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Ec/output/pyrazine.nofci.out

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Master : irene4928
Slaves : irene4934,irene4935,irene4930,irene4943,irene4929,irene4941,irene4939,irene4942,irene4940
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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 pyrazine
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 12/05/2021 09:54:23
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : pyrazine
Task server running : tcp://10.131.6.29:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000276 s ] [ CPU TIME: 0.022347 s ] <<<<< ..
* mo_num 104
MO map initialized: 14908530
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016346 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.080030 s ] [ CPU TIME: 0.305121 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016602 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.222933 s ] [ CPU TIME: 18.455709 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016602 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.280198 s ] [ CPU TIME: 25.729011 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016602 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.296435 s ] [ CPU TIME: 27.791377 s ] <<<<< ..
AO map initialized : 18638565
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016842 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.450740 s ] [ CPU TIME: 47.379669 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016842 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.451801 s ] [ CPU TIME: 47.516188 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016842 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.452894 s ] [ CPU TIME: 47.655503 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016949 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.555667 s ] [ CPU TIME: 60.655280 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016991 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.699634 s ] [ CPU TIME: 78.913447 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.716983 s ] [ CPU TIME: 81.069670 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.718576 s ] [ CPU TIME: 81.271779 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017193 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.857654 s ] [ CPU TIME: 98.927605 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019669 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.980319 s ] [ CPU TIME: 110.698808 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019669 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.983314 s ] [ CPU TIME: 111.083490 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019928 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.163059 s ] [ CPU TIME: 133.901005 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019932 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.228076 s ] [ CPU TIME: 142.158885 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019947 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.419709 s ] [ CPU TIME: 166.493275 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
N 7.000000 -1.410893 0.000000 0.000000
N 7.000000 1.410893 0.000000 0.000000
C 6.000000 -0.695926 1.128146 0.000000
C 6.000000 -0.695926 -1.128146 0.000000
C 6.000000 0.695926 1.128146 0.000000
C 6.000000 0.695926 -1.128146 0.000000
H 1.000000 -1.244806 2.057184 0.000000
H 1.000000 -1.244806 -2.057184 0.000000
H 1.000000 1.244806 2.057184 0.000000
H 1.000000 1.244806 -2.057184 0.000000
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0791 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 113.836784362793 MB
Number of AO integrals : 9730229
cpu time : 511.346126000000 s
wall time : 4.37047982215881 s ( x 116.999996981434 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.160805 GB ] [ VIRT MEM : 8.943295 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.668706 s ] [ CPU TIME: 539.187471 s ] <<<<< ..
Read mo_coef
Buffers : 39.22267 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.084873 GB ] [ VIRT MEM : 12.854969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.829698 s ] [ CPU TIME: 554.096386 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.084873 GB ] [ VIRT MEM : 12.854969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.830566 s ] [ CPU TIME: 554.212921 s ] <<<<< ..
10.00000 % in 2.59565401077271 s 130.081115722656 MB
Molecular integrals provided:
Size of MO map 130.543819427490 MB
Number of MO integrals: 7816315
cpu time : 333.351004000000 s
wall time : 3.24669909477234 s ( x 102.673821709177 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.563755 GB ] [ VIRT MEM : 9.459717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.964376 s ] [ CPU TIME: 878.925467 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.563755 GB ] [ VIRT MEM : 9.459717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.003438 s ] [ CPU TIME: 883.886416 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.563755 GB ] [ VIRT MEM : 9.459717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.047363 s ] [ CPU TIME: 889.464135 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.563755 GB ] [ VIRT MEM : 9.459717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.048194 s ] [ CPU TIME: 889.570289 s ] <<<<< ..
