-02 0.028953 0.125E-03 15.7130
28 -231.545275 0.622E-03 0.787676 0.358E-02 0.029006 0.119E-03 17.6086
30 -231.545707 0.649E-03 0.790837 0.399E-02 0.029060 0.115E-03 18.7573
34 -231.545415 0.625E-03 0.789173 0.383E-02 0.029008 0.111E-03 20.1535
36 -231.545468 0.585E-03 0.789693 0.361E-02 0.029010 0.103E-03 21.9461
41 -231.545842 0.540E-03 0.792543 0.335E-02 0.029054 0.966E-04 23.2020
42 -231.545907 0.531E-03 0.792939 0.330E-02 0.029065 0.949E-04 24.2869
47 -231.545903 0.485E-03 0.792932 0.299E-02 0.029066 0.868E-04 25.4271
51 -231.546084 0.445E-03 0.793851 0.274E-02 0.029101 0.798E-04 26.7975
57 -231.546091 0.404E-03 0.793683 0.248E-02 0.029110 0.727E-04 27.8165
62 -231.546072 0.378E-03 0.793624 0.231E-02 0.029102 0.684E-04 29.0078
68 -231.546296 0.371E-03 0.795187 0.226E-02 0.029137 0.684E-04 30.1182
72 -231.546236 0.347E-03 0.794894 0.213E-02 0.029125 0.630E-04 31.1497
78 -231.546378 0.325E-03 0.795842 0.202E-02 0.029147 0.588E-04 33.0341
84 -231.546352 0.310E-03 0.795732 0.192E-02 0.029140 0.564E-04 34.0951
87 -231.546292 0.306E-03 0.795350 0.189E-02 0.029129 0.555E-04 35.4034
96 -231.546277 0.305E-03 0.795266 0.190E-02 0.029126 0.542E-04 36.7750
100 -231.546287 0.301E-03 0.795482 0.187E-02 0.029124 0.537E-04 37.8516
109 -231.546294 0.284E-03 0.795500 0.177E-02 0.029126 0.505E-04 38.9687
111 -231.546305 0.281E-03 0.795601 0.175E-02 0.029126 0.502E-04 40.5404
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.911615481116503E-002
-------
.. >>>>> [ RES MEM : 5.011280 GB ] [ VIRT MEM : 15.755440 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 277.290949 s ] [ CPU TIME: 24607.407976 s ] <<<<< ..
* Number of generators 327678
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.011280 GB ] [ VIRT MEM : 15.755440 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 277.297635 s ] [ CPU TIME: 24608.263299 s ] <<<<< ..
* Number of selectors 327678
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8240697250117026
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.39781061
# PT2 -0.14842552 0.00026128
# rPT2 -0.14422621 0.00025389
#
# E+PT2 -231.54623614 0.00026128
# E+rPT2 -231.54203683 0.00025389
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 3.751115045424054E-003
E = -231.397810614215
Variance = 0.795130518800221 +/- 1.610041083381524E-003
PT norm = 0.170634565112597 +/- 1.387269670148099E-004
PT2 = -0.148425524592458 +/- 2.612835491933732E-004
rPT2 = -0.144226211879545 +/- 2.538912133211209E-004
E+PT2 = -231.546236138808 +/- 2.612835491933732E-004
E+rPT2 = -231.542036826095 +/- 2.538912133211209E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.291159860216
Vee = 278.855255100847
Vecp = 0.000000000000000E+000
T = 231.158275680160
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1611 -231.57655014
-0.1901 -231.57874170
-0.2347 -231.57438538
-0.2888 -231.57369258
-0.3461 -231.57455584
-0.4036 -231.57503325
-0.4583 -231.57479489
=========== ===================
* Number of unique alpha determinants 73551
* Number of unique beta determinants 73558
.. >>>>> [ RES MEM : 5.122467 GB ] [ VIRT MEM : 15.887714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 282.654701 s ] [ CPU TIME: 24972.067067 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) 1.304213400930166
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.3978106142 0.003751 0.320E-02
1 -231.4105698547 0.003636 0.194E-03
2 -231.4109910638 0.003802 0.207E-04
3 -231.4110503305 0.003922 0.261E-05
4 -231.4110571910 0.003950 0.273E-06
5 -231.4110578849 0.003960 0.257E-07
6 -231.4110579557 0.003964 0.254E-08
7 -231.4110579625 0.003965 0.245E-09
8 -231.4110579631 0.003965 0.200E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.667030 GB ] [ VIRT MEM : 16.668987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 292.444091 s ] [ CPU TIME: 26219.962549 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.061642 GB ] [ VIRT MEM : 15.809601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 292.494029 s ] [ CPU TIME: 26226.353443 s ] <<<<< ..
* Energy of state 1 -231.4110579630933
* S^2 of state 1 0.3965033424055030E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.051823 GB ] [ VIRT MEM : 15.799118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 300.603795 s ] [ CPU TIME: 26433.664550 s ] <<<<< ..
* Number of generators 655352
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.948154 GB ] [ VIRT MEM : 15.666248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 300.815020 s ] [ CPU TIME: 26456.634024 s ] <<<<< ..
* Number of selectors 655352
* pt2_n_tasks_max 66
* PT2 Energy denominator -231.4110579630933
.. >>>>> [ RES MEM : 4.991169 GB ] [ VIRT MEM : 15.714935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 301.011454 s ] [ CPU TIME: 26481.776746 s ] <<<<< ..
* Number of generators 655352
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.991169 GB ] [ VIRT MEM : 15.714935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 301.020117 s ] [ CPU TIME: 26482.886189 s ] <<<<< ..
* Number of selectors 655352
* pt2_n_tasks_max 66
* Number of tasks 894619
* Number of fragmented tasks 25423
* Number of threads for PT2 128
* Memory (Gb) 12.58823360890150
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.548766 0.335E-02 0.755466 0.205E-01 0.026204 0.552E-03 9.9057
4 -231.549538 0.240E-02 0.760200 0.147E-01 0.026336 0.398E-03 14.0597
5 -231.548759 0.208E-02 0.755324 0.129E-01 0.026218 0.336E-03 16.2300
6 -231.548342 0.173E-02 0.751921 0.110E-01 0.026181 0.273E-03 19.3421
8 -231.548588 0.143E-02 0.755339 0.895E-02 0.026144 0.248E-03 24.5791
9 -231.548447 0.126E-02 0.754633 0.789E-02 0.026121 0.219E-03 26.1098
11 -231.548803 0.115E-02 0.759001 0.723E-02 0.026121 0.216E-03 27.7703
12 -231.549084 0.108E-02 0.760701 0.694E-02 0.026175 0.194E-03 30.0514
13 -231.548899 0.101E-02 0.759535 0.648E-02 0.026146 0.180E-03 32.4516
14 -231.549129 0.960E-03 0.759735 0.600E-02 0.026222 0.184E-03 33.7833
15 -231.548968 0.907E-03 0.758871 0.564E-02 0.026199 0.172E-03 37.6977
18 -231.548837 0.758E-03 0.757150 0.474E-02 0.026209 0.144E-03 39.6440
19 -231.548637 0.744E-03 0.756044 0.462E-02 0.026171 0.141E-03 43.0264
22 -231.548672 0.648E-03 0.756643 0.409E-02 0.026171 0.122E-03 46.7101
23 -231.548542 0.629E-03 0.756188 0.390E-02 0.026139 0.121E-03 48.0524
25 -231.548424 0.588E-03 0.755629 0.361E-02 0.026112 0.114E-03 50.3352
27 -231.548316 0.551E-03 0.754882 0.338E-02 0.026097 0.106E-03 53.2464
28 -231.548315 0.523E-03 0.754722 0.327E-02 0.026105 0.972E-04 55.7377
29 -231.548213 0.515E-03 0.754143 0.321E-02 0.026087 0.956E-04 58.0279
32 -231.547988 0.497E-03 0.752520 0.313E-02 0.026057 0.915E-04 61.5774
34 -231.547925 0.479E-03 0.752212 0.304E-02 0.026043 0.870E-04 65.8973
35 -231.547937 0.465E-03 0.752305 0.295E-02 0.026045 0.845E-04 67.9026
38 -231.548122 0.485E-03 0.753392 0.294E-02 0.026074 0.907E-04 69.6405
40 -231.548054 0.462E-03 0.752966 0.281E-02 0.026064 0.864E-04 71.6160
41 -231.548054 0.451E-03 0.752844 0.274E-02 0.026069 0.843E-04 73.5944
42 -231.548082 0.441E-03 0.752918 0.267E-02 0.026075 0.826E-04 74.6895
43 -231.548071 0.430E-03 0.752824 0.261E-02 0.026074 0.806E-04 76.9391
45 -231.547983 0.410E-03 0.752388 0.246E-02 0.026058 0.779E-04 78.2405
47 -231.548159 0.421E-03 0.753275 0.248E-02 0.026094 0.807E-04 81.4230
48 -231.548144 0.413E-03 0.753101 0.244E-02 0.026094 0.790E-04 84.6670
50 -231.548128 0.396E-03 0.752935 0.234E-02 0.026093 0.758E-04 86.0552
51 -231.548167 0.390E-03 0.753128 0.228E-02 0.026101 0.760E-04 88.0486
55 -231.548172 0.379E-03 0.753276 0.225E-02 0.026100 0.723E-04 90.2096
58 -231.548164 0.358E-03 0.752987 0.211E-02 0.026108 0.695E-04 92.4075
61 -231.548285 0.351E-03 0.753540 0.206E-02 0.026135 0.684E-04 94.1969
63 -231.548268 0.340E-03 0.753397 0.200E-02 0.026134 0.663E-04 97.2074
69 -231.548190 0.336E-03 0.752749 0.195E-02 0.026126 0.658E-04 98.8192
71 -231.548191 0.342E-03 0.752854 0.201E-02 0.026123 0.658E-04 100.7213
72 -231.548165 0.338E-03 0.752695 0.198E-02 0.026118 0.651E-04 101.8240
73 -231.548200 0.335E-03 0.752998 0.198E-02 0.026121 0.642E-04 103.4212
75 -231.548126 0.327E-03 0.752367 0.195E-02 0.026116 0.619E-04 106.0648
77 -231.548151 0.324E-03 0.752458 0.192E-02 0.026122 0.616E-04 107.3195
78 -231.548136 0.321E-03 0.752543 0.190E-02 0.026114 0.613E-04 108.4795
81 -231.548187 0.317E-03 0.752860 0.190E-02 0.026123 0.601E-04 111.4054
82 -231.548198 0.313E-03 0.752859 0.188E-02 0.026127 0.594E-04 113.0965
86 -231.548258 0.304E-03 0.753409 0.182E-02 0.026130 0.576E-04 116.1066
91 -231.548316 0.299E-03 0.753642 0.176E-02 0.026144 0.576E-04 120.1395
95 -231.548342 0.292E-03 0.753773 0.172E-02 0.026150 0.561E-04 121.4526
98 -231.548292 0.287E-03 0.753585 0.168E-02 0.026138 0.555E-04 123.8221
101 -231.548253 0.280E-03 0.753284 0.164E-02 0.026133 0.540E-04 124.9205
103 -231.548267 0.277E-03 0.753375 0.162E-02 0.026135 0.535E-04 125.9353
104 -231.548295 0.275E-03 0.753596 0.162E-02 0.026138 0.531E-04 129.8793
109 -231.548268 0.264E-03 0.753484 0.155E-02 0.026132 0.508E-04 130.9312
110 -231.548274 0.261E-03 0.753544 0.154E-02 0.026132 0.504E-04 133.6948
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.612126076554426E-002
-------
.. >>>>> [ RES MEM : 4.184093 GB ] [ VIRT MEM : 14.946270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438.840873 s ] [ CPU TIME: 43731.210402 s ] <<<<< ..
* Number of generators 655352
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.184105 GB ] [ VIRT MEM : 14.946499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438.856430 s ] [ CPU TIME: 43733.200064 s ] <<<<< ..
* Number of selectors 655352
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8374728098526000
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.41105796
# PT2 -0.13716880 0.00024632
# rPT2 -0.13367699 0.00024005
#
# E+PT2 -231.54822677 0.00024632
# E+rPT2 -231.54473495 0.00024005
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 3.965033424055030E-003
E = -231.411057963093
Variance = 0.753338259822501 +/- 1.457506613767455E-003
PT norm = 0.161620731236881 +/- 1.464886922695343E-004
PT2 = -0.137168802351941 +/- 2.463243474616859E-004
rPT2 = -0.133676990816471 +/- 2.400538385472240E-004
E+PT2 = -231.548226765445 +/- 2.463243474616859E-004
E+rPT2 = -231.544734953910 +/- 2.400538385472240E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.292289311279
Vee = 278.822283266605
Vecp = 0.000000000000000E+000
T = 231.179129616586
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1442 -231.57892493
-0.1611 -231.57744699
-0.1901 -231.57857026
-0.2347 -231.57516900
-0.2888 -231.57432485
-0.3461 -231.57488654
-0.4036 -231.57522594
=========== ===================
* Number of unique alpha determinants 121682
* Number of unique beta determinants 121707
.. >>>>> [ RES MEM : 4.244312 GB ] [ VIRT MEM : 15.112518 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447.050972 s ] [ CPU TIME: 44344.901094 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) 2.474913075566292
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.4110579631 0.003965 0.249E-02
1 -231.4213811172 0.004308 0.237E-03
2 -231.4216812362 0.004434 0.225E-04
3 -231.4217430498 0.004568 0.360E-05
4 -231.4217527485 0.004614 0.465E-06
5 -231.4217540138 0.004622 0.541E-07
6 -231.4217541560 0.004628 0.592E-08
7 -231.4217541721 0.004631 0.818E-09
8 -231.4217541743 0.004632 0.109E-09
9 -231.4217541746 0.004633 0.107E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.772163 GB ] [ VIRT MEM : 17.115929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 470.833217 s ] [ CPU TIME: 47214.269586 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.502598 GB ] [ VIRT MEM : 15.397167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 470.926835 s ] [ CPU TIME: 47226.254896 s ] <<<<< ..
* Energy of state 1 -231.4217541745891
* S^2 of state 1 0.4632780169579145E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.283470 GB ] [ VIRT MEM : 15.153072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 480.334741 s ] [ CPU TIME: 47400.455938 s ] <<<<< ..
* Number of generators 1310714
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.117142 GB ] [ VIRT MEM : 14.963783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 480.771272 s ] [ CPU TIME: 47456.329771 s ] <<<<< ..
* Number of selectors 1310714
* pt2_n_tasks_max 132
* PT2 Energy denominator -231.4217541745891
.. >>>>> [ RES MEM : 4.304142 GB ] [ VIRT MEM : 15.165627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 481.182319 s ] [ CPU TIME: 47508.945894 s ] <<<<< ..
* Number of generators 1310714
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.314026 GB ] [ VIRT MEM : 15.176373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 481.202047 s ] [ CPU TIME: 47511.470590 s ] <<<<< ..