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.566692 GB ] [ VIRT MEM : 9.462704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.052075 s ] [ CPU TIME: 890.065821 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.567436 GB ] [ VIRT MEM : 9.462704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.054304 s ] [ CPU TIME: 890.349859 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.567436 GB ] [ VIRT MEM : 9.462704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.055310 s ] [ CPU TIME: 890.478060 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.569195 GB ] [ VIRT MEM : 11.589664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.305390 s ] [ CPU TIME: 921.258668 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.569195 GB ] [ VIRT MEM : 11.589664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.306242 s ] [ CPU TIME: 921.350148 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.569195 GB ] [ VIRT MEM : 11.589664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.320728 s ] [ CPU TIME: 922.842701 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.577049 GB ] [ VIRT MEM : 11.649773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.341894 s ] [ CPU TIME: 925.528506 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.577049 GB ] [ VIRT MEM : 11.649773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.358679 s ] [ CPU TIME: 927.676574 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.577049 GB ] [ VIRT MEM : 11.649773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.359728 s ] [ CPU TIME: 927.810409 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.577763 GB ] [ VIRT MEM : 11.649773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.378923 s ] [ CPU TIME: 930.266528 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.577938 GB ] [ VIRT MEM : 11.649773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.380198 s ] [ CPU TIME: 930.429038 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.577938 GB ] [ VIRT MEM : 11.649773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.380448 s ] [ CPU TIME: 930.461385 s ] <<<<< ..
* Nuclear repulsion energy 209.0820441706551
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.577938 GB ] [ VIRT MEM : 11.649773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.381438 s ] [ CPU TIME: 930.586905 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.583530 GB ] [ VIRT MEM : 11.657593 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.558049 s ] [ CPU TIME: 953.017684 s ] <<<<< ..
Starting slaves
.. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.657726 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.105631 s ] [ CPU TIME: 1036.029495 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.107948 s ] [ CPU TIME: 1036.195316 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.108931 s ] [ CPU TIME: 1036.320657 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.109861 s ] [ CPU TIME: 1036.439614 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.110955 s ] [ CPU TIME: 1036.580284 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.111984 s ] [ CPU TIME: 1036.711582 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.113156 s ] [ CPU TIME: 1036.859775 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.114298 s ] [ CPU TIME: 1037.005387 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.115636 s ] [ CPU TIME: 1037.171742 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.116695 s ] [ CPU TIME: 1037.308536 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.631569 GB ] [ VIRT MEM : 11.707634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.130468 s ] [ CPU TIME: 1038.985245 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.631569 GB ] [ VIRT MEM : 11.707634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.131070 s ] [ CPU TIME: 1039.062879 s ] <<<<< ..
* Energy of state 1 -262.7001219491380
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.631729 GB ] [ VIRT MEM : 11.707821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.599337 s ] [ CPU TIME: 1111.078914 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.631729 GB ] [ VIRT MEM : 11.707821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.600485 s ] [ CPU TIME: 1111.226153 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.631729 GB ] [ VIRT MEM : 11.707821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.601802 s ] [ CPU TIME: 1111.394666 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.631729 GB ] [ VIRT MEM : 11.707821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.602818 s ] [ CPU TIME: 1111.522888 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.632484 GB ] [ VIRT MEM : 11.720718 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.603663 s ] [ CPU TIME: 1111.629530 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.632698 GB ] [ VIRT MEM : 11.724720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.605078 s ] [ CPU TIME: 1111.810979 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7001219491380
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 98
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.636623 GB ] [ VIRT MEM : 11.728214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.652372 s ] [ CPU TIME: 1115.905332 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.636692 GB ] [ VIRT MEM : 11.728214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.837093 s ] [ CPU TIME: 1137.268157 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.636692 GB ] [ VIRT MEM : 11.728214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.837619 s ] [ CPU TIME: 1137.268430 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.636692 GB ] [ VIRT MEM : 11.728214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.838150 s ] [ CPU TIME: 1137.268670 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.636692 GB ] [ VIRT MEM : 11.728214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.838659 s ] [ CPU TIME: 1137.268894 s ] <<<<< ..
Overlap of perturbed states:
0.575447759869734
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.4068282446996923E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.70012195
# PT2 -1.12331904 0.00000000
# rPT2 -0.71301574 0.00000000
#
# E+PT2 -263.82344099 0.00000000
# E+rPT2 -263.41313768 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.700121949138
Variance = 2.77234447643407 +/- 0.000000000000000E+000
PT norm = 0.758582731064802 +/- 0.000000000000000E+000
PT2 = -1.12331904253604 +/- 0.000000000000000E+000
rPT2 = -0.713015735049774 +/- 0.000000000000000E+000
E+PT2 = -263.823440991674 +/- 0.000000000000000E+000
E+rPT2 = -263.413137684188 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.636990 GB ] [ VIRT MEM : 11.728214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.213318 s ] [ CPU TIME: 1137.645160 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 209.082044170655
Ven = -1031.96135590677
Vee = 297.553985375383
Vecp = 0.000000000000000E+000
T = 262.625204411593
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.646122 GB ] [ VIRT MEM : 11.775135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.617681 s ] [ CPU TIME: 1188.891806 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.646126 GB ] [ VIRT MEM : 11.775135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.630268 s ] [ CPU TIME: 1190.485526 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.646126 GB ] [ VIRT MEM : 11.775135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.647495 s ] [ CPU TIME: 1192.665014 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.646126 GB ] [ VIRT MEM : 11.775135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.516385 s ] [ CPU TIME: 1262.515610 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.646935 GB ] [ VIRT MEM : 11.775135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.520718 s ] [ CPU TIME: 1263.051538 s ] <<<<< ..
* Energy of state 1 -262.7349625782450
* S^2 of state 1 0.2740653151885348E-01
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.647141 GB ] [ VIRT MEM : 11.775135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.033981 s ] [ CPU TIME: 1295.739283 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 : 1.647141 GB ] [ VIRT MEM : 11.775135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.034407 s ] [ CPU TIME: 1295.796113 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7349625782450
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.464338042996885
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4337416113211148E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.73496258
# PT2 -1.03191856 0.00000000
# rPT2 -0.70469968 0.00000000
#
# E+PT2 -263.76688114 0.00000000
# E+rPT2 -263.43966226 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 2.740653151885348E-002
E = -262.734962578245
Variance = 2.70983218200978 +/- 0.000000000000000E+000
PT norm = 0.681423541563458 +/- 0.000000000000000E+000
PT2 = -1.03191855751895 +/- 0.000000000000000E+000
rPT2 = -0.704699684921826 +/- 0.000000000000000E+000
E+PT2 = -263.766881135764 +/- 0.000000000000000E+000
E+rPT2 = -263.439662263167 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.05042110172
Vee = 297.540367947432
Vecp = 0.000000000000000E+000
T = 262.693046405393
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7130 -265.68734742
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.654953 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.225680 s ] [ CPU TIME: 1416.898031 s ] <<<<< ..
* Energy of state 1 -262.7504259831183
* S^2 of state 1 0.3333224756174826E-01
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.655029 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.034837 s ] [ CPU TIME: 1547.707722 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 8
* Number of unique alpha determinants 8
.. >>>>> [ RES MEM : 1.655029 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.035473 s ] [ CPU TIME: 1547.772311 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7504259831183
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.434153511476529
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6403600054082363E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.75042598
# PT2 -0.99390915 0.00000000
# rPT2 -0.69302842 0.00000000
#
# E+PT2 -263.74433513 0.00000000
# E+rPT2 -263.44345441 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 3.333224756174826E-002
E = -262.750425983118
Variance = 2.67141430640636 +/- 0.000000000000000E+000
PT norm = 0.658903264126479 +/- 0.000000000000000E+000
PT2 = -0.993909145837702 +/- 0.000000000000000E+000
rPT2 = -0.693028422608975 +/- 0.000000000000000E+000
E+PT2 = -263.744335128956 +/- 0.000000000000000E+000
E+rPT2 = -263.443454405727 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.09515121414
Vee = 297.531202935152
Vecp = 0.000000000000000E+000
T = 262.731478125216
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7047 -263.66862821
-0.7130 -264.44498488
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.656975 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.491894 s ] [ CPU TIME: 1678.780787 s ] <<<<< ..
* Energy of state 1 -262.7760070120900
* S^2 of state 1 0.2650505124361160E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.659618 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.704083 s ] [ CPU TIME: 1824.064941 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 : 1.659729 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.704844 s ] [ CPU TIME: 1824.142466 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7760070120900
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.376293311737741
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9726773807081292E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.77600701
# PT2 -0.93239644 0.00000000
# rPT2 -0.67746928 0.00000000
#
# E+PT2 -263.70840345 0.00000000
# E+rPT2 -263.45347629 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 2.650505124361160E-002
E = -262.776007012090
Variance = 2.61173614570625 +/- 0.000000000000000E+000
PT norm = 0.613427511396205 +/- 0.000000000000000E+000
PT2 = -0.932396439266002 +/- 0.000000000000000E+000
rPT2 = -0.677469280213776 +/- 0.000000000000000E+000
E+PT2 = -263.708403451356 +/- 0.000000000000000E+000
E+rPT2 = -263.453476292304 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.16188323984
Vee = 297.518587804534
Vecp = 0.000000000000000E+000
T = 262.785244252564
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6930 -263.88984483
-0.7047 -263.80156042
-0.7130 -264.13076523
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.665688 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.789346 s ] [ CPU TIME: 1976.485320 s ] <<<<< ..