* Number of selectors 1310714
* pt2_n_tasks_max 132
* Number of tasks 1704023
* Number of fragmented tasks 27001
* Number of threads for PT2 128
* Memory (Gb) 25.16407060168683
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.551442 0.115E-02 0.733857 0.509E-02 0.023944 0.359E-03 44.5105
4 -231.551725 0.834E-03 0.735314 0.377E-02 0.023985 0.245E-03 56.7587
5 -231.551745 0.706E-03 0.733452 0.408E-02 0.024041 0.204E-03 67.6067
6 -231.551412 0.668E-03 0.730355 0.463E-02 0.024016 0.167E-03 79.8867
7 -231.550624 0.103E-02 0.725221 0.680E-02 0.023887 0.199E-03 90.3657
8 -231.550473 0.897E-03 0.722583 0.646E-02 0.023915 0.174E-03 101.8667
9 -231.550020 0.916E-03 0.720318 0.613E-02 0.023819 0.182E-03 113.2445
10 -231.550319 0.872E-03 0.721693 0.565E-02 0.023879 0.174E-03 117.6551
11 -231.550482 0.803E-03 0.722469 0.514E-02 0.023916 0.156E-03 121.9947
12 -231.550062 0.848E-03 0.719846 0.539E-02 0.023850 0.158E-03 132.5934
13 -231.550162 0.785E-03 0.721179 0.513E-02 0.023840 0.145E-03 139.0624
14 -231.550190 0.727E-03 0.720736 0.477E-02 0.023868 0.137E-03 150.8052
15 -231.550052 0.690E-03 0.719367 0.465E-02 0.023858 0.128E-03 159.5291
17 -231.550089 0.621E-03 0.719628 0.418E-02 0.023863 0.114E-03 167.3724
18 -231.550038 0.587E-03 0.719311 0.395E-02 0.023854 0.108E-03 171.7305
19 -231.549841 0.590E-03 0.717763 0.405E-02 0.023828 0.106E-03 181.4020
20 -231.549820 0.560E-03 0.717933 0.384E-02 0.023814 0.101E-03 192.7228
21 -231.549982 0.557E-03 0.718890 0.378E-02 0.023842 0.100E-03 195.0228
22 -231.550067 0.538E-03 0.719098 0.364E-02 0.023869 0.977E-04 201.0387
23 -231.550093 0.514E-03 0.719210 0.347E-02 0.023876 0.935E-04 207.1170
24 -231.550205 0.505E-03 0.719919 0.340E-02 0.023891 0.909E-04 214.3188
25 -231.550379 0.515E-03 0.720607 0.333E-02 0.023935 0.977E-04 219.9019
27 -231.550454 0.480E-03 0.721101 0.310E-02 0.023948 0.918E-04 230.9077
28 -231.550468 0.476E-03 0.721337 0.300E-02 0.023944 0.927E-04 241.1710
29 -231.550556 0.467E-03 0.722120 0.300E-02 0.023954 0.899E-04 250.1650
30 -231.550507 0.454E-03 0.722204 0.290E-02 0.023936 0.886E-04 261.6511
32 -231.550327 0.447E-03 0.721235 0.282E-02 0.023901 0.873E-04 274.6247
33 -231.550357 0.449E-03 0.721422 0.280E-02 0.023904 0.881E-04 275.7682
34 -231.550467 0.450E-03 0.721922 0.276E-02 0.023927 0.886E-04 285.8978
35 -231.550454 0.437E-03 0.721734 0.268E-02 0.023929 0.861E-04 290.7203
36 -231.550514 0.424E-03 0.721873 0.261E-02 0.023946 0.836E-04 296.1327
37 -231.550542 0.413E-03 0.722028 0.254E-02 0.023954 0.816E-04 300.2653
38 -231.550535 0.402E-03 0.722288 0.249E-02 0.023945 0.800E-04 304.7887
39 -231.550602 0.397E-03 0.722810 0.248E-02 0.023953 0.783E-04 307.2876
40 -231.550477 0.407E-03 0.722157 0.250E-02 0.023927 0.805E-04 310.6547
41 -231.550447 0.398E-03 0.721967 0.245E-02 0.023922 0.786E-04 317.9548
42 -231.550442 0.388E-03 0.721990 0.239E-02 0.023918 0.768E-04 326.5977
43 -231.550398 0.386E-03 0.721522 0.238E-02 0.023917 0.758E-04 337.6728
45 -231.550464 0.403E-03 0.721991 0.256E-02 0.023925 0.761E-04 342.6566
46 -231.550362 0.408E-03 0.721484 0.255E-02 0.023905 0.771E-04 343.7785
47 -231.550334 0.405E-03 0.721406 0.254E-02 0.023899 0.768E-04 354.6442
48 -231.550269 0.402E-03 0.720877 0.255E-02 0.023893 0.754E-04 357.4378
49 -231.550306 0.395E-03 0.721125 0.251E-02 0.023897 0.740E-04 361.3815
50 -231.550392 0.397E-03 0.721768 0.254E-02 0.023910 0.735E-04 370.9911
51 -231.550389 0.389E-03 0.721738 0.249E-02 0.023909 0.721E-04 373.7180
52 -231.550292 0.395E-03 0.721167 0.253E-02 0.023893 0.726E-04 378.7325
54 -231.550390 0.387E-03 0.721663 0.246E-02 0.023914 0.714E-04 383.8810
55 -231.550428 0.381E-03 0.721683 0.241E-02 0.023928 0.715E-04 389.3433
58 -231.550604 0.391E-03 0.722676 0.242E-02 0.023960 0.731E-04 394.8073
60 -231.550530 0.382E-03 0.722253 0.236E-02 0.023947 0.716E-04 399.9390
61 -231.550438 0.387E-03 0.721788 0.236E-02 0.023928 0.729E-04 428.9330
70 -231.550293 0.388E-03 0.721027 0.239E-02 0.023898 0.714E-04 429.9756
71 -231.550339 0.386E-03 0.721166 0.236E-02 0.023910 0.714E-04 435.5822
72 -231.550328 0.377E-03 0.721127 0.233E-02 0.023906 0.687E-04 437.4858
73 -231.550350 0.373E-03 0.721311 0.231E-02 0.023909 0.678E-04 441.5385
74 -231.550298 0.371E-03 0.720938 0.231E-02 0.023901 0.674E-04 449.4350
76 -231.550250 0.363E-03 0.720634 0.226E-02 0.023895 0.658E-04 451.4474
77 -231.550184 0.364E-03 0.720202 0.227E-02 0.023884 0.658E-04 458.8109
78 -231.550173 0.360E-03 0.720115 0.224E-02 0.023883 0.650E-04 461.1662
80 -231.550288 0.360E-03 0.720570 0.222E-02 0.023909 0.658E-04 472.1744
82 -231.550267 0.359E-03 0.720480 0.221E-02 0.023905 0.649E-04 474.5440
83 -231.550301 0.357E-03 0.720813 0.221E-02 0.023907 0.642E-04 476.2224
84 -231.550280 0.353E-03 0.720848 0.218E-02 0.023899 0.639E-04 480.4909
86 -231.550328 0.353E-03 0.721139 0.215E-02 0.023908 0.649E-04 485.9265
87 -231.550347 0.350E-03 0.721258 0.213E-02 0.023911 0.642E-04 490.3911
89 -231.550404 0.347E-03 0.721543 0.211E-02 0.023923 0.636E-04 494.3609
91 -231.550490 0.346E-03 0.722041 0.210E-02 0.023937 0.637E-04 503.5540
92 -231.550496 0.343E-03 0.722099 0.210E-02 0.023938 0.627E-04 506.2124
93 -231.550530 0.341E-03 0.722262 0.208E-02 0.023945 0.624E-04 509.0536
95 -231.550588 0.337E-03 0.722611 0.207E-02 0.023954 0.615E-04 513.1319
96 -231.550616 0.335E-03 0.722705 0.205E-02 0.023962 0.613E-04 518.0593
100 -231.550480 0.322E-03 0.721922 0.198E-02 0.023938 0.587E-04 522.2961
101 -231.550445 0.321E-03 0.721751 0.197E-02 0.023930 0.586E-04 523.8597
103 -231.550371 0.319E-03 0.721273 0.196E-02 0.023918 0.581E-04 529.4091
104 -231.550368 0.316E-03 0.721322 0.194E-02 0.023916 0.576E-04 536.1288
105 -231.550384 0.313E-03 0.721396 0.192E-02 0.023919 0.571E-04 539.5118
107 -231.550331 0.314E-03 0.720951 0.194E-02 0.023913 0.568E-04 544.7163
110 -231.550444 0.314E-03 0.721678 0.194E-02 0.023932 0.569E-04 548.6638
112 -231.550443 0.310E-03 0.721719 0.192E-02 0.023930 0.560E-04 553.5517
114 -231.550472 0.305E-03 0.721924 0.189E-02 0.023934 0.551E-04 560.9029
115 -231.550478 0.302E-03 0.721986 0.187E-02 0.023934 0.547E-04 565.3970
119 -231.550437 0.298E-03 0.721529 0.185E-02 0.023933 0.539E-04 566.6760
120 -231.550474 0.298E-03 0.721681 0.184E-02 0.023942 0.542E-04 572.1153
121 -231.550473 0.296E-03 0.721654 0.182E-02 0.023943 0.537E-04 573.8081
122 -231.550476 0.293E-03 0.721714 0.181E-02 0.023941 0.533E-04 575.6028
123 -231.550508 0.293E-03 0.721792 0.180E-02 0.023950 0.536E-04 580.6272
124 -231.550508 0.289E-03 0.721863 0.176E-02 0.023948 0.535E-04 586.9130
125 -231.550539 0.288E-03 0.722119 0.176E-02 0.023951 0.531E-04 590.0626
126 -231.550606 0.294E-03 0.722454 0.178E-02 0.023964 0.544E-04 596.5693
128 -231.550540 0.293E-03 0.722029 0.178E-02 0.023954 0.541E-04 600.5110
129 -231.550572 0.292E-03 0.722185 0.177E-02 0.023960 0.541E-04 605.6257
133 -231.550599 0.287E-03 0.722265 0.174E-02 0.023966 0.529E-04 609.8355
134 -231.550632 0.287E-03 0.722460 0.174E-02 0.023972 0.529E-04 611.5054
135 -231.550619 0.285E-03 0.722347 0.173E-02 0.023971 0.525E-04 613.7512
136 -231.550635 0.285E-03 0.722378 0.173E-02 0.023976 0.527E-04 617.0748
137 -231.550607 0.284E-03 0.722192 0.172E-02 0.023973 0.524E-04 619.9943
138 -231.550592 0.283E-03 0.722126 0.171E-02 0.023969 0.522E-04 624.7174
140 -231.550556 0.280E-03 0.722032 0.169E-02 0.023960 0.519E-04 626.9708
141 -231.550555 0.278E-03 0.722067 0.168E-02 0.023958 0.515E-04 628.6610
142 -231.550546 0.276E-03 0.722037 0.167E-02 0.023956 0.512E-04 629.9515
143 -231.550539 0.274E-03 0.722098 0.166E-02 0.023952 0.510E-04 636.1023
145 -231.550541 0.273E-03 0.722151 0.165E-02 0.023951 0.506E-04 639.2292
146 -231.550525 0.272E-03 0.722032 0.165E-02 0.023949 0.503E-04 643.5315
147 -231.550512 0.272E-03 0.721993 0.163E-02 0.023945 0.505E-04 646.2265
148 -231.550522 0.270E-03 0.722073 0.162E-02 0.023946 0.501E-04 650.1867
150 -231.550515 0.268E-03 0.722004 0.161E-02 0.023945 0.497E-04 651.7057
151 -231.550516 0.266E-03 0.722036 0.160E-02 0.023945 0.494E-04 654.4268
152 -231.550522 0.265E-03 0.722073 0.159E-02 0.023946 0.491E-04 657.4861
153 -231.550556 0.265E-03 0.722316 0.160E-02 0.023951 0.490E-04 660.2864
154 -231.550595 0.266E-03 0.722503 0.160E-02 0.023959 0.493E-04 663.2382
155 -231.550590 0.265E-03 0.722515 0.159E-02 0.023956 0.490E-04 667.8306
156 -231.550594 0.259E-03 0.722742 0.155E-02 0.023949 0.481E-04 669.3734
157 -231.550594 0.257E-03 0.722765 0.154E-02 0.023949 0.478E-04 672.0482
158 -231.550613 0.256E-03 0.722893 0.154E-02 0.023951 0.476E-04 674.7704
160 -231.550601 0.253E-03 0.722820 0.152E-02 0.023949 0.470E-04 676.5896
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.395268231243670E-002
-------
.. >>>>> [ RES MEM : 5.107666 GB ] [ VIRT MEM : 16.005505 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1164.591119 s ] [ CPU TIME: 134233.907072 s ] <<<<< ..
* Number of generators 1310714
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.039272 GB ] [ VIRT MEM : 15.912720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1164.629530 s ] [ CPU TIME: 134238.821513 s ] <<<<< ..
* Number of selectors 1310714
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8475208245416194
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.42175417
# PT2 -0.12886456 0.00025244
# rPT2 -0.12585011 0.00024653
#
# E+PT2 -231.55061874 0.00025244
# E+rPT2 -231.54760429 0.00024653
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 4.632780169579145E-003
E = -231.421754174589
Variance = 0.722916404539237 +/- 1.513721576469792E-003
PT norm = 0.154766541320909 +/- 1.513273334140450E-004
PT2 = -0.128864560428801 +/- 2.524368528241675E-004
rPT2 = -0.125850112661242 +/- 2.465317559929414E-004
E+PT2 = -231.550618735018 +/- 2.524368528241675E-004
E+rPT2 = -231.547604287250 +/- 2.465317559929414E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.299516124337
Vee = 278.797642070243
Vecp = 0.000000000000000E+000
T = 231.200301414510
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1337 -231.59374094
-0.1442 -231.58520986
-0.1611 -231.58078465
-0.1901 -231.57998978
-0.2347 -231.57649994
-0.2888 -231.57533217
-0.3461 -231.57558003
=========== ===================
* Number of unique alpha determinants 196052
* Number of unique beta determinants 196160
.. >>>>> [ RES MEM : 4.095249 GB ] [ VIRT MEM : 15.398434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1172.124828 s ] [ CPU TIME: 135113.109225 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) 4.701649460941553
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.4217541746 0.004633 0.226E-02
1 -231.4315357616 0.005133 0.215E-03
2 -231.4317642545 0.005244 0.194E-04
3 -231.4318144818 0.005389 0.247E-05
4 -231.4318217596 0.005439 0.423E-06
5 -231.4318229233 0.005449 0.702E-07
6 -231.4318231001 0.005453 0.922E-08
7 -231.4318231258 0.005456 0.140E-08
8 -231.4318231297 0.005457 0.199E-09
9 -231.4318231302 0.005457 0.234E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.714169 GB ] [ VIRT MEM : 18.892063 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1223.765332 s ] [ CPU TIME: 140906.775327 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.096935 GB ] [ VIRT MEM : 15.368610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1224.007329 s ] [ CPU TIME: 140926.617551 s ] <<<<< ..
* Energy of state 1 -231.4318231302197
* S^2 of state 1 0.5457194337907563E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.080708 GB ] [ VIRT MEM : 15.368610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1239.458298 s ] [ CPU TIME: 141132.241109 s ] <<<<< ..
* Number of generators 2621431
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.141933 GB ] [ VIRT MEM : 15.435383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1240.166260 s ] [ CPU TIME: 141212.160534 s ] <<<<< ..
* Number of selectors 2621431
* pt2_n_tasks_max 263
* PT2 Energy denominator -231.4318231302197
.. >>>>> [ RES MEM : 4.472298 GB ] [ VIRT MEM : 15.796543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1240.935732 s ] [ CPU TIME: 141309.409323 s ] <<<<< ..
* Number of generators 2621431
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.472298 GB ] [ VIRT MEM : 15.796543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1240.973398 s ] [ CPU TIME: 141314.229316 s ] <<<<< ..
* Number of selectors 2621431
* pt2_n_tasks_max 263
* Number of tasks 3290048
* Number of fragmented tasks 28256
* Number of threads for PT2 128
* Memory (Gb) 50.31567802790553
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.553812 0.428E-02 0.696245 0.284E-01 0.022212 0.670E-03 138.5929
4 -231.554348 0.293E-02 0.703298 0.205E-01 0.022196 0.450E-03 170.3714
5 -231.554509 0.219E-02 0.705697 0.155E-01 0.022166 0.336E-03 206.6600
6 -231.553943 0.186E-02 0.701350 0.133E-01 0.022108 0.277E-03 241.7912
7 -231.552622 0.208E-02 0.693945 0.136E-01 0.021865 0.344E-03 272.8827
8 -231.552907 0.180E-02 0.695271 0.116E-01 0.021928 0.300E-03 307.0417
9 -231.552836 0.158E-02 0.695630 0.102E-01 0.021891 0.266E-03 341.3535
10 -231.552882 0.141E-02 0.696033 0.912E-02 0.021888 0.237E-03 355.6759
11 -231.553158 0.130E-02 0.697594 0.838E-02 0.021940 0.220E-03 372.3718
12 -231.552993 0.118E-02 0.696768 0.766E-02 0.021908 0.199E-03 394.3661
13 -231.553180 0.110E-02 0.697227 0.704E-02 0.021964 0.192E-03 415.7459
14 -231.553552 0.109E-02 0.699128 0.679E-02 0.022037 0.192E-03 443.2353
15 -231.553231 0.106E-02 0.696910 0.671E-02 0.021991 0.185E-03 468.8736
16 -231.553582 0.105E-02 0.699036 0.663E-02 0.022051 0.183E-03 475.2002
17 -231.553552 0.989E-03 0.699064 0.622E-02 0.022042 0.172E-03 482.7796
18 -231.553790 0.956E-03 0.701182 0.621E-02 0.022063 0.162E-03 506.7849
19 -231.553734 0.905E-03 0.700678 0.589E-02 0.022059 0.153E-03 538.0661
20 -231.553547 0.879E-03 0.699331 0.575E-02 0.022032 0.148E-03 571.0194
21 -231.553230 0.895E-03 0.698045 0.561E-02 0.021960 0.159E-03 576.6298
22 -231.553369 0.864E-03 0.699185 0.547E-02 0.021974 0.152E-03 595.9310
23 -231.553051 0.885E-03 0.696770 0.577E-02 0.021934 0.151E-03 608.7137
24 -231.553086 0.849E-03 0.696795 0.551E-02 0.021946 0.145E-03 631.7542
25 -231.552778 0.872E-03 0.694314 0.585E-02 0.021912 0.143E-03 643.0519
26 -231.552541 0.871E-03 0.692564 0.589E-02 0.021881 0.141E-03 647.4714
27 -231.552497 0.839E-03 0.691933 0.570E-02 0.021885 0.136E-03 674.6356
28 -231.552669 0.826E-03 0.692914 0.558E-02 0.021916 0.134E-03 707.6536
29 -231.552538 0.808E-03 0.692270 0.542E-02 0.021890 0.132E-03 734.5517
30 -231.552457 0.782E-03 0.691553 0.525E-02 0.021883 0.128E-03 762.0868
31 -231.552552 0.762E-03 0.691973 0.509E-02 0.021906 0.126E-03 770.4698
32 -231.552549 0.738E-03 0.692025 0.493E-02 0.021906 0.122E-03 797.6922
33 -231.552414 0.728E-03 0.691403 0.482E-02 0.021879 0.121E-03 807.2603
34 -231.552583 0.727E-03 0.692163 0.474E-02 0.021914 0.122E-03 836.4259
35 -231.552663 0.711E-03 0.692296 0.461E-02 0.021940 0.121E-03 848.2452
36 -231.552566 0.698E-03 0.691833 0.450E-02 0.021920 0.120E-03 862.7680
37 -231.552671 0.692E-03 0.692414 0.446E-02 0.021941 0.119E-03 871.7955
38 -231.552646 0.674E-03 0.692125 0.435E-02 0.021941 0.115E-03 881.0338
39 -231.552683 0.657E-03 0.692518 0.425E-02 0.021941 0.112E-03 887.0698
40 -231.552661 0.641E-03 0.692339 0.415E-02 0.021940 0.109E-03 903.5086
41 -231.552664 0.625E-03 0.692187 0.405E-02 0.021945 0.107E-03 928.3293
42 -231.552662 0.612E-03 0.692591 0.399E-02 0.021931 0.104E-03 959.8207
43 -231.552694 0.598E-03 0.692606 0.390E-02 0.021941 0.103E-03 981.6523
44 -231.552693 0.585E-03 0.692530 0.381E-02 0.021943 0.100E-03 987.7491
45 -231.552620 0.576E-03 0.692052 0.375E-02 0.021932 0.985E-04 996.5860
46 -231.552732 0.575E-03 0.692305 0.369E-02 0.021964 0.101E-03 1000.5068
47 -231.552595 0.580E-03 0.691453 0.371E-02 0.021942 0.101E-03 1027.1435
48 -231.552527 0.571E-03 0.690915 0.367E-02 0.021935 0.994E-04 1035.4534
49 -231.552421 0.562E-03 0.690468 0.359E-02 0.021909 0.985E-04 1047.9339
50 -231.552398 0.551E-03 0.690166 0.353E-02 0.021911 0.966E-04 1068.6960
51 -231.552522 0.554E-03 0.691036 0.357E-02 0.021929 0.964E-04 1080.3816
52 -231.552413 0.554E-03 0.690482 0.354E-02 0.021908 0.969E-04 1091.5111
53 -231.552433 0.544E-03 0.690494 0.347E-02 0.021914 0.952E-04 1096.3289
54 -231.552591 0.556E-03 0.691690 0.361E-02 0.021934 0.956E-04 1108.7785
55 -231.552560 0.552E-03 0.691684 0.358E-02 0.021921 0.947E-04 1121.8726
56 -231.552675 0.554E-03 0.692354 0.358E-02 0.021941 0.951E-04 1124.3731
57 -231.552663 0.544E-03 0.692281 0.352E-02 0.021938 0.935E-04 1127.5700
58 -231.552659 0.535E-03 0.692226 0.346E-02 0.021938 0.919E-04 1141.4280
59 -231.552735 0.531E-03 0.692563 0.341E-02 0.021954 0.917E-04 1143.2540
60 -231.552671 0.526E-03 0.692147 0.338E-02 0.021943 0.908E-04 1156.7863
61 -231.552596 0.524E-03 0.691761 0.337E-02 0.021928 0.899E-04 1164.6711
62 -231.552722 0.530E-03 0.692480 0.340E-02 0.021951 0.913E-04 1170.3745
63 -231.552736 0.522E-03 0.692525 0.334E-02 0.021955 0.899E-04 1187.2430
64 -231.552595 0.533E-03 0.691615 0.341E-02 0.021933 0.911E-04 1193.8044
65 -231.552575 0.525E-03 0.691285 0.338E-02 0.021936 0.897E-04 1195.2080
67 -231.552543 0.510E-03 0.691034 0.328E-02 0.021932 0.872E-04 1206.9131
68 -231.552585 0.504E-03 0.691314 0.325E-02 0.021938 0.861E-04 1217.1462
69 -231.552555 0.498E-03 0.691238 0.320E-02 0.021931 0.851E-04 1230.0128
70 -231.552518 0.493E-03 0.690940 0.317E-02 0.021926 0.840E-04 1232.3025
71 -231.552486 0.487E-03 0.690844 0.312E-02 0.021918 0.832E-04 1254.5685
73 -231.552449 0.474E-03 0.690697 0.304E-02 0.021909 0.812E-04 1257.9503
74 -231.552404 0.470E-03 0.690450 0.301E-02 0.021900 0.806E-04 1281.2865
75 -231.552393 0.464E-03 0.690394 0.297E-02 0.021898 0.795E-04 1283.6334
76 -231.552449 0.461E-03 0.690774 0.296E-02 0.021907 0.790E-04 1290.9329
77 -231.552556 0.467E-03 0.691308 0.297E-02 0.021928 0.808E-04 1311.7596
78 -231.552573 0.462E-03 0.691494 0.294E-02 0.021929 0.798E-04 1322.0801
79 -231.552593 0.456E-03 0.691720 0.291E-02 0.021928 0.787E-04 1324.4667
80 -231.552690 0.464E-03 0.692187 0.292E-02 0.021948 0.799E-04 1342.3871
81 -231.552732 0.460E-03 0.692434 0.290E-02 0.021955 0.792E-04 1351.4693
82 -231.552733 0.454E-03 0.692409 0.286E-02 0.021956 0.782E-04 1361.2106
84 -231.552692 0.445E-03 0.692261 0.280E-02 0.021947 0.767E-04 1374.2180
85 -231.552734 0.442E-03 0.692566 0.278E-02 0.021952 0.760E-04 1378.1753
86 -231.552704 0.438E-03 0.692299 0.276E-02 0.021950 0.752E-04 1389.4925
87 -231.552776 0.439E-03 0.692594 0.275E-02 0.021966 0.762E-04 1399.1401
88 -231.552741 0.435E-03 0.692372 0.272E-02 0.021961 0.755E-04 1400.1738
89 -231.552688 0.436E-03 0.692196 0.274E-02 0.021946 0.754E-04 1410.4629
90 -231.552678 0.431E-03 0.692215 0.270E-02 0.021942 0.747E-04 1412.4745
91 -231.552656 0.427E-03 0.692090 0.268E-02 0.021938 0.740E-04 1434.2555
92 -231.552659 0.422E-03 0.692126 0.265E-02 0.021938 0.732E-04 1437.0699
93 -231.552709 0.421E-03 0.692316 0.263E-02 0.021950 0.734E-04 1444.7443
95 -231.552737 0.413E-03 0.692600 0.259E-02 0.021951 0.719E-04 1452.9046
96 -231.552788 0.412E-03 0.692979 0.259E-02 0.021958 0.715E-04 1465.3794
97 -231.552745 0.418E-03 0.692819 0.261E-02 0.021947 0.724E-04 1473.6027
98 -231.552765 0.414E-03 0.692951 0.258E-02 0.021950 0.718E-04 1476.5865
99 -231.552735 0.411E-03 0.692788 0.256E-02 0.021944 0.712E-04 1480.0641
100 -231.552792 0.410E-03 0.693113 0.256E-02 0.021955 0.713E-04 1482.7271
101 -231.552799 0.406E-03 0.693166 0.253E-02 0.021956 0.706E-04 1486.8826
102 -231.552785 0.403E-03 0.693095 0.251E-02 0.021953 0.699E-04 1488.9336
103 -231.552761 0.399E-03 0.692919 0.249E-02 0.021950 0.693E-04 1502.8166
104 -231.552762 0.396E-03 0.692958 0.247E-02 0.021949 0.687E-04 1522.2854
105 -231.552758 0.392E-03 0.692984 0.244E-02 0.021947 0.680E-04 1532.6605
106 -231.552755 0.388E-03 0.692942 0.242E-02 0.021947 0.674E-04 1536.2310
107 -231.552703 0.388E-03 0.692655 0.241E-02 0.021938 0.674E-04 1540.4287
109 -231.552673 0.379E-03 0.692620 0.235E-02 0.021928 0.664E-04 1546.0943
110 -231.552650 0.377E-03 0.692546 0.233E-02 0.021922 0.660E-04 1555.4814
111 -231.552726 0.381E-03 0.692943 0.235E-02 0.021937 0.672E-04 1559.5420
112 -231.552776 0.381E-03 0.693197 0.234E-02 0.021948 0.675E-04 1566.6208
113 -231.552737 0.379E-03 0.692892 0.234E-02 0.021943 0.670E-04 1572.3235
114 -231.552753 0.376E-03 0.692944 0.232E-02 0.021948 0.666E-04 1579.1566
115 -231.552758 0.373E-03 0.692950 0.230E-02 0.021949 0.660E-04 1590.5079
118 -231.552851 0.376E-03 0.693549 0.231E-02 0.021964 0.664E-04 1595.3507
119 -231.552892 0.375E-03 0.693753 0.230E-02 0.021973 0.664E-04 1597.0758
120 -231.552884 0.372E-03 0.693740 0.229E-02 0.021970 0.659E-04 1610.4244
121 -231.552907 0.372E-03 0.694015 0.229E-02 0.021970 0.659E-04 1613.2130
122 -231.552873 0.370E-03 0.693798 0.228E-02 0.021964 0.656E-04 1622.0863
123 -231.552889 0.368E-03 0.693820 0.226E-02 0.021969 0.652E-04 1636.3348
124 -231.552861 0.366E-03 0.693630 0.225E-02 0.021965 0.648E-04 1650.0425
125 -231.552879 0.363E-03 0.693686 0.223E-02 0.021970 0.645E-04 1658.1494
126 -231.552890 0.360E-03 0.693782 0.222E-02 0.021970 0.640E-04 1668.0951
127 -231.552900 0.358E-03 0.693832 0.220E-02 0.021972 0.635E-04 1674.7279
128 -231.552879 0.356E-03 0.693688 0.219E-02 0.021969 0.631E-04 1681.4646
129 -231.552895 0.353E-03 0.693826 0.217E-02 0.021971 0.626E-04 1684.9146
130 -231.552904 0.351E-03 0.693853 0.216E-02 0.021973 0.622E-04 1688.8998
131 -231.552877 0.349E-03 0.693748 0.214E-02 0.021967 0.620E-04 1698.8861
132 -231.552885 0.348E-03 0.693717 0.213E-02 0.021971 0.619E-04 1708.0207
134 -231.552954 0.346E-03 0.694085 0.211E-02 0.021985 0.617E-04 1712.9097
135 -231.552925 0.345E-03 0.693932 0.210E-02 0.021979 0.615E-04 1721.1042
136 -231.552947 0.343E-03 0.694136 0.210E-02 0.021981 0.611E-04 1724.9918
137 -231.552906 0.343E-03 0.693897 0.210E-02 0.021974 0.610E-04 1737.3378
138 -231.552882 0.341E-03 0.693822 0.208E-02 0.021968 0.609E-04 1744.4098
139 -231.552890 0.339E-03 0.693879 0.207E-02 0.021969 0.605E-04 1748.3062
140 -231.552897 0.336E-03 0.693944 0.205E-02 0.021970 0.600E-04 1753.0037
141 -231.552951 0.336E-03 0.694122 0.204E-02 0.021984 0.606E-04 1756.8956
142 -231.552981 0.335E-03 0.694309 0.203E-02 0.021989 0.603E-04 1762.1658
143 -231.552987 0.333E-03 0.694389 0.202E-02 0.021989 0.599E-04 1774.1327
144 -231.552958 0.332E-03 0.694224 0.201E-02 0.021984 0.597E-04 1777.0407
145 -231.552962 0.330E-03 0.694136 0.200E-02 0.021988 0.595E-04 1778.7801
146 -231.552930 0.329E-03 0.693978 0.199E-02 0.021981 0.594E-04 1789.7445
147 -231.552923 0.327E-03 0.693988 0.198E-02 0.021979 0.590E-04 1793.2317
148 -231.552935 0.325E-03 0.693990 0.196E-02 0.021983 0.588E-04 1799.8884
149 -231.552924 0.323E-03 0.693940 0.195E-02 0.021980 0.584E-04 1803.3632
150 -231.552852 0.322E-03 0.693525 0.194E-02 0.021967 0.582E-04 1807.7732
151 -231.552830 0.321E-03 0.693428 0.193E-02 0.021963 0.580E-04 1813.0874
152 -231.552829 0.319E-03 0.693436 0.192E-02 0.021962 0.576E-04 1823.1369
153 -231.552783 0.320E-03 0.693161 0.193E-02 0.021954 0.578E-04 1830.7861
154 -231.552777 0.318E-03 0.693141 0.191E-02 0.021953 0.575E-04 1838.9377
155 -231.552756 0.316E-03 0.692988 0.191E-02 0.021950 0.572E-04 1848.3505
156 -231.552723 0.316E-03 0.692738 0.191E-02 0.021946 0.570E-04 1851.4931
157 -231.552732 0.314E-03 0.692845 0.190E-02 0.021946 0.566E-04 1858.8030
158 -231.552739 0.312E-03 0.692953 0.189E-02 0.021946 0.562E-04 1862.7361
159 -231.552699 0.313E-03 0.692777 0.189E-02 0.021937 0.565E-04 1865.8698
160 -231.552699 0.312E-03 0.692789 0.188E-02 0.021937 0.562E-04 1878.3662
162 -231.552674 0.310E-03 0.692598 0.187E-02 0.021934 0.557E-04 1879.4803
163 -231.552648 0.309E-03 0.692386 0.187E-02 0.021931 0.555E-04 1888.8327
164 -231.552616 0.309E-03 0.692206 0.187E-02 0.021925 0.554E-04 1890.9482
165 -231.552594 0.308E-03 0.692082 0.186E-02 0.021921 0.552E-04 1896.2820
166 -231.552601 0.306E-03 0.692170 0.185E-02 0.021921 0.549E-04 1901.0380
167 -231.552616 0.304E-03 0.692261 0.184E-02 0.021924 0.548E-04 1905.9045
168 -231.552615 0.302E-03 0.692234 0.183E-02 0.021924 0.544E-04 1909.0697
169 -231.552632 0.301E-03 0.692318 0.182E-02 0.021928 0.542E-04 1915.4897
170 -231.552659 0.301E-03 0.692433 0.181E-02 0.021934 0.542E-04 1926.0625
171 -231.552635 0.300E-03 0.692277 0.181E-02 0.021930 0.541E-04 1930.3116
172 -231.552605 0.300E-03 0.692067 0.181E-02 0.021926 0.539E-04 1935.6926
173 -231.552592 0.298E-03 0.692052 0.180E-02 0.021922 0.537E-04 1938.8852
174 -231.552604 0.297E-03 0.692107 0.179E-02 0.021924 0.535E-04 1944.9557
175 -231.552589 0.295E-03 0.692024 0.178E-02 0.021921 0.532E-04 1951.0985
176 -231.552567 0.294E-03 0.691918 0.177E-02 0.021917 0.531E-04 1959.8024
178 -231.552576 0.290E-03 0.691886 0.175E-02 0.021922 0.521E-04 1962.3320
179 -231.552553 0.289E-03 0.691751 0.175E-02 0.021918 0.520E-04 1964.7388
180 -231.552518 0.289E-03 0.691547 0.175E-02 0.021911 0.521E-04 1966.9206
182 -231.552570 0.289E-03 0.691775 0.174E-02 0.021923 0.522E-04 1974.9961
185 -231.552605 0.287E-03 0.691935 0.173E-02 0.021930 0.519E-04 1980.6144
186 -231.552628 0.286E-03 0.692066 0.172E-02 0.021934 0.518E-04 1981.6786
188 -231.552560 0.278E-03 0.691675 0.168E-02 0.021923 0.505E-04 1986.4829
189 -231.552601 0.280E-03 0.691932 0.169E-02 0.021929 0.506E-04 1992.1288
190 -231.552662 0.285E-03 0.692262 0.171E-02 0.021941 0.517E-04 1995.3481
191 -231.552663 0.284E-03 0.692291 0.170E-02 0.021940 0.515E-04 1999.0617
192 -231.552691 0.284E-03 0.692505 0.171E-02 0.021944 0.513E-04 2004.9442