* Energy of state 1 -262.7949251865341
* S^2 of state 1 0.1646682535374713E-01
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.665730 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.345487 s ] [ CPU TIME: 2042.910522 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 19
* Number of unique alpha determinants 19
.. >>>>> [ RES MEM : 1.665730 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.345973 s ] [ CPU TIME: 2042.974025 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7949251865341
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.350760126666476
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1216056681017171
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.79492519
# PT2 -0.89680237 0.00000000
# rPT2 -0.66392422 0.00000000
#
# E+PT2 -263.69172755 0.00000000
# E+rPT2 -263.45884941 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.646682535374713E-002
E = -262.794925186534
Variance = 2.56966814929024 +/- 0.000000000000000E+000
PT norm = 0.592250054171779 +/- 0.000000000000000E+000
PT2 = -0.896802365636343 +/- 0.000000000000000E+000
rPT2 = -0.663924221578520 +/- 0.000000000000000E+000
E+PT2 = -263.691727552170 +/- 0.000000000000000E+000
E+rPT2 = -263.458849408113 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.17678222403
Vee = 297.499207365582
Vecp = 0.000000000000000E+000
T = 262.800605501262
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6775 -263.72221790
-0.6930 -263.81255995
-0.7047 -263.78641524
-0.7130 -263.99578745
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.668911 GB ] [ VIRT MEM : 11.935711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.555565 s ] [ CPU TIME: 2172.561845 s ] <<<<< ..
* Energy of state 1 -262.8184206317185
* S^2 of state 1 0.1564005190301399E-01
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.668930 GB ] [ VIRT MEM : 11.935711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.922819 s ] [ CPU TIME: 2247.346856 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 33
* Number of unique alpha determinants 33
.. >>>>> [ RES MEM : 1.668930 GB ] [ VIRT MEM : 11.935711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.923375 s ] [ CPU TIME: 2247.420175 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8184206317185
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.323372898084946
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1517133819615768
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.81842063
# PT2 -0.85397120 0.00000000
# rPT2 -0.64529899 0.00000000
#
# E+PT2 -263.67239183 0.00000000
# E+rPT2 -263.46371962 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.564005190301399E-002
E = -262.818420631719
Variance = 2.50978683477571 +/- 0.000000000000000E+000
PT norm = 0.568658859145750 +/- 0.000000000000000E+000
PT2 = -0.853971198403243 +/- 0.000000000000000E+000
rPT2 = -0.645298992928619 +/- 0.000000000000000E+000
E+PT2 = -263.672391830122 +/- 0.000000000000000E+000
E+rPT2 = -263.463719624647 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.18337515067
Vee = 297.470250164900
Vecp = 0.000000000000000E+000
T = 262.812660183399
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6639 -263.63245558
-0.6775 -263.66726377
-0.6930 -263.73523960
-0.7047 -263.74076959
-0.7130 -263.88241521
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.671333 GB ] [ VIRT MEM : 12.113598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.708508 s ] [ CPU TIME: 2407.154551 s ] <<<<< ..