193 -231.552692 0.282E-03 0.692510 0.170E-02 0.021944 0.510E-04 2009.2250
194 -231.552714 0.282E-03 0.692583 0.169E-02 0.021949 0.511E-04 2010.7863
195 -231.552737 0.281E-03 0.692673 0.169E-02 0.021955 0.511E-04 2013.8940
196 -231.552758 0.280E-03 0.692832 0.168E-02 0.021958 0.507E-04 2016.8339
197 -231.552784 0.280E-03 0.692999 0.168E-02 0.021962 0.506E-04 2023.5705
198 -231.552798 0.279E-03 0.693137 0.168E-02 0.021962 0.504E-04 2024.9792
201 -231.552819 0.275E-03 0.693265 0.166E-02 0.021966 0.497E-04 2029.9354
202 -231.552835 0.274E-03 0.693377 0.165E-02 0.021969 0.495E-04 2031.2392
203 -231.552851 0.273E-03 0.693479 0.165E-02 0.021971 0.493E-04 2034.5638
204 -231.552841 0.272E-03 0.693422 0.164E-02 0.021969 0.491E-04 2039.5222
206 -231.552848 0.270E-03 0.693498 0.163E-02 0.021970 0.487E-04 2041.2296
207 -231.552854 0.268E-03 0.693554 0.162E-02 0.021970 0.484E-04 2046.3035
210 -231.552786 0.267E-03 0.693091 0.162E-02 0.021961 0.481E-04 2048.7217
212 -231.552756 0.266E-03 0.692935 0.161E-02 0.021954 0.478E-04 2051.1272
213 -231.552756 0.265E-03 0.692921 0.160E-02 0.021955 0.476E-04 2060.4319
215 -231.552768 0.265E-03 0.693040 0.161E-02 0.021956 0.474E-04 2061.9730
216 -231.552801 0.265E-03 0.693242 0.161E-02 0.021961 0.475E-04 2066.8382
217 -231.552828 0.266E-03 0.693386 0.161E-02 0.021966 0.475E-04 2069.9045
218 -231.552843 0.265E-03 0.693443 0.160E-02 0.021970 0.475E-04 2075.1213
220 -231.552860 0.263E-03 0.693576 0.159E-02 0.021972 0.471E-04 2078.8112
221 -231.552851 0.262E-03 0.693518 0.159E-02 0.021971 0.469E-04 2080.8570
222 -231.552823 0.262E-03 0.693333 0.159E-02 0.021966 0.469E-04 2086.2900
223 -231.552821 0.261E-03 0.693264 0.159E-02 0.021968 0.467E-04 2087.3996
224 -231.552809 0.260E-03 0.693216 0.158E-02 0.021965 0.465E-04 2092.7840
227 -231.552827 0.260E-03 0.693411 0.158E-02 0.021964 0.464E-04 2099.9129
228 -231.552846 0.260E-03 0.693520 0.158E-02 0.021968 0.463E-04 2101.2022
229 -231.552835 0.259E-03 0.693491 0.157E-02 0.021965 0.462E-04 2106.8650
230 -231.552821 0.258E-03 0.693413 0.156E-02 0.021962 0.461E-04 2112.1064
232 -231.552780 0.258E-03 0.693167 0.156E-02 0.021955 0.460E-04 2115.7635
234 -231.552799 0.256E-03 0.693260 0.155E-02 0.021959 0.457E-04 2121.0807
235 -231.552805 0.255E-03 0.693330 0.154E-02 0.021959 0.456E-04 2126.1545
236 -231.552803 0.254E-03 0.693307 0.154E-02 0.021959 0.454E-04 2127.8895
239 -231.552787 0.248E-03 0.693111 0.149E-02 0.021959 0.444E-04 2130.5800
241 -231.552780 0.246E-03 0.693080 0.148E-02 0.021958 0.441E-04 2133.1637
242 -231.552782 0.245E-03 0.693114 0.148E-02 0.021957 0.439E-04 2138.8279
243 -231.552772 0.244E-03 0.693095 0.147E-02 0.021955 0.438E-04 2143.0550
244 -231.552797 0.244E-03 0.693247 0.147E-02 0.021959 0.438E-04 2145.9076
247 -231.552792 0.242E-03 0.693252 0.146E-02 0.021957 0.434E-04 2148.2006
248 -231.552763 0.243E-03 0.693054 0.147E-02 0.021953 0.435E-04 2154.9245
251 -231.552770 0.241E-03 0.693064 0.146E-02 0.021955 0.431E-04 2156.3499
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.195492907272302E-002
-------
.. >>>>> [ RES MEM : 5.838390 GB ] [ VIRT MEM : 16.853752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3409.625209 s ] [ CPU TIME: 417254.233158 s ] <<<<< ..
* Number of generators 2621431
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.838390 GB ] [ VIRT MEM : 16.853752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3409.674032 s ] [ CPU TIME: 417259.227419 s ] <<<<< ..
* Number of selectors 2621431
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8570540333513798
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.43182313
# PT2 -0.12094717 0.00024074
# rPT2 -0.11834883 0.00023557
#
# E+PT2 -231.55277030 0.00024074
# E+rPT2 -231.55017196 0.00023557
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 5.457194337907563E-003
E = -231.431823130220
Variance = 0.693064292210609 +/- 1.455889765028582E-003
PT norm = 0.148171957781231 +/- 1.455280388303351E-004
PT2 = -0.120947167973864 +/- 2.407407424490911E-004
rPT2 = -0.118348827852522 +/- 2.355688451618201E-004
E+PT2 = -231.552770298194 +/- 2.407407424490911E-004
E+rPT2 = -231.550171958072 +/- 2.355688451618201E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.310963937616
Vee = 278.777191043013
Vecp = 0.000000000000000E+000
T = 231.222131299389
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1259 -231.59068246
-0.1337 -231.59219296
-0.1442 -231.58751453
-0.1611 -231.58316160
-0.1901 -231.58140208
-0.2347 -231.57780299
-0.2888 -231.57635659
=========== ===================
* Number of unique alpha determinants 314331
* Number of unique beta determinants 314407
.. >>>>> [ RES MEM : 5.283680 GB ] [ VIRT MEM : 17.081200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3429.820387 s ] [ CPU TIME: 419441.071087 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) 8.994195163249969
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.4318231302 0.005457 0.222E-02
1 -231.4418354299 0.006043 0.205E-03
2 -231.4420462784 0.006104 0.108E-04
3 -231.4420792893 0.006223 0.195E-05
4 -231.4420840227 0.006262 0.287E-06
5 -231.4420848186 0.006263 0.508E-07
6 -231.4420849573 0.006261 0.895E-08
7 -231.4420849825 0.006261 0.153E-08
8 -231.4420849871 0.006260 0.281E-09
9 -231.4420849879 0.006260 0.445E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.677517 GB ] [ VIRT MEM : 24.292831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3565.231787 s ] [ CPU TIME: 433961.562195 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.443096 GB ] [ VIRT MEM : 17.245941 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3565.691886 s ] [ CPU TIME: 433977.368677 s ] <<<<< ..
* Energy of state 1 -231.4420849879496
* S^2 of state 1 0.6260118962988040E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.999500 GB ] [ VIRT MEM : 16.773243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3594.249705 s ] [ CPU TIME: 434361.803184 s ] <<<<< ..
* Number of generators 5242869
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.210209 GB ] [ VIRT MEM : 17.004410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3595.809402 s ] [ CPU TIME: 434496.894207 s ] <<<<< ..
* Number of selectors 5242869
* pt2_n_tasks_max 525
* PT2 Energy denominator -231.4420849879496
.. >>>>> [ RES MEM : 5.989765 GB ] [ VIRT MEM : 17.840363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3597.894311 s ] [ CPU TIME: 434751.640752 s ] <<<<< ..
* Number of generators 5242869
* Number of comb teeth 100
.. >>>>> [ RES MEM : 6.028786 GB ] [ VIRT MEM : 17.883335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3597.973849 s ] [ CPU TIME: 434756.157722 s ] <<<<< ..
* Number of selectors 5242869
* pt2_n_tasks_max 525
* Number of tasks 6328941
* Number of fragmented tasks 28939
* Number of threads for PT2 128
* Memory (Gb) 73.36915623258800
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.554839 0.331E-02 0.657419 0.149E-01 0.020102 0.725E-03 402.7172
4 -231.553570 0.262E-02 0.651315 0.120E-01 0.019838 0.566E-03 507.0913
5 -231.554592 0.232E-02 0.658173 0.122E-01 0.019999 0.468E-03 611.9508
6 -231.554788 0.188E-02 0.660920 0.102E-01 0.019987 0.377E-03 712.8365
7 -231.553976 0.178E-02 0.655553 0.102E-01 0.019854 0.340E-03 805.9224
8 -231.554567 0.165E-02 0.660378 0.101E-01 0.019916 0.300E-03 907.2382
9 -231.554400 0.146E-02 0.658934 0.899E-02 0.019897 0.264E-03 1009.6664
10 -231.554179 0.132E-02 0.657483 0.815E-02 0.019870 0.237E-03 1046.1097
11 -231.554206 0.119E-02 0.656586 0.740E-02 0.019901 0.217E-03 1075.0175
12 -231.554008 0.110E-02 0.655146 0.690E-02 0.019875 0.200E-03 1172.6334
13 -231.553922 0.102E-02 0.654075 0.643E-02 0.019871 0.183E-03 1221.4846
14 -231.554075 0.953E-03 0.654147 0.594E-02 0.019919 0.176E-03 1310.5807
15 -231.554109 0.887E-03 0.654740 0.556E-02 0.019915 0.164E-03 1379.2206
16 -231.554598 0.966E-03 0.657217 0.588E-02 0.020011 0.178E-03 1390.5447
17 -231.554936 0.969E-03 0.659473 0.597E-02 0.020065 0.176E-03 1433.7377
18 -231.555056 0.921E-03 0.659978 0.565E-02 0.020088 0.167E-03 1512.8964
19 -231.554594 0.988E-03 0.657168 0.605E-02 0.020008 0.178E-03 1601.9185
20 -231.554419 0.950E-03 0.656391 0.576E-02 0.019973 0.171E-03 1702.8593
21 -231.554343 0.906E-03 0.656161 0.548E-02 0.019951 0.164E-03 1705.3847
22 -231.554410 0.866E-03 0.656484 0.524E-02 0.019967 0.157E-03 1756.6459
23 -231.553945 0.951E-03 0.653703 0.574E-02 0.019887 0.171E-03 1786.2307
24 -231.554410 0.102E-02 0.656690 0.627E-02 0.019959 0.179E-03 1846.9855
25 -231.554316 0.987E-03 0.656331 0.602E-02 0.019936 0.173E-03 1879.3818
26 -231.554390 0.953E-03 0.656599 0.581E-02 0.019955 0.167E-03 1894.3343
27 -231.554248 0.928E-03 0.655757 0.565E-02 0.019930 0.162E-03 1978.1763
28 -231.554406 0.908E-03 0.656408 0.549E-02 0.019965 0.160E-03 2065.1006
29 -231.554331 0.879E-03 0.656066 0.530E-02 0.019950 0.155E-03 2145.4745
30 -231.554279 0.850E-03 0.655623 0.514E-02 0.019944 0.150E-03 2228.0865
31 -231.554294 0.825E-03 0.655607 0.500E-02 0.019950 0.145E-03 2244.3377
32 -231.554602 0.856E-03 0.657413 0.517E-02 0.020002 0.150E-03 2317.5137
33 -231.554972 0.910E-03 0.659121 0.530E-02 0.020079 0.164E-03 2356.3025
34 -231.555090 0.894E-03 0.659879 0.523E-02 0.020098 0.161E-03 2434.9204
35 -231.555224 0.878E-03 0.660559 0.512E-02 0.020124 0.158E-03 2463.8211
36 -231.555192 0.854E-03 0.660326 0.498E-02 0.020119 0.154E-03 2504.7219
37 -231.555274 0.834E-03 0.660871 0.488E-02 0.020133 0.150E-03 2532.8961
38 -231.555315 0.813E-03 0.661220 0.476E-02 0.020137 0.146E-03 2539.5785
39 -231.555193 0.808E-03 0.660683 0.472E-02 0.020108 0.146E-03 2571.9637
40 -231.555273 0.791E-03 0.660997 0.461E-02 0.020129 0.143E-03 2592.3417
41 -231.555303 0.772E-03 0.660821 0.450E-02 0.020144 0.141E-03 2660.0281
42 -231.555316 0.757E-03 0.661011 0.443E-02 0.020144 0.138E-03 2725.0863
43 -231.555294 0.740E-03 0.660941 0.433E-02 0.020138 0.135E-03 2801.2402
44 -231.555283 0.723E-03 0.660742 0.423E-02 0.020139 0.132E-03 2809.7303
45 -231.555235 0.708E-03 0.660461 0.415E-02 0.020130 0.129E-03 2851.1925
46 -231.555082 0.709E-03 0.659540 0.416E-02 0.020104 0.129E-03 2857.4627
47 -231.555302 0.721E-03 0.661056 0.426E-02 0.020134 0.129E-03 2930.9747
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264 -231.554454 0.251E-03 0.656424 0.149E-02 0.019975 0.451E-04 6019.3304
266 -231.554442 0.249E-03 0.656367 0.148E-02 0.019972 0.448E-04 6027.1692
267 -231.554435 0.248E-03 0.656348 0.147E-02 0.019970 0.447E-04 6041.7991
269 -231.554438 0.246E-03 0.656382 0.146E-02 0.019970 0.444E-04 6048.5059
270 -231.554419 0.246E-03 0.656283 0.146E-02 0.019967 0.444E-04 6056.1962
271 -231.554442 0.246E-03 0.656371 0.146E-02 0.019972 0.445E-04 6067.3379
272 -231.554442 0.245E-03 0.656394 0.145E-02 0.019971 0.444E-04 6078.7551
275 -231.554451 0.243E-03 0.656445 0.144E-02 0.019973 0.439E-04 6085.8061
276 -231.554437 0.242E-03 0.656359 0.144E-02 0.019971 0.438E-04 6099.5689
277 -231.554432 0.242E-03 0.656344 0.143E-02 0.019969 0.437E-04 6107.2008
279 -231.554454 0.240E-03 0.656508 0.143E-02 0.019972 0.434E-04 6115.4808
280 -231.554440 0.240E-03 0.656419 0.142E-02 0.019970 0.433E-04 6122.9769
281 -231.554457 0.240E-03 0.656545 0.142E-02 0.019972 0.432E-04 6130.1714
282 -231.554447 0.239E-03 0.656470 0.142E-02 0.019971 0.431E-04 6139.2984
283 -231.554449 0.237E-03 0.656449 0.141E-02 0.019973 0.428E-04 6141.4511
284 -231.554439 0.236E-03 0.656381 0.140E-02 0.019971 0.427E-04 6148.2870
285 -231.554443 0.235E-03 0.656382 0.140E-02 0.019973 0.425E-04 6152.2450
286 -231.554449 0.235E-03 0.656421 0.139E-02 0.019974 0.424E-04 6156.1887
287 -231.554431 0.235E-03 0.656344 0.139E-02 0.019970 0.424E-04 6159.8383
288 -231.554419 0.234E-03 0.656245 0.139E-02 0.019968 0.423E-04 6175.2178
289 -231.554407 0.234E-03 0.656181 0.139E-02 0.019966 0.422E-04 6177.3719
290 -231.554408 0.233E-03 0.656179 0.138E-02 0.019966 0.421E-04 6189.5090
292 -231.554431 0.232E-03 0.656365 0.138E-02 0.019969 0.419E-04 6198.5054
293 -231.554441 0.232E-03 0.656455 0.138E-02 0.019970 0.418E-04 6210.3102
294 -231.554434 0.231E-03 0.656413 0.137E-02 0.019969 0.417E-04 6218.9214
296 -231.554447 0.230E-03 0.656495 0.137E-02 0.019971 0.415E-04 6228.3525
297 -231.554447 0.229E-03 0.656507 0.136E-02 0.019971 0.413E-04 6237.4154
298 -231.554450 0.228E-03 0.656539 0.136E-02 0.019971 0.412E-04 6244.8723
299 -231.554452 0.227E-03 0.656579 0.135E-02 0.019970 0.410E-04 6248.0096
300 -231.554448 0.227E-03 0.656549 0.135E-02 0.019970 0.409E-04 6257.3621
302 -231.554440 0.226E-03 0.656517 0.134E-02 0.019968 0.407E-04 6270.7552
303 -231.554409 0.226E-03 0.656318 0.134E-02 0.019963 0.406E-04 6274.4617
304 -231.554398 0.225E-03 0.656251 0.134E-02 0.019961 0.405E-04 6280.9333
306 -231.554390 0.225E-03 0.656215 0.134E-02 0.019960 0.404E-04 6294.6603
307 -231.554398 0.224E-03 0.656305 0.134E-02 0.019960 0.403E-04 6303.1306
308 -231.554381 0.224E-03 0.656194 0.134E-02 0.019957 0.402E-04 6313.5392
310 -231.554366 0.223E-03 0.656144 0.133E-02 0.019954 0.400E-04 6318.6983
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.995356541697095E-002
-------
.. >>>>> [ RES MEM : 7.340321 GB ] [ VIRT MEM : 18.578224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9939.482613 s ] [ CPU TIME: 1242311.865748 s ] <<<<< ..
* Number of generators 5242869
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.418232 GB ] [ VIRT MEM : 18.664169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9939.611710 s ] [ CPU TIME: 1242311.994724 s ] <<<<< ..
* Number of selectors 5242869
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8673557126454552
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.44208499
# PT2 -0.11228137 0.00022273
# rPT2 -0.11008479 0.00021838
#
# E+PT2 -231.55436636 0.00022273
# E+rPT2 -231.55216978 0.00021838
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 6.260118962988040E-003
E = -231.442084987950
Variance = 0.656144086782027 +/- 1.329984680478716E-003
PT norm = 0.141257089793649 +/- 1.417427488503043E-004
PT2 = -0.112281372449637 +/- 2.227348929164643E-004
rPT2 = -0.110084788422437 +/- 2.183774835135825E-004
E+PT2 = -231.554366360399 +/- 2.227348929164643E-004
E+rPT2 = -231.552169776372 +/- 2.183774835135825E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.321228182952
Vee = 278.755846391318
Vecp = 0.000000000000000E+000
T = 231.243478338691
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1183 -231.57878260
-0.1259 -231.58408563
-0.1337 -231.58737434
-0.1442 -231.58610836
-0.1611 -231.58344049
-0.1901 -231.58188169
-0.2347 -231.57857380
=========== ===================
* Number of unique alpha determinants 508822
* Number of unique beta determinants 509215
.. >>>>> [ RES MEM : 8.071507 GB ] [ VIRT MEM : 20.420982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10006.219905 s ] [ CPU TIME: 1249438.126510 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) 17.36047950387001
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.4420849879 0.006260 0.226E-02
1 -231.4526676831 0.006668 0.238E-03
2 -231.4528904067 0.006734 0.101E-04
3 -231.4529222680 0.006847 0.139E-05
4 -231.4529261318 0.006881 0.211E-06
5 -231.4529266975 0.006877 0.281E-07
6 -231.4529267786 0.006873 0.485E-08
7 -231.4529267921 0.006871 0.731E-09
8 -231.4529267943 0.006870 0.115E-09
9 -231.4529267946 0.006870 0.201E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.411541 GB ] [ VIRT MEM : 34.357418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10455.563693 s ] [ CPU TIME: 1298694.565810 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.864609 GB ] [ VIRT MEM : 20.177711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10456.458584 s ] [ CPU TIME: 1298700.129343 s ] <<<<< ..
* Energy of state 1 -231.4529267946070
* S^2 of state 1 0.6869832520645425E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 7.854397 GB ] [ VIRT MEM : 20.177711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10515.991729 s ] [ CPU TIME: 1299243.413523 s ] <<<<< ..
* Number of generators 10485753
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.508732 GB ] [ VIRT MEM : 19.005505 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10519.495993 s ] [ CPU TIME: 1299483.844570 s ] <<<<< ..
* Number of selectors 10485753
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.4529267946070
.. >>>>> [ RES MEM : 9.163773 GB ] [ VIRT MEM : 20.786774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10524.630096 s ] [ CPU TIME: 1300011.007003 s ] <<<<< ..
* Number of generators 10485753
* Number of comb teeth 100
.. >>>>> [ RES MEM : 9.163773 GB ] [ VIRT MEM : 20.786774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10524.856012 s ] [ CPU TIME: 1300011.232801 s ] <<<<< ..
* Number of selectors 10485753
* pt2_n_tasks_max 870
* Number of tasks 12081863
* Number of fragmented tasks 29311
* Number of threads for PT2 128
* Memory (Gb) 73.96371563639492
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.557720 0.220E-02 0.619555 0.112E-01 0.018375 0.432E-03 789.0348
4 -231.557491 0.150E-02 0.618897 0.753E-02 0.018313 0.297E-03 998.0142
5 -231.558299 0.142E-02 0.625619 0.926E-02 0.018400 0.239E-03 1205.5787
6 -231.557344 0.152E-02 0.620579 0.916E-02 0.018223 0.268E-03 1412.6731
7 -231.556096 0.180E-02 0.613092 0.108E-01 0.018012 0.309E-03 1594.9370
8 -231.555581 0.164E-02 0.609756 0.995E-02 0.017930 0.279E-03 1792.8154
9 -231.557224 0.222E-02 0.619405 0.133E-01 0.018219 0.386E-03 1996.8076
10 -231.557349 0.199E-02 0.620001 0.118E-01 0.018246 0.345E-03 2079.5800
11 -231.557280 0.179E-02 0.620297 0.107E-01 0.018220 0.312E-03 2144.0719
12 -231.557603 0.166E-02 0.623491 0.103E-01 0.018237 0.285E-03 2323.8033
13 -231.557884 0.155E-02 0.625036 0.954E-02 0.018283 0.266E-03 2441.0642
14 -231.558128 0.146E-02 0.626684 0.898E-02 0.018317 0.248E-03 2592.5206
15 -231.558564 0.142E-02 0.629515 0.881E-02 0.018386 0.242E-03 2748.2806
16 -231.558435 0.134E-02 0.628478 0.830E-02 0.018371 0.226E-03 2764.7480
17 -231.558293 0.126E-02 0.627966 0.780E-02 0.018334 0.216E-03 2825.9367
18 -231.558407 0.119E-02 0.628677 0.738E-02 0.018352 0.204E-03 2966.3147
19 -231.558288 0.114E-02 0.627970 0.703E-02 0.018332 0.194E-03 3154.0684
20 -231.558722 0.116E-02 0.629765 0.691E-02 0.018432 0.210E-03 3323.6317
21 -231.558574 0.112E-02 0.629144 0.660E-02 0.018403 0.202E-03 3368.3579
22 -231.558363 0.108E-02 0.627977 0.639E-02 0.018364 0.195E-03 3468.0461
23 -231.558523 0.105E-02 0.629192 0.623E-02 0.018386 0.187E-03 3537.0725
24 -231.558522 0.100E-02 0.629185 0.596E-02 0.018386 0.179E-03 3622.2964
25 -231.558548 0.960E-03 0.629283 0.572E-02 0.018391 0.172E-03 3698.5973
26 -231.558575 0.922E-03 0.629565 0.550E-02 0.018391 0.165E-03 3731.2826
27 -231.558795 0.915E-03 0.631061 0.548E-02 0.018425 0.163E-03 3897.7414
28 -231.558757 0.882E-03 0.631121 0.528E-02 0.018408 0.158E-03 4063.6705
29 -231.558560 0.874E-03 0.629891 0.524E-02 0.018375 0.156E-03 4217.7804
30 -231.558600 0.845E-03 0.630132 0.507E-02 0.018384 0.151E-03 4369.4663
31 -231.558484 0.825E-03 0.629600 0.493E-02 0.018359 0.148E-03 4411.9046
32 -231.558212 0.842E-03 0.627930 0.503E-02 0.018312 0.151E-03 4570.1441
33 -231.558203 0.816E-03 0.628003 0.487E-02 0.018307 0.146E-03 4633.8982
34 -231.558133 0.794E-03 0.627678 0.474E-02 0.018293 0.143E-03 4794.1018
35 -231.558430 0.827E-03 0.629665 0.502E-02 0.018337 0.145E-03 4850.0024
36 -231.558290 0.816E-03 0.628951 0.493E-02 0.018308 0.144E-03 4919.8205
37 -231.558064 0.822E-03 0.627608 0.497E-02 0.018271 0.144E-03 4959.6030
38 -231.557952 0.808E-03 0.626855 0.489E-02 0.018252 0.142E-03 5008.9553
39 -231.557859 0.792E-03 0.626188 0.481E-02 0.018238 0.139E-03 5091.3898
40 -231.557625 0.807E-03 0.624877 0.487E-02 0.018196 0.142E-03 5173.8668
41 -231.557614 0.787E-03 0.624856 0.475E-02 0.018191 0.138E-03 5310.5742
42 -231.557613 0.768E-03 0.624715 0.464E-02 0.018194 0.135E-03 5428.8706
43 -231.557592 0.750E-03 0.624674 0.453E-02 0.018188 0.131E-03 5577.7988
44 -231.557531 0.735E-03 0.624356 0.444E-02 0.018176 0.129E-03 5602.9161
45 -231.557614 0.724E-03 0.624842 0.437E-02 0.018191 0.127E-03 5663.9392
46 -231.557727 0.715E-03 0.625706 0.436E-02 0.018204 0.124E-03 5683.9417
47 -231.557658 0.703E-03 0.625276 0.429E-02 0.018194 0.122E-03 5825.0949
48 -231.557698 0.689E-03 0.625583 0.421E-02 0.018198 0.120E-03 5869.1825
49 -231.557562 0.689E-03 0.624904 0.418E-02 0.018171 0.120E-03 5936.8492
50 -231.557535 0.675E-03 0.624800 0.409E-02 0.018165 0.118E-03 6041.0808
51 -231.557664 0.674E-03 0.625490 0.407E-02 0.018189 0.118E-03 6085.6107
52 -231.557682 0.658E-03 0.625704 0.397E-02 0.018190 0.116E-03 6151.0809
53 -231.557757 0.650E-03 0.626066 0.391E-02 0.018204 0.114E-03 6168.4686
54 -231.557797 0.639E-03 0.626295 0.385E-02 0.018212 0.113E-03 6259.7270
55 -231.557860 0.630E-03 0.626608 0.379E-02 0.018224 0.111E-03 6288.3455
56 -231.557695 0.641E-03 0.625560 0.385E-02 0.018197 0.113E-03 6303.7737
57 -231.557772 0.634E-03 0.626039 0.381E-02 0.018210 0.112E-03 6315.3951
58 -231.557714 0.626E-03 0.625828 0.375E-02 0.018196 0.110E-03 6411.8893
59 -231.557801 0.621E-03 0.626249 0.371E-02 0.018213 0.110E-03 6419.9255
60 -231.557791 0.611E-03 0.626282 0.365E-02 0.018208 0.108E-03 6458.1772
61 -231.557691 0.610E-03 0.625583 0.366E-02 0.018194 0.107E-03 6509.8825
62 -231.557619 0.604E-03 0.625138 0.363E-02 0.018183 0.106E-03 6552.3001
63 -231.557576 0.596E-03 0.624970 0.357E-02 0.018173 0.105E-03 6638.2829
64 -231.557654 0.592E-03 0.625466 0.355E-02 0.018186 0.104E-03 6655.3582
65 -231.557563 0.590E-03 0.624925 0.354E-02 0.018170 0.104E-03 6678.2770
66 -231.557435 0.595E-03 0.624191 0.356E-02 0.018148 0.105E-03 6682.4265
67 -231.557318 0.597E-03 0.623511 0.357E-02 0.018128 0.105E-03 6718.4487
68 -231.557257 0.592E-03 0.623100 0.355E-02 0.018119 0.104E-03 6762.0975
69 -231.557276 0.583E-03 0.623189 0.349E-02 0.018123 0.102E-03 6818.0423
70 -231.557372 0.584E-03 0.623769 0.350E-02 0.018138 0.102E-03 6835.1006
71 -231.557413 0.577E-03 0.623874 0.345E-02 0.018150 0.101E-03 6920.4856
72 -231.557323 0.576E-03 0.623383 0.344E-02 0.018132 0.101E-03 6930.5655
73 -231.557334 0.568E-03 0.623541 0.340E-02 0.018131 0.100E-03 6978.7582
74 -231.557264 0.565E-03 0.623071 0.338E-02 0.018122 0.991E-04 7080.1710
75 -231.557194 0.562E-03 0.622574 0.337E-02 0.018112 0.982E-04 7105.2613
76 -231.557196 0.554E-03 0.622451 0.333E-02 0.018116 0.968E-04 7145.2881
77 -231.557104 0.554E-03 0.621984 0.332E-02 0.018098 0.973E-04 7228.2707
78 -231.557121 0.547E-03 0.621955 0.328E-02 0.018104 0.962E-04 7262.8514
79 -231.557069 0.543E-03 0.621601 0.325E-02 0.018097 0.953E-04 7275.8178
80 -231.557026 0.537E-03 0.621363 0.322E-02 0.018088 0.945E-04 7376.4924
81 -231.556998 0.531E-03 0.621156 0.319E-02 0.018085 0.933E-04 7407.3917
82 -231.556903 0.533E-03 0.620550 0.321E-02 0.018070 0.934E-04 7478.9434
83 -231.556903 0.527E-03 0.620618 0.317E-02 0.018068 0.923E-04 7488.8609
84 -231.556881 0.521E-03 0.620484 0.313E-02 0.018064 0.913E-04 7529.9319
85 -231.556814 0.520E-03 0.620169 0.312E-02 0.018050 0.911E-04 7567.0892
86 -231.556766 0.516E-03 0.619922 0.310E-02 0.018040 0.905E-04 7628.7906
87 -231.556838 0.515E-03 0.620382 0.310E-02 0.018052 0.902E-04 7688.6672
88 -231.556825 0.509E-03 0.620293 0.306E-02 0.018051 0.892E-04 7707.5378
89 -231.556821 0.503E-03 0.620232 0.303E-02 0.018051 0.882E-04 7740.5331
90 -231.556785 0.499E-03 0.620050 0.300E-02 0.018044 0.875E-04 7755.9702
91 -231.556849 0.498E-03 0.620403 0.299E-02 0.018055 0.873E-04 7853.6465
92 -231.556799 0.495E-03 0.620158 0.296E-02 0.018045 0.870E-04 7891.9304
93 -231.556736 0.493E-03 0.619837 0.294E-02 0.018033 0.871E-04 7926.9146
94 -231.556712 0.489E-03 0.619708 0.292E-02 0.018029 0.862E-04 7947.7640
95 -231.556642 0.489E-03 0.619249 0.292E-02 0.018017 0.861E-04 7972.0847
96 -231.556657 0.484E-03 0.619237 0.289E-02 0.018023 0.853E-04 8024.1636
97 -231.556628 0.480E-03 0.618956 0.287E-02 0.018020 0.845E-04 8067.3402
98 -231.556615 0.475E-03 0.618802 0.285E-02 0.018020 0.836E-04 8080.5311
99 -231.556649 0.471E-03 0.618970 0.283E-02 0.018026 0.830E-04 8088.4235
100 -231.556757 0.479E-03 0.619532 0.285E-02 0.018047 0.848E-04 8124.9376
101 -231.556718 0.476E-03 0.619310 0.283E-02 0.018041 0.843E-04 8151.9586
102 -231.556781 0.475E-03 0.619596 0.282E-02 0.018054 0.844E-04 8157.5604
103 -231.556829 0.473E-03 0.619937 0.281E-02 0.018060 0.839E-04 8222.6862
104 -231.556849 0.469E-03 0.620087 0.279E-02 0.018062 0.831E-04 8300.8564
105 -231.556781 0.466E-03 0.619667 0.278E-02 0.018051 0.824E-04 8364.3095
107 -231.556751 0.469E-03 0.619427 0.280E-02 0.018048 0.827E-04 8391.3475
108 -231.556746 0.465E-03 0.619354 0.277E-02 0.018048 0.820E-04 8398.1932
109 -231.556702 0.463E-03 0.619094 0.276E-02 0.018040 0.816E-04 8439.7019
110 -231.556674 0.459E-03 0.618973 0.274E-02 0.018034 0.811E-04 8460.6914
111 -231.556652 0.456E-03 0.618844 0.272E-02 0.018031 0.804E-04 8500.6289
112 -231.556634 0.452E-03 0.618743 0.269E-02 0.018028 0.797E-04 8519.5344
113 -231.556628 0.448E-03 0.618777 0.267E-02 0.018025 0.791E-04 8578.5828