* Energy of state 1 -262.8474353115444
* S^2 of state 1 0.2562950966914788E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.671352 GB ] [ VIRT MEM : 12.113598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.084554 s ] [ CPU TIME: 2454.245500 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 59
* Number of unique alpha determinants 59
.. >>>>> [ RES MEM : 1.671352 GB ] [ VIRT MEM : 12.113598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.085206 s ] [ CPU TIME: 2454.329975 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8474353115444
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.293647189132483
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1880233145764198
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.84743531
# PT2 -0.80684140 0.00000000
# rPT2 -0.62369509 0.00000000
#
# E+PT2 -263.65427671 0.00000000
# E+rPT2 -263.47113040 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 2.562950966914788E-002
E = -262.847435311544
Variance = 2.44536923719697 +/- 0.000000000000000E+000
PT norm = 0.541892230182795 +/- 0.000000000000000E+000
PT2 = -0.806841400762269 +/- 0.000000000000000E+000
rPT2 = -0.623695090547319 +/- 0.000000000000000E+000
E+PT2 = -263.654276712307 +/- 0.000000000000000E+000
E+rPT2 = -263.471130402092 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.19340724666
Vee = 297.430971450712
Vecp = 0.000000000000000E+000
T = 262.832956313753
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6453 -263.68507626
-0.6639 -263.66190139
-0.6775 -263.67092893
-0.6930 -263.70893322
-0.7047 -263.71807218
-0.7130 -263.81461968
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.678684 GB ] [ VIRT MEM : 12.327065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.531850 s ] [ CPU TIME: 2647.583350 s ] <<<<< ..
* Energy of state 1 -262.8859364464823
* S^2 of state 1 0.3003234228932776E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.678684 GB ] [ VIRT MEM : 12.327065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.876523 s ] [ CPU TIME: 2677.949823 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 104
* Number of unique alpha determinants 104
.. >>>>> [ RES MEM : 1.678684 GB ] [ VIRT MEM : 12.327065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.877179 s ] [ CPU TIME: 2678.034614 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8859364464823
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.258753629633464
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2362619017048735
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.88593645
# PT2 -0.74433039 0.00000000
# rPT2 -0.59132333 0.00000000
#
# E+PT2 -263.63026683 0.00000000
# E+rPT2 -263.47725978 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 3.003234228932776E-002
E = -262.885936446482
Variance = 2.34452734357463 +/- 0.000000000000000E+000
PT norm = 0.508678316456937 +/- 0.000000000000000E+000
PT2 = -0.744330387636228 +/- 0.000000000000000E+000
rPT2 = -0.591323329771029 +/- 0.000000000000000E+000
E+PT2 = -263.630266834119 +/- 0.000000000000000E+000
E+rPT2 = -263.477259776253 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.19934692162
Vee = 297.371013959731
Vecp = 0.000000000000000E+000
T = 262.860352344752
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6237 -263.58922285
-0.6453 -263.62325815
-0.6639 -263.63062731
-0.6775 -263.64187829
-0.6930 -263.66889655
-0.7047 -263.68099335
-0.7130 -263.74653391
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.699665 GB ] [ VIRT MEM : 12.860458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.261662 s ] [ CPU TIME: 2925.178408 s ] <<<<< ..
* Energy of state 1 -262.9342865568317
* S^2 of state 1 0.4225228297942978E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.699749 GB ] [ VIRT MEM : 12.860458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.723029 s ] [ CPU TIME: 2983.469318 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 196
* Number of unique alpha determinants 196
.. >>>>> [ RES MEM : 1.699749 GB ] [ VIRT MEM : 12.860458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.723803 s ] [ CPU TIME: 2983.570261 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.9342865568317
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.223174117452199
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2956825034512980
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.93428656
# PT2 -0.67384649 0.00000000
# rPT2 -0.55089989 0.00000000
#
# E+PT2 -263.60813305 0.00000000
# E+rPT2 -263.48518645 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 4.225228297942978E-002
E = -262.934286556832
Variance = 2.21940354696251 +/- 0.000000000000000E+000
PT norm = 0.472413079256067 +/- 0.000000000000000E+000
PT2 = -0.673846491351723 +/- 0.000000000000000E+000
rPT2 = -0.550899893757813 +/- 0.000000000000000E+000
E+PT2 = -263.608133048183 +/- 0.000000000000000E+000
E+rPT2 = -263.485186450589 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.18498212850
Vee = 297.284117896923
Vecp = 0.000000000000000E+000
T = 262.884533504093
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5913 -263.59321299
-0.6237 -263.59159149
-0.6453 -263.60692652
-0.6639 -263.61409687
-0.6775 -263.62290545
-0.6930 -263.64133705
-0.7047 -263.65211971
=========== ===================
* Number of unique alpha determinants 328
* Number of unique beta determinants 329