114 -231.556613 0.444E-03 0.618810 0.265E-02 0.018020 0.786E-04 8621.2371
115 -231.556633 0.441E-03 0.618893 0.262E-02 0.018024 0.780E-04 8648.5461
116 -231.556616 0.437E-03 0.618763 0.260E-02 0.018023 0.773E-04 8657.3718
117 -231.556547 0.439E-03 0.618366 0.261E-02 0.018011 0.777E-04 8682.4428
118 -231.556565 0.436E-03 0.618578 0.260E-02 0.018011 0.770E-04 8712.3171
119 -231.556570 0.432E-03 0.618568 0.257E-02 0.018013 0.765E-04 8727.6821
120 -231.556582 0.428E-03 0.618620 0.255E-02 0.018016 0.759E-04 8794.6766
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355 -231.556348 0.256E-03 0.617581 0.152E-02 0.017969 0.456E-04 13105.2477
356 -231.556347 0.255E-03 0.617567 0.151E-02 0.017969 0.455E-04 13116.6810
357 -231.556341 0.255E-03 0.617513 0.151E-02 0.017969 0.454E-04 13136.0428
358 -231.556362 0.255E-03 0.617650 0.151E-02 0.017972 0.454E-04 13150.3545
359 -231.556341 0.255E-03 0.617535 0.151E-02 0.017968 0.454E-04 13160.4467
360 -231.556345 0.254E-03 0.617557 0.151E-02 0.017969 0.453E-04 13174.4420
361 -231.556322 0.254E-03 0.617414 0.151E-02 0.017965 0.453E-04 13209.4654
362 -231.556333 0.254E-03 0.617456 0.151E-02 0.017967 0.452E-04 13211.3268
363 -231.556328 0.253E-03 0.617440 0.150E-02 0.017966 0.451E-04 13227.1836
364 -231.556322 0.253E-03 0.617397 0.150E-02 0.017965 0.450E-04 13245.5564
367 -231.556361 0.251E-03 0.617660 0.149E-02 0.017971 0.446E-04 13262.2898
368 -231.556348 0.250E-03 0.617581 0.149E-02 0.017969 0.446E-04 13273.9622
369 -231.556336 0.250E-03 0.617528 0.148E-02 0.017967 0.445E-04 13289.0218
370 -231.556348 0.250E-03 0.617588 0.148E-02 0.017969 0.445E-04 13296.5069
371 -231.556370 0.250E-03 0.617720 0.148E-02 0.017973 0.445E-04 13321.8150
372 -231.556378 0.249E-03 0.617754 0.148E-02 0.017975 0.444E-04 13340.1482
373 -231.556377 0.249E-03 0.617767 0.147E-02 0.017974 0.443E-04 13347.6596
374 -231.556390 0.248E-03 0.617849 0.147E-02 0.017976 0.442E-04 13364.0850
375 -231.556386 0.248E-03 0.617832 0.147E-02 0.017975 0.441E-04 13379.9309
378 -231.556391 0.246E-03 0.617836 0.146E-02 0.017977 0.438E-04 13409.8594
379 -231.556390 0.245E-03 0.617811 0.145E-02 0.017977 0.437E-04 13424.5992
380 -231.556398 0.245E-03 0.617876 0.145E-02 0.017978 0.436E-04 13438.8426
381 -231.556388 0.244E-03 0.617823 0.145E-02 0.017976 0.436E-04 13450.6618
382 -231.556366 0.245E-03 0.617680 0.145E-02 0.017972 0.436E-04 13482.8477
384 -231.556361 0.244E-03 0.617641 0.145E-02 0.017972 0.434E-04 13501.7979
385 -231.556363 0.243E-03 0.617673 0.144E-02 0.017971 0.433E-04 13516.0617
386 -231.556364 0.242E-03 0.617680 0.144E-02 0.017972 0.432E-04 13533.3349
387 -231.556347 0.242E-03 0.617576 0.144E-02 0.017969 0.431E-04 13540.1964
388 -231.556355 0.242E-03 0.617612 0.144E-02 0.017970 0.431E-04 13566.7497
389 -231.556373 0.242E-03 0.617727 0.144E-02 0.017974 0.431E-04 13576.6532
390 -231.556380 0.242E-03 0.617777 0.143E-02 0.017974 0.430E-04 13589.5194
392 -231.556365 0.241E-03 0.617706 0.143E-02 0.017971 0.428E-04 13603.7622
393 -231.556358 0.240E-03 0.617678 0.143E-02 0.017970 0.427E-04 13617.4008
394 -231.556360 0.240E-03 0.617701 0.142E-02 0.017970 0.426E-04 13640.1663
395 -231.556341 0.240E-03 0.617583 0.142E-02 0.017966 0.427E-04 13654.1597
397 -231.556332 0.239E-03 0.617567 0.142E-02 0.017964 0.426E-04 13667.9522
398 -231.556316 0.239E-03 0.617477 0.142E-02 0.017961 0.426E-04 13685.8312
399 -231.556309 0.239E-03 0.617453 0.142E-02 0.017959 0.425E-04 13690.5508
401 -231.556307 0.238E-03 0.617456 0.141E-02 0.017958 0.423E-04 13704.9802
402 -231.556325 0.238E-03 0.617554 0.141E-02 0.017962 0.424E-04 13719.3036
403 -231.556334 0.238E-03 0.617618 0.141E-02 0.017963 0.423E-04 13741.4687
404 -231.556321 0.237E-03 0.617543 0.141E-02 0.017961 0.422E-04 13755.3915
405 -231.556303 0.237E-03 0.617432 0.141E-02 0.017957 0.422E-04 13769.8969
406 -231.556306 0.237E-03 0.617461 0.140E-02 0.017958 0.421E-04 13791.7288
408 -231.556316 0.236E-03 0.617560 0.140E-02 0.017958 0.420E-04 13816.6108
409 -231.556313 0.235E-03 0.617561 0.140E-02 0.017957 0.419E-04 13820.6286
410 -231.556309 0.235E-03 0.617546 0.139E-02 0.017956 0.418E-04 13828.3438
411 -231.556312 0.234E-03 0.617551 0.139E-02 0.017957 0.417E-04 13841.8843
413 -231.556310 0.232E-03 0.617557 0.138E-02 0.017956 0.413E-04 13866.9395
414 -231.556304 0.232E-03 0.617543 0.138E-02 0.017955 0.412E-04 13872.4280
415 -231.556323 0.232E-03 0.617644 0.138E-02 0.017958 0.413E-04 13890.1998
416 -231.556329 0.232E-03 0.617692 0.138E-02 0.017959 0.412E-04 13891.8327
418 -231.556321 0.231E-03 0.617635 0.137E-02 0.017958 0.411E-04 13899.3154
419 -231.556322 0.230E-03 0.617652 0.137E-02 0.017958 0.410E-04 13918.7053
420 -231.556336 0.230E-03 0.617712 0.137E-02 0.017961 0.410E-04 13929.7566
421 -231.556328 0.230E-03 0.617663 0.136E-02 0.017959 0.409E-04 13944.3142
422 -231.556314 0.230E-03 0.617562 0.136E-02 0.017957 0.408E-04 13969.8945
423 -231.556304 0.229E-03 0.617495 0.136E-02 0.017956 0.408E-04 13979.2924
424 -231.556294 0.229E-03 0.617433 0.136E-02 0.017954 0.407E-04 13993.5480
426 -231.556287 0.228E-03 0.617407 0.135E-02 0.017953 0.405E-04 14001.1592
427 -231.556306 0.228E-03 0.617518 0.136E-02 0.017956 0.406E-04 14024.8277
428 -231.556316 0.228E-03 0.617577 0.135E-02 0.017958 0.405E-04 14043.3154
429 -231.556316 0.227E-03 0.617543 0.135E-02 0.017959 0.405E-04 14044.6253
430 -231.556308 0.227E-03 0.617471 0.135E-02 0.017958 0.404E-04 14049.9954
431 -231.556322 0.227E-03 0.617573 0.135E-02 0.017960 0.403E-04 14071.8940
432 -231.556331 0.227E-03 0.617621 0.135E-02 0.017961 0.403E-04 14090.8394
433 -231.556322 0.226E-03 0.617574 0.135E-02 0.017960 0.402E-04 14097.3972
437 -231.556320 0.224E-03 0.617531 0.133E-02 0.017961 0.397E-04 14104.1686
438 -231.556330 0.223E-03 0.617591 0.133E-02 0.017962 0.397E-04 14128.6943
439 -231.556344 0.223E-03 0.617690 0.133E-02 0.017964 0.396E-04 14133.1538
440 -231.556349 0.223E-03 0.617714 0.132E-02 0.017965 0.395E-04 14148.8347
441 -231.556348 0.222E-03 0.617719 0.132E-02 0.017965 0.395E-04 14156.7476
442 -231.556347 0.222E-03 0.617714 0.132E-02 0.017965 0.394E-04 14183.4375
443 -231.556350 0.221E-03 0.617734 0.131E-02 0.017965 0.393E-04 14198.5255
444 -231.556330 0.222E-03 0.617610 0.132E-02 0.017962 0.393E-04 14200.0500
446 -231.556313 0.221E-03 0.617509 0.131E-02 0.017959 0.392E-04 14226.1405
448 -231.556318 0.220E-03 0.617514 0.131E-02 0.017960 0.391E-04 14230.6966
449 -231.556332 0.220E-03 0.617598 0.131E-02 0.017962 0.390E-04 14237.9369
450 -231.556332 0.220E-03 0.617602 0.131E-02 0.017962 0.390E-04 14243.6638
451 -231.556318 0.220E-03 0.617519 0.131E-02 0.017960 0.389E-04 14254.6241
453 -231.556329 0.219E-03 0.617600 0.130E-02 0.017961 0.388E-04 14276.3803
454 -231.556322 0.218E-03 0.617539 0.130E-02 0.017961 0.387E-04 14300.0981
455 -231.556316 0.218E-03 0.617496 0.130E-02 0.017960 0.386E-04 14307.1920
456 -231.556308 0.218E-03 0.617449 0.130E-02 0.017958 0.386E-04 14327.2364
457 -231.556317 0.217E-03 0.617524 0.129E-02 0.017959 0.385E-04 14336.5125
459 -231.556344 0.216E-03 0.617701 0.129E-02 0.017964 0.383E-04 14351.8813
460 -231.556343 0.216E-03 0.617699 0.128E-02 0.017963 0.382E-04 14357.5903
462 -231.556376 0.216E-03 0.617903 0.129E-02 0.017969 0.383E-04 14378.6424
463 -231.556377 0.216E-03 0.617895 0.128E-02 0.017969 0.383E-04 14386.7908
466 -231.556343 0.215E-03 0.617739 0.128E-02 0.017962 0.382E-04 14396.7942
467 -231.556340 0.215E-03 0.617720 0.128E-02 0.017962 0.381E-04 14408.8225
470 -231.556360 0.214E-03 0.617886 0.127E-02 0.017964 0.379E-04 14425.2533
471 -231.556356 0.213E-03 0.617873 0.127E-02 0.017963 0.378E-04 14430.4461
472 -231.556357 0.213E-03 0.617879 0.127E-02 0.017964 0.378E-04 14436.3613
473 -231.556361 0.212E-03 0.617923 0.127E-02 0.017964 0.377E-04 14454.5990
474 -231.556351 0.212E-03 0.617869 0.126E-02 0.017962 0.376E-04 14460.0164
475 -231.556359 0.212E-03 0.617908 0.126E-02 0.017963 0.376E-04 14486.2025
477 -231.556334 0.212E-03 0.617781 0.126E-02 0.017959 0.376E-04 14498.6887
478 -231.556341 0.211E-03 0.617821 0.126E-02 0.017960 0.375E-04 14499.9958
479 -231.556330 0.211E-03 0.617760 0.126E-02 0.017958 0.375E-04 14509.9870
480 -231.556319 0.211E-03 0.617708 0.126E-02 0.017956 0.375E-04 14527.0417
481 -231.556333 0.211E-03 0.617782 0.125E-02 0.017958 0.375E-04 14536.8061
482 -231.556342 0.211E-03 0.617834 0.125E-02 0.017960 0.375E-04 14551.1965
483 -231.556340 0.211E-03 0.617811 0.125E-02 0.017960 0.374E-04 14559.7577
484 -231.556346 0.210E-03 0.617842 0.125E-02 0.017961 0.373E-04 14580.9251
485 -231.556348 0.210E-03 0.617859 0.125E-02 0.017961 0.373E-04 14585.5990
487 -231.556358 0.208E-03 0.617855 0.124E-02 0.017965 0.370E-04 14609.2812
489 -231.556355 0.208E-03 0.617837 0.123E-02 0.017964 0.368E-04 14636.5418
490 -231.556351 0.207E-03 0.617811 0.123E-02 0.017963 0.368E-04 14651.4730
491 -231.556342 0.207E-03 0.617762 0.123E-02 0.017962 0.367E-04 14659.7130
492 -231.556350 0.207E-03 0.617803 0.123E-02 0.017963 0.367E-04 14678.6792
493 -231.556344 0.206E-03 0.617774 0.123E-02 0.017962 0.366E-04 14699.8286
494 -231.556336 0.206E-03 0.617732 0.122E-02 0.017961 0.366E-04 14703.8784
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.796074657888583E-002
-------
.. >>>>> [ RES MEM : 10.051319 GB ] [ VIRT MEM : 21.907612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25270.860507 s ] [ CPU TIME: 3175504.485279 s ] <<<<< ..
* Number of generators 10485753
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.051319 GB ] [ VIRT MEM : 21.907612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25271.108196 s ] [ CPU TIME: 3175504.732821 s ] <<<<< ..
* Number of selectors 10485753
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8779444568479182
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.45292679
# PT2 -0.10340697 0.00020567
# rPT2 -0.10158247 0.00020204
#
# E+PT2 -231.55633377 0.00020567
# E+rPT2 -231.55450927 0.00020204
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 6.869832520645425E-003
E = -231.452926794607
Variance = 0.617703878236644 +/- 1.221193556254015E-003
PT norm = 0.134017709944939 +/- 1.362821525276248E-004
PT2 = -0.103406971794385 +/- 2.056717819068402E-004
rPT2 = -0.101582474709276 +/- 2.020429398658564E-004
E+PT2 = -231.556333766401 +/- 2.056717819068402E-004
E+rPT2 = -231.554509269316 +/- 2.020429398658564E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.332689792233
Vee = 278.734166430212
Vecp = 0.000000000000000E+000
T = 231.265778102420
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1101 -231.58246066
-0.1183 -231.58074981
-0.1259 -231.58299043
-0.1337 -231.58533388
-0.1442 -231.58508621
-0.1611 -231.58343896
-0.1901 -231.58216671
=========== ===================
* Number of unique alpha determinants 835141
* Number of unique beta determinants 834794
.. >>>>> [ RES MEM : 13.114407 GB ] [ VIRT MEM : 26.868420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25498.698860 s ] [ CPU TIME: 3199081.383408 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) 33.75874357670546
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.4529267946 0.006870 0.232E-02
1 -231.4643099267 0.007185 0.148E-03
2 -231.4644949991 0.007181 0.101E-04
3 -231.4645238692 0.007248 0.156E-05
4 -231.4645281994 0.007262 0.268E-06
5 -231.4645289141 0.007251 0.452E-07
6 -231.4645290475 0.007243 0.102E-07
7 -231.4645290778 0.007239 0.209E-08
8 -231.4645290840 0.007238 0.387E-09
9 -231.4645290852 0.007237 0.715E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 34.053558 GB ] [ VIRT MEM : 55.032864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27161.705486 s ] [ CPU TIME: 3377848.889050 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.959751 GB ] [ VIRT MEM : 26.673470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27163.365951 s ] [ CPU TIME: 3377850.807282 s ] <<<<< ..
* Energy of state 1 -231.4645290851816
* S^2 of state 1 0.7236683024487789E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 12.951118 GB ] [ VIRT MEM : 26.673470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27287.354769 s ] [ CPU TIME: 3378815.612793 s ] <<<<< ..
* Number of generators 20971503
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.320499 GB ] [ VIRT MEM : 24.402771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27294.657552 s ] [ CPU TIME: 3379187.521543 s ] <<<<< ..
* Number of selectors 20971503
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.4645290851816
.. >>>>> [ RES MEM : 15.502499 GB ] [ VIRT MEM : 27.793232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27303.195891 s ] [ CPU TIME: 3379934.963043 s ] <<<<< ..
* Number of generators 20971503
* Number of comb teeth 100
.. >>>>> [ RES MEM : 15.502499 GB ] [ VIRT MEM : 27.793232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27303.657145 s ] [ CPU TIME: 3379935.424129 s ] <<<<< ..
* Number of selectors 20971503
* pt2_n_tasks_max 870
* Number of tasks 22564213
* Number of fragmented tasks 29550
* Number of threads for PT2 128
* Memory (Gb) 75.10707466606051
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.558399 0.211E-02 0.575231 0.149E-01 0.015873 0.299E-03 1531.2311
4 -231.560563 0.276E-02 0.590741 0.197E-01 0.016175 0.387E-03 1938.9686
5 -231.559123 0.258E-02 0.581176 0.180E-01 0.015965 0.365E-03 2339.7616
6 -231.558436 0.220E-02 0.575160 0.158E-01 0.015896 0.302E-03 2740.7962
7 -231.559249 0.204E-02 0.579989 0.142E-01 0.016047 0.300E-03 3094.9966
8 -231.559105 0.176E-02 0.579000 0.123E-01 0.016031 0.259E-03 3501.9237
9 -231.558853 0.156E-02 0.577677 0.109E-01 0.015981 0.233E-03 3888.0738
10 -231.558276 0.152E-02 0.574617 0.102E-01 0.015871 0.236E-03 4003.9779
11 -231.557753 0.147E-02 0.570953 0.989E-02 0.015795 0.227E-03 4126.6009
12 -231.558594 0.159E-02 0.575338 0.101E-01 0.015958 0.266E-03 4478.3859
13 -231.558476 0.146E-02 0.573720 0.939E-02 0.015964 0.244E-03 4678.0227
14 -231.557969 0.145E-02 0.570763 0.918E-02 0.015873 0.244E-03 5024.7010
15 -231.558035 0.135E-02 0.570639 0.854E-02 0.015897 0.228E-03 5288.8185
16 -231.557871 0.127E-02 0.569420 0.807E-02 0.015875 0.214E-03 5295.1614
17 -231.558066 0.121E-02 0.570808 0.770E-02 0.015901 0.203E-03 5411.8762
18 -231.557791 0.117E-02 0.569223 0.743E-02 0.015855 0.197E-03 5691.4758
19 -231.557484 0.115E-02 0.567311 0.728E-02 0.015805 0.193E-03 6050.3261
20 -231.557533 0.109E-02 0.567519 0.690E-02 0.015814 0.183E-03 6387.1024
21 -231.557433 0.104E-02 0.566489 0.664E-02 0.015811 0.174E-03 6445.2842
22 -231.557489 0.994E-03 0.566920 0.634E-02 0.015818 0.165E-03 6625.8600
23 -231.557497 0.949E-03 0.567079 0.606E-02 0.015818 0.158E-03 6753.2393
24 -231.557317 0.926E-03 0.565982 0.591E-02 0.015788 0.154E-03 6928.2837
25 -231.557322 0.888E-03 0.565779 0.567E-02 0.015797 0.148E-03 7050.3653
26 -231.557394 0.856E-03 0.566618 0.551E-02 0.015799 0.142E-03 7096.5498
27 -231.557510 0.831E-03 0.567114 0.532E-02 0.015824 0.139E-03 7427.7249
28 -231.557253 0.841E-03 0.565688 0.533E-02 0.015776 0.142E-03 7705.6397
29 -231.557690 0.924E-03 0.568474 0.586E-02 0.015844 0.154E-03 8024.1783
30 -231.557697 0.892E-03 0.568635 0.566E-02 0.015841 0.148E-03 8313.9087
31 -231.557603 0.868E-03 0.568127 0.550E-02 0.015823 0.145E-03 8385.2485
32 -231.557805 0.864E-03 0.569316 0.545E-02 0.015856 0.144E-03 8681.2418
33 -231.557652 0.852E-03 0.568714 0.533E-02 0.015822 0.143E-03 8863.8531
34 -231.557364 0.876E-03 0.567190 0.539E-02 0.015769 0.149E-03 9156.0994
35 -231.557269 0.856E-03 0.566645 0.527E-02 0.015750 0.146E-03 9277.2993
36 -231.557389 0.841E-03 0.567400 0.517E-02 0.015770 0.143E-03 9392.3699
37 -231.557354 0.818E-03 0.567416 0.503E-02 0.015758 0.140E-03 9477.6267
38 -231.557492 0.807E-03 0.568476 0.501E-02 0.015776 0.137E-03 9519.9942
39 -231.557561 0.789E-03 0.569138 0.492E-02 0.015779 0.133E-03 9655.2399
40 -231.557696 0.781E-03 0.569689 0.483E-02 0.015809 0.133E-03 9796.9709
41 -231.557859 0.779E-03 0.570607 0.480E-02 0.015838 0.133E-03 10034.2733
42 -231.557935 0.764E-03 0.570881 0.469E-02 0.015855 0.131E-03 10290.5006
43 -231.558072 0.758E-03 0.571637 0.463E-02 0.015882 0.131E-03 10574.0006
44 -231.557942 0.752E-03 0.570925 0.458E-02 0.015857 0.130E-03 10620.2633
45 -231.557950 0.735E-03 0.571005 0.448E-02 0.015857 0.127E-03 10757.6497
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497 -231.558667 0.223E-03 0.576137 0.137E-02 0.015961 0.385E-04 27241.6148
502 -231.558683 0.224E-03 0.576239 0.137E-02 0.015964 0.385E-04 27271.4130
503 -231.558696 0.224E-03 0.576321 0.137E-02 0.015966 0.385E-04 27279.6467
504 -231.558711 0.224E-03 0.576416 0.137E-02 0.015968 0.385E-04 27290.2920
505 -231.558713 0.224E-03 0.576431 0.137E-02 0.015969 0.385E-04 27302.1208
506 -231.558717 0.223E-03 0.576463 0.137E-02 0.015969 0.384E-04 27315.4308
507 -231.558741 0.224E-03 0.576628 0.138E-02 0.015973 0.385E-04 27335.9205
511 -231.558705 0.223E-03 0.576416 0.137E-02 0.015966 0.384E-04 27386.7580
513 -231.558694 0.223E-03 0.576340 0.137E-02 0.015965 0.382E-04 27418.8349
515 -231.558723 0.223E-03 0.576522 0.137E-02 0.015969 0.383E-04 27426.2930
518 -231.558726 0.222E-03 0.576522 0.136E-02 0.015970 0.381E-04 27463.2438
519 -231.558720 0.222E-03 0.576475 0.136E-02 0.015970 0.380E-04 27486.1883
520 -231.558710 0.221E-03 0.576407 0.136E-02 0.015968 0.380E-04 27510.4786
521 -231.558695 0.221E-03 0.576321 0.136E-02 0.015965 0.380E-04 27515.0070
523 -231.558688 0.221E-03 0.576283 0.136E-02 0.015964 0.379E-04 27544.1230
524 -231.558700 0.221E-03 0.576349 0.135E-02 0.015966 0.379E-04 27554.8786
525 -231.558699 0.220E-03 0.576359 0.135E-02 0.015966 0.378E-04 27577.6566
526 -231.558693 0.221E-03 0.576355 0.135E-02 0.015964 0.379E-04 27584.6884
528 -231.558672 0.220E-03 0.576243 0.135E-02 0.015960 0.379E-04 27604.1298
530 -231.558672 0.220E-03 0.576257 0.135E-02 0.015959 0.378E-04 27635.8098
531 -231.558672 0.220E-03 0.576253 0.135E-02 0.015960 0.377E-04 27668.9244
532 -231.558681 0.219E-03 0.576307 0.135E-02 0.015961 0.377E-04 27700.7704
534 -231.558697 0.219E-03 0.576423 0.134E-02 0.015963 0.376E-04 27727.4955
535 -231.558693 0.219E-03 0.576402 0.134E-02 0.015963 0.375E-04 27736.7863
536 -231.558675 0.219E-03 0.576298 0.134E-02 0.015959 0.376E-04 27762.7900
539 -231.558694 0.218E-03 0.576402 0.134E-02 0.015963 0.375E-04 27791.4510
541 -231.558684 0.218E-03 0.576352 0.133E-02 0.015961 0.374E-04 27829.3532
542 -231.558675 0.217E-03 0.576305 0.133E-02 0.015959 0.374E-04 27852.7484
544 -231.558689 0.218E-03 0.576374 0.133E-02 0.015962 0.375E-04 27882.3898
545 -231.558680 0.218E-03 0.576327 0.133E-02 0.015960 0.374E-04 27918.9728
547 -231.558674 0.217E-03 0.576286 0.133E-02 0.015959 0.373E-04 27941.5531
548 -231.558664 0.217E-03 0.576213 0.133E-02 0.015958 0.373E-04 27975.0221
552 -231.558685 0.216E-03 0.576335 0.132E-02 0.015962 0.371E-04 28010.7658
553 -231.558672 0.216E-03 0.576258 0.132E-02 0.015960 0.371E-04 28033.5625
556 -231.558678 0.215E-03 0.576274 0.132E-02 0.015961 0.370E-04 28067.5238
557 -231.558694 0.215E-03 0.576363 0.132E-02 0.015964 0.370E-04 28100.7374
558 -231.558709 0.215E-03 0.576447 0.132E-02 0.015967 0.371E-04 28124.3439
559 -231.558708 0.215E-03 0.576427 0.132E-02 0.015967 0.370E-04 28157.6438
561 -231.558706 0.214E-03 0.576421 0.131E-02 0.015967 0.369E-04 28180.5983
562 -231.558707 0.213E-03 0.576452 0.130E-02 0.015966 0.368E-04 28191.1427
563 -231.558694 0.213E-03 0.576358 0.130E-02 0.015964 0.368E-04 28216.0512
564 -231.558691 0.213E-03 0.576342 0.130E-02 0.015964 0.367E-04 28248.8320
565 -231.558687 0.213E-03 0.576331 0.130E-02 0.015963 0.367E-04 28277.9767
566 -231.558683 0.212E-03 0.576300 0.130E-02 0.015962 0.366E-04 28280.9276
567 -231.558694 0.212E-03 0.576372 0.130E-02 0.015964 0.366E-04 28307.2046
568 -231.558701 0.212E-03 0.576402 0.130E-02 0.015965 0.365E-04 28340.2309
569 -231.558701 0.212E-03 0.576404 0.129E-02 0.015965 0.365E-04 28365.6973
570 -231.558690 0.212E-03 0.576332 0.129E-02 0.015963 0.365E-04 28393.8741
571 -231.558682 0.211E-03 0.576285 0.129E-02 0.015962 0.364E-04 28399.1141
573 -231.558680 0.211E-03 0.576265 0.129E-02 0.015962 0.363E-04 28433.9595
575 -231.558700 0.210E-03 0.576384 0.129E-02 0.015965 0.363E-04 28464.0161
576 -231.558694 0.210E-03 0.576339 0.128E-02 0.015965 0.362E-04 28489.8218
577 -231.558692 0.210E-03 0.576333 0.128E-02 0.015964 0.361E-04 28516.3773
578 -231.558675 0.210E-03 0.576213 0.129E-02 0.015961 0.362E-04 28526.1703
580 -231.558667 0.210E-03 0.576163 0.128E-02 0.015960 0.361E-04 28555.9800
582 -231.558700 0.210E-03 0.576365 0.129E-02 0.015966 0.362E-04 28573.4521
583 -231.558702 0.210E-03 0.576367 0.128E-02 0.015966 0.362E-04 28581.3811
584 -231.558694 0.210E-03 0.576313 0.128E-02 0.015965 0.361E-04 28617.4338
585 -231.558682 0.210E-03 0.576243 0.128E-02 0.015963 0.361E-04 28647.4843
586 -231.558685 0.210E-03 0.576260 0.128E-02 0.015964 0.361E-04 28672.7830
587 -231.558693 0.209E-03 0.576299 0.128E-02 0.015965 0.360E-04 28706.1765
590 -231.558685 0.208E-03 0.576244 0.127E-02 0.015964 0.358E-04 28728.3961
591 -231.558686 0.208E-03 0.576262 0.127E-02 0.015964 0.358E-04 28738.8967
592 -231.558684 0.208E-03 0.576258 0.127E-02 0.015963 0.357E-04 28753.8229
593 -231.558686 0.207E-03 0.576269 0.127E-02 0.015964 0.357E-04 28789.7090
594 -231.558685 0.207E-03 0.576260 0.127E-02 0.015964 0.356E-04 28796.6465
595 -231.558683 0.207E-03 0.576232 0.126E-02 0.015964 0.356E-04 28831.5182
597 -231.558707 0.207E-03 0.576363 0.126E-02 0.015968 0.356E-04 28841.7657
598 -231.558691 0.208E-03 0.576280 0.127E-02 0.015965 0.357E-04 28843.6389
599 -231.558679 0.208E-03 0.576202 0.127E-02 0.015963 0.357E-04 28855.2364
600 -231.558681 0.207E-03 0.576234 0.127E-02 0.015963 0.356E-04 28878.2487
601 -231.558685 0.207E-03 0.576259 0.127E-02 0.015963 0.356E-04 28889.4915
602 -231.558685 0.207E-03 0.576269 0.127E-02 0.015963 0.355E-04 28923.1078
604 -231.558689 0.206E-03 0.576298 0.126E-02 0.015964 0.355E-04 28934.7649
606 -231.558703 0.206E-03 0.576370 0.126E-02 0.015967 0.355E-04 28979.2818
608 -231.558695 0.206E-03 0.576320 0.126E-02 0.015966 0.354E-04 29018.0532
609 -231.558706 0.206E-03 0.576383 0.126E-02 0.015968 0.354E-04 29035.1942
611 -231.558726 0.206E-03 0.576499 0.126E-02 0.015971 0.354E-04 29070.5603
612 -231.558744 0.206E-03 0.576605 0.126E-02 0.015974 0.355E-04 29100.8470
613 -231.558745 0.206E-03 0.576594 0.126E-02 0.015975 0.354E-04 29109.8115
614 -231.558742 0.205E-03 0.576579 0.126E-02 0.015974 0.354E-04 29125.7048
616 -231.558735 0.205E-03 0.576521 0.125E-02 0.015973 0.353E-04 29160.8763
618 -231.558775 0.207E-03 0.576752 0.127E-02 0.015980 0.357E-04 29190.6776
619 -231.558769 0.207E-03 0.576724 0.126E-02 0.015979 0.357E-04 29205.5362
620 -231.558768 0.207E-03 0.576730 0.126E-02 0.015979 0.356E-04 29216.2720
623 -231.558787 0.208E-03 0.576841 0.127E-02 0.015982 0.358E-04 29236.8613
624 -231.558784 0.208E-03 0.576818 0.127E-02 0.015982 0.358E-04 29268.2053
625 -231.558789 0.208E-03 0.576848 0.127E-02 0.015983 0.357E-04 29297.8822
626 -231.558780 0.208E-03 0.576783 0.127E-02 0.015981 0.357E-04 29307.2920
627 -231.558788 0.207E-03 0.576849 0.127E-02 0.015982 0.357E-04 29345.8075
630 -231.558760 0.207E-03 0.576692 0.127E-02 0.015977 0.356E-04 29372.2818
632 -231.558760 0.207E-03 0.576698 0.126E-02 0.015977 0.355E-04 29404.9855
633 -231.558748 0.207E-03 0.576616 0.126E-02 0.015975 0.355E-04 29417.5223
634 -231.558746 0.206E-03 0.576616 0.126E-02 0.015975 0.355E-04 29438.9054
636 -231.558715 0.206E-03 0.576411 0.126E-02 0.015970 0.354E-04 29447.5553
638 -231.558739 0.206E-03 0.576568 0.127E-02 0.015973 0.354E-04 29477.7768
639 -231.558732 0.206E-03 0.576525 0.126E-02 0.015972 0.354E-04 29508.6080
640 -231.558734 0.206E-03 0.576533 0.126E-02 0.015972 0.353E-04 29538.2119
642 -231.558740 0.206E-03 0.576594 0.126E-02 0.015973 0.353E-04 29558.1397
643 -231.558730 0.206E-03 0.576538 0.126E-02 0.015971 0.353E-04 29569.5345
645 -231.558730 0.205E-03 0.576533 0.126E-02 0.015971 0.352E-04 29598.7880