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.704906 GB ] [ VIRT MEM : 12.907345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.886687 s ] [ CPU TIME: 3217.608771 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.704906 GB ] [ VIRT MEM : 12.907345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.891471 s ] [ CPU TIME: 3218.220775 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.704906 GB ] [ VIRT MEM : 12.907345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.892285 s ] [ CPU TIME: 3218.325032 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.704906 GB ] [ VIRT MEM : 12.907345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.893092 s ] [ CPU TIME: 3218.427335 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.704906 GB ] [ VIRT MEM : 12.907345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.894458 s ] [ CPU TIME: 3218.601772 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.704906 GB ] [ VIRT MEM : 12.907345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.894750 s ] [ CPU TIME: 3218.638764 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1280
* Number of threads for diagonalization 128
* Memory(Gb) 0.3663368523120880E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -262.9342865568 0.042252 0.255E-01
1 -262.9922554366 0.047858 0.270E-03
2 -262.9927588353 0.048509 0.804E-05
3 -262.9927736916 0.048441 0.189E-06
4 -262.9927740597 0.048430 0.583E-08
5 -262.9927740706 0.048428 0.170E-09
6 -262.9927740709 0.048427 0.349E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.705997 GB ] [ VIRT MEM : 12.908401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.910689 s ] [ CPU TIME: 3220.669549 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.705997 GB ] [ VIRT MEM : 12.908401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.911141 s ] [ CPU TIME: 3220.729918 s ] <<<<< ..
* Energy of state 1 -262.9927740709174
* S^2 of state 1 0.4842731351820719E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.706242 GB ] [ VIRT MEM : 12.908401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.082473 s ] [ CPU TIME: 3304.146975 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 72
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.706242 GB ] [ VIRT MEM : 12.908401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.087293 s ] [ CPU TIME: 3304.761882 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.9927740709174
.. >>>>> [ RES MEM : 1.706242 GB ] [ VIRT MEM : 12.908401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.089173 s ] [ CPU TIME: 3305.002880 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 72
.. >>>>> [ RES MEM : 1.706242 GB ] [ VIRT MEM : 12.908401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.093338 s ] [ CPU TIME: 3305.533483 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) 0.3493706732988357E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.587127 0.485E-03 2.069194 0.116E-02 0.185351 0.188E-03 1.4903
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.185468271394313
-------
.. >>>>> [ RES MEM : 1.727734 GB ] [ VIRT MEM : 12.924042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.957887 s ] [ CPU TIME: 3539.069359 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 72
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.727734 GB ] [ VIRT MEM : 12.924042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.962477 s ] [ CPU TIME: 3539.662770 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3661976189162292
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.99277407
# PT2 -0.59452675 0.00030901
# rPT2 -0.50151216 0.00026066
#
# E+PT2 -263.58730082 0.00030901
# E+rPT2 -263.49428623 0.00026066
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 4.842731351820719E-002
E = -262.992774070917
Variance = 2.06848288884469 +/- 9.850591494014029E-004
PT norm = 0.430660273759158 +/- 1.220140374797887E-004
PT2 = -0.594526753808251 +/- 3.090064325849429E-004
rPT2 = -0.501512160345706 +/- 2.606619173548177E-004
E+PT2 = -263.587300824726 +/- 3.090064325849429E-004
E+rPT2 = -263.494286231263 +/- 2.606619173548177E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.15680668662
Vee = 297.178673048944
Vecp = 0.000000000000000E+000
T = 262.903315396108
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5509 -263.58669077
-0.5913 -263.58934445
-0.6237 -263.58968626
-0.6453 -263.59821457
-0.6639 -263.60360766
-0.6775 -263.61004782
-0.6930 -263.62260706
=========== ===================
* Number of unique alpha determinants 576
* Number of unique beta determinants 575
.. >>>>> [ RES MEM : 1.731533 GB ] [ VIRT MEM : 12.924042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.008661 s ] [ CPU TIME: 3678.413491 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) 0.6752762943506241E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -262.9927740709 0.048427 0.272E-01
1 -263.0599249515 0.050427 0.505E-03
2 -263.0606179810 0.049618 0.942E-05
3 -263.0606362956 0.049413 0.323E-06
4 -263.0606368926 0.049410 0.108E-07
5 -263.0606369125 0.049413 0.334E-09
6 -263.0606369131 0.049414 0.110E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.733791 GB ] [ VIRT MEM : 12.927731 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.058219 s ] [ CPU TIME: 3684.734138 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.733791 GB ] [ VIRT MEM : 12.927731 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.058467 s ] [ CPU TIME: 3684.767621 s ] <<<<< ..