646 -231.558725 0.205E-03 0.576497 0.125E-02 0.015971 0.351E-04 29620.6061
647 -231.558725 0.204E-03 0.576481 0.125E-02 0.015971 0.351E-04 29628.0155
651 -231.558734 0.204E-03 0.576524 0.125E-02 0.015973 0.351E-04 29658.9979
653 -231.558719 0.204E-03 0.576452 0.125E-02 0.015970 0.350E-04 29680.6848
656 -231.558712 0.203E-03 0.576404 0.125E-02 0.015969 0.349E-04 29707.6174
657 -231.558719 0.203E-03 0.576454 0.124E-02 0.015970 0.348E-04 29718.0473
658 -231.558732 0.203E-03 0.576548 0.125E-02 0.015972 0.348E-04 29750.1667
661 -231.558740 0.202E-03 0.576595 0.124E-02 0.015973 0.347E-04 29777.5320
662 -231.558737 0.202E-03 0.576565 0.124E-02 0.015973 0.347E-04 29805.5149
663 -231.558731 0.202E-03 0.576527 0.124E-02 0.015972 0.346E-04 29808.2845
664 -231.558730 0.202E-03 0.576530 0.124E-02 0.015971 0.346E-04 29842.9043
666 -231.558759 0.202E-03 0.576713 0.124E-02 0.015976 0.346E-04 29862.4054
667 -231.558751 0.202E-03 0.576662 0.124E-02 0.015975 0.346E-04 29870.7368
669 -231.558771 0.202E-03 0.576790 0.124E-02 0.015978 0.346E-04 29899.3017
672 -231.558767 0.201E-03 0.576768 0.123E-02 0.015977 0.344E-04 29934.9032
675 -231.558770 0.200E-03 0.576816 0.123E-02 0.015977 0.343E-04 29962.5967
678 -231.558783 0.200E-03 0.576876 0.123E-02 0.015980 0.343E-04 29989.8969
679 -231.558790 0.200E-03 0.576929 0.122E-02 0.015981 0.342E-04 30015.5429
680 -231.558796 0.200E-03 0.576959 0.122E-02 0.015982 0.342E-04 30032.3714
681 -231.558799 0.199E-03 0.576972 0.122E-02 0.015983 0.341E-04 30044.2339
682 -231.558799 0.199E-03 0.576975 0.122E-02 0.015983 0.340E-04 30069.9015
683 -231.558789 0.199E-03 0.576909 0.122E-02 0.015981 0.340E-04 30079.8869
684 -231.558786 0.198E-03 0.576886 0.122E-02 0.015980 0.340E-04 30119.9334
685 -231.558800 0.199E-03 0.576970 0.122E-02 0.015983 0.341E-04 30141.6897
687 -231.558795 0.198E-03 0.576948 0.121E-02 0.015982 0.340E-04 30174.7220
690 -231.558799 0.197E-03 0.576954 0.121E-02 0.015983 0.339E-04 30199.7509
692 -231.558821 0.198E-03 0.577087 0.121E-02 0.015986 0.339E-04 30214.1549
694 -231.558818 0.197E-03 0.577061 0.121E-02 0.015986 0.338E-04 30233.9661
695 -231.558820 0.197E-03 0.577079 0.121E-02 0.015987 0.338E-04 30252.1708
696 -231.558819 0.197E-03 0.577068 0.120E-02 0.015986 0.337E-04 30259.7125
697 -231.558816 0.196E-03 0.577057 0.120E-02 0.015986 0.337E-04 30261.1496
698 -231.558819 0.196E-03 0.577081 0.120E-02 0.015986 0.336E-04 30275.6970
700 -231.558818 0.196E-03 0.577096 0.120E-02 0.015986 0.335E-04 30306.0869
701 -231.558820 0.195E-03 0.577106 0.120E-02 0.015986 0.335E-04 30318.3280
702 -231.558842 0.196E-03 0.577240 0.120E-02 0.015990 0.336E-04 30324.3314
705 -231.558857 0.196E-03 0.577341 0.120E-02 0.015992 0.335E-04 30347.6257
706 -231.558859 0.196E-03 0.577358 0.120E-02 0.015992 0.335E-04 30352.8391
707 -231.558863 0.195E-03 0.577378 0.120E-02 0.015993 0.335E-04 30364.0026
709 -231.558854 0.195E-03 0.577319 0.120E-02 0.015991 0.334E-04 30378.6495
710 -231.558849 0.195E-03 0.577284 0.119E-02 0.015991 0.333E-04 30414.8561
711 -231.558848 0.194E-03 0.577279 0.119E-02 0.015991 0.333E-04 30438.7235
712 -231.558862 0.195E-03 0.577373 0.119E-02 0.015993 0.333E-04 30447.7012
713 -231.558855 0.194E-03 0.577331 0.119E-02 0.015991 0.333E-04 30468.0397
715 -231.558834 0.195E-03 0.577208 0.119E-02 0.015988 0.333E-04 30490.5651
717 -231.558832 0.194E-03 0.577205 0.119E-02 0.015987 0.332E-04 30506.9954
718 -231.558824 0.194E-03 0.577169 0.119E-02 0.015986 0.332E-04 30545.1272
719 -231.558830 0.194E-03 0.577207 0.119E-02 0.015987 0.332E-04 30557.9483
721 -231.558830 0.194E-03 0.577168 0.119E-02 0.015988 0.332E-04 30577.7375
722 -231.558827 0.193E-03 0.577153 0.119E-02 0.015987 0.331E-04 30580.2874
723 -231.558829 0.193E-03 0.577159 0.118E-02 0.015987 0.331E-04 30597.7821
726 -231.558824 0.192E-03 0.577128 0.118E-02 0.015987 0.329E-04 30637.9221
728 -231.558818 0.192E-03 0.577070 0.118E-02 0.015986 0.328E-04 30647.4652
734 -231.558808 0.191E-03 0.577027 0.117E-02 0.015984 0.326E-04 30682.6013
735 -231.558806 0.191E-03 0.577017 0.117E-02 0.015984 0.326E-04 30688.9580
736 -231.558810 0.190E-03 0.577036 0.117E-02 0.015984 0.325E-04 30710.7212
738 -231.558819 0.191E-03 0.577092 0.117E-02 0.015986 0.326E-04 30718.4086
739 -231.558818 0.191E-03 0.577083 0.117E-02 0.015986 0.326E-04 30739.4883
741 -231.558819 0.190E-03 0.577072 0.117E-02 0.015986 0.325E-04 30780.4100
743 -231.558832 0.190E-03 0.577156 0.117E-02 0.015988 0.325E-04 30800.8652
744 -231.558838 0.190E-03 0.577194 0.117E-02 0.015989 0.325E-04 30812.5712
745 -231.558846 0.190E-03 0.577238 0.117E-02 0.015991 0.324E-04 30820.1935
746 -231.558843 0.190E-03 0.577223 0.117E-02 0.015990 0.324E-04 30853.2675
747 -231.558834 0.190E-03 0.577166 0.117E-02 0.015989 0.324E-04 30870.8975
748 -231.558827 0.189E-03 0.577127 0.116E-02 0.015988 0.324E-04 30910.5686
752 -231.558810 0.189E-03 0.577011 0.116E-02 0.015985 0.323E-04 30920.0710
756 -231.558796 0.188E-03 0.576943 0.116E-02 0.015982 0.321E-04 30955.8922
757 -231.558797 0.188E-03 0.576951 0.115E-02 0.015982 0.321E-04 30999.3225
764 -231.558787 0.188E-03 0.576902 0.116E-02 0.015980 0.322E-04 31005.8778
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.597833336037031E-002
-------
.. >>>>> [ RES MEM : 23.130009 GB ] [ VIRT MEM : 36.401894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58385.911596 s ] [ CPU TIME: 7330348.906283 s ] <<<<< ..
* Number of generators 20971503
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.130009 GB ] [ VIRT MEM : 36.401894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58386.392026 s ] [ CPU TIME: 7330349.386532 s ] <<<<< ..
* Number of selectors 20971503
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8889104824364634
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.46452909
# PT2 -0.09424747 0.00018803
# rPT2 -0.09276523 0.00018507
#
# E+PT2 -231.55877655 0.00018803
# E+rPT2 -231.55729432 0.00018507
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 7.236683024487789E-003
E = -231.464529085182
Variance = 0.576841975282750 +/- 1.155706010878157E-003
PT norm = 0.126405432479662 +/- 1.271317756664499E-004
PT2 = -9.424746626512512E-002 +/- 1.880281251921803E-004
rPT2 = -9.276523245668004E-002 +/- 1.850709990736448E-004
E+PT2 = -231.558776551447 +/- 1.880281251921803E-004
E+rPT2 = -231.557294317638 +/- 1.850709990736448E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.346713238480
Vee = 278.712776332944
Vecp = 0.000000000000000E+000
T = 231.289589355360
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1016 -231.58659550
-0.1101 -231.58469564
-0.1183 -231.58295290
-0.1259 -231.58371757
-0.1337 -231.58508415
-0.1442 -231.58497204
-0.1611 -231.58376200
=========== ===================
* Number of unique alpha determinants 1390834
* Number of unique beta determinants 1390269
.. >>>>> [ RES MEM : 24.057014 GB ] [ VIRT MEM : 40.105820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59172.968549 s ] [ CPU TIME: 7410982.988374 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) 66.05053947493434
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.4645290852 0.007237 0.236E-02
1 -231.4766488302 0.007305 0.660E-04
2 -231.4767961036 0.007256 0.664E-05
3 -231.4768158892 0.007297 0.112E-05
4 -231.4768194215 0.007307 0.245E-06
5 -231.4768201071 0.007299 0.412E-07
6 -231.4768202440 0.007294 0.977E-08
7 -231.4768202739 0.007292 0.218E-08
8 -231.4768202804 0.007291 0.427E-09
9 -231.4768202817 0.007291 0.939E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 65.964531 GB ] [ VIRT MEM : 96.480835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65103.476276 s ] [ CPU TIME: 8028280.797524 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.776974 GB ] [ VIRT MEM : 39.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65107.152534 s ] [ CPU TIME: 8028284.461495 s ] <<<<< ..
* Energy of state 1 -231.4768202817439
* S^2 of state 1 0.7290905507512230E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 23.769997 GB ] [ VIRT MEM : 39.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65315.056499 s ] [ CPU TIME: 8030147.462936 s ] <<<<< ..
* Number of generators 41942993
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.459316 GB ] [ VIRT MEM : 35.462254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65328.938271 s ] [ CPU TIME: 8030659.661063 s ] <<<<< ..
* Number of selectors 41942993
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.4768202817439
.. >>>>> [ RES MEM : 28.802673 GB ] [ VIRT MEM : 42.126324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65350.897954 s ] [ CPU TIME: 8032733.371030 s ] <<<<< ..
* Number of generators 41942993
* Number of comb teeth 100
.. >>>>> [ RES MEM : 28.802673 GB ] [ VIRT MEM : 42.126324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65351.826822 s ] [ CPU TIME: 8032734.299621 s ] <<<<< ..
* Number of selectors 41942993
* pt2_n_tasks_max 870
* Number of tasks 43551362
* Number of fragmented tasks 29899
* Number of threads for PT2 128
* Memory (Gb) 77.39379238005728
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.563990 0.423E-02 0.542318 0.242E-01 0.014557 0.791E-03 3058.5246
4 -231.563196 0.297E-02 0.536270 0.175E-01 0.014439 0.546E-03 3835.0209
5 -231.563182 0.223E-02 0.538404 0.133E-01 0.014390 0.413E-03 4639.9695
6 -231.562222 0.206E-02 0.533815 0.118E-01 0.014203 0.386E-03 5450.4619
7 -231.560977 0.215E-02 0.526916 0.121E-01 0.013969 0.404E-03 6190.2997
8 -231.560748 0.186E-02 0.525283 0.106E-01 0.013936 0.349E-03 6937.9703
9 -231.560652 0.164E-02 0.525275 0.929E-02 0.013911 0.307E-03 7723.2339
10 -231.560173 0.154E-02 0.521925 0.897E-02 0.013841 0.283E-03 8008.4209
11 -231.560073 0.139E-02 0.521121 0.812E-02 0.013827 0.254E-03 8198.3555
12 -231.560499 0.134E-02 0.523140 0.768E-02 0.013913 0.248E-03 8804.2898
13 -231.560181 0.127E-02 0.521386 0.728E-02 0.013853 0.236E-03 9194.8182
14 -231.560945 0.141E-02 0.526247 0.835E-02 0.013974 0.251E-03 9894.6405
15 -231.560899 0.131E-02 0.526271 0.777E-02 0.013957 0.234E-03 10468.6286
16 -231.560444 0.131E-02 0.523433 0.781E-02 0.013883 0.231E-03 10499.1896
17 -231.560764 0.127E-02 0.526075 0.780E-02 0.013918 0.220E-03 10782.8220
18 -231.560417 0.125E-02 0.523783 0.771E-02 0.013864 0.214E-03 11360.2503
19 -231.560442 0.118E-02 0.524171 0.729E-02 0.013861 0.203E-03 12062.8469
20 -231.560348 0.112E-02 0.523839 0.692E-02 0.013839 0.194E-03 12729.7649
21 -231.559873 0.117E-02 0.520978 0.718E-02 0.013759 0.201E-03 12803.5575
22 -231.559794 0.112E-02 0.520483 0.687E-02 0.013748 0.192E-03 13176.5165
23 -231.559637 0.108E-02 0.519608 0.662E-02 0.013721 0.186E-03 13462.1127
24 -231.559481 0.105E-02 0.518529 0.643E-02 0.013697 0.179E-03 13903.0302
25 -231.559188 0.105E-02 0.516724 0.643E-02 0.013647 0.179E-03 14183.1943
26 -231.559247 0.101E-02 0.517294 0.620E-02 0.013652 0.172E-03 14309.0362
27 -231.559385 0.978E-03 0.518222 0.604E-02 0.013671 0.167E-03 14942.4121
28 -231.559370 0.943E-03 0.518168 0.581E-02 0.013667 0.161E-03 15585.3364
29 -231.559738 0.983E-03 0.520550 0.610E-02 0.013726 0.166E-03 16191.7586
30 -231.560023 0.992E-03 0.522474 0.620E-02 0.013769 0.166E-03 16750.3890
31 -231.559692 0.102E-02 0.520185 0.643E-02 0.013720 0.168E-03 16889.9711
32 -231.559667 0.983E-03 0.519992 0.623E-02 0.013718 0.163E-03 17473.5564
33 -231.559605 0.954E-03 0.519688 0.604E-02 0.013704 0.158E-03 17704.9710
34 -231.559507 0.931E-03 0.519151 0.587E-02 0.013686 0.155E-03 18316.6378
35 -231.559462 0.905E-03 0.518700 0.572E-02 0.013683 0.151E-03 18497.3814
36 -231.559694 0.910E-03 0.520202 0.576E-02 0.013718 0.151E-03 18804.7588
37 -231.559514 0.903E-03 0.519170 0.569E-02 0.013688 0.150E-03 18972.6043
38 -231.559385 0.888E-03 0.518148 0.564E-02 0.013672 0.146E-03 19057.7606
39 -231.559436 0.865E-03 0.518541 0.549E-02 0.013678 0.142E-03 19332.9533
40 -231.559333 0.850E-03 0.517884 0.540E-02 0.013661 0.140E-03 19608.5042
41 -231.559665 0.893E-03 0.520124 0.572E-02 0.013710 0.145E-03 20147.6521
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