* Energy of state 1 -263.0606369131116
* S^2 of state 1 0.4941379223558884E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.733810 GB ] [ VIRT MEM : 12.926498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.238087 s ] [ CPU TIME: 3827.774634 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 93
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.734066 GB ] [ VIRT MEM : 12.926498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.243060 s ] [ CPU TIME: 3828.074690 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -263.0606369131116
.. >>>>> [ RES MEM : 1.734127 GB ] [ VIRT MEM : 12.926498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.245742 s ] [ CPU TIME: 3828.416306 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 93
.. >>>>> [ RES MEM : 1.734127 GB ] [ VIRT MEM : 12.926498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.247777 s ] [ CPU TIME: 3828.679486 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) 0.5949132591485977E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.569635 0.921E-03 1.890663 0.206E-02 0.148135 0.318E-03 2.4298
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.148223710352501
-------
.. >>>>> [ RES MEM : 1.786160 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.083101 s ] [ CPU TIME: 4183.832394 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 93
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.786236 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.086076 s ] [ CPU TIME: 4184.219006 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4464157175055928
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.06063691
# PT2 -0.50921341 0.00034963
# rPT2 -0.44347927 0.00030450
#
# E+PT2 -263.56985032 0.00034963
# E+rPT2 -263.50411618 0.00030450
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.941379223558884E-002
E = -263.060636913112
Variance = 1.89065342221843 +/- 1.080917048927611E-003
PT norm = 0.384998325129475 +/- 1.681197215123953E-004
PT2 = -0.509213408452030 +/- 3.496306145262662E-004
rPT2 = -0.443479266157727 +/- 3.044969472185265E-004
E+PT2 = -263.569850321564 +/- 3.496306145262662E-004
E+rPT2 = -263.504116179269 +/- 3.044969472185265E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.14218483741
Vee = 297.071649119026
Vecp = 0.000000000000000E+000
T = 262.927854634615
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5015 -263.57923527
-0.5509 -263.58230001
-0.5913 -263.58489148
-0.6237 -263.58605117
-0.6453 -263.59151883
-0.6639 -263.59556088
-0.6775 -263.60029845
=========== ===================
* Number of unique alpha determinants 1029
* Number of unique beta determinants 1029
.. >>>>> [ RES MEM : 1.789528 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.456179 s ] [ CPU TIME: 4311.387569 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) 0.1271634548902512E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.0606369131 0.049414 0.269E-01
1 -263.1331710729 0.043714 0.308E-03
2 -263.1338119487 0.043522 0.658E-05
3 -263.1338259437 0.043432 0.174E-06
4 -263.1338263177 0.043411 0.649E-08
5 -263.1338263317 0.043410 0.283E-09
6 -263.1338263324 0.043410 0.103E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.794296 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.492307 s ] [ CPU TIME: 4316.008340 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.794296 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.492568 s ] [ CPU TIME: 4316.044212 s ] <<<<< ..
* Energy of state 1 -263.1338263324107
* S^2 of state 1 0.4340967257508528E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.794388 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.249642 s ] [ CPU TIME: 4452.568017 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.794605 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.252445 s ] [ CPU TIME: 4452.929413 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -263.1338263324107
.. >>>>> [ RES MEM : 1.794605 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.255010 s ] [ CPU TIME: 4453.258296 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.794605 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.256109 s ] [ CPU TIME: 4453.398596 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) 0.1085988000035286
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.561170 0.136E-02 1.705714 0.839E-02 0.115108 0.292E-03 4.2040
21 -263.560633 0.220E-03 1.702366 0.132E-02 0.115018 0.451E-04 5.2822
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.114996470103044
-------
.. >>>>> [ RES MEM : 1.899281 GB ] [ VIRT MEM : 13.093552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.068921 s ] [ CPU TIME: 5194.144553 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.899281 GB ] [ VIRT MEM : 13.093552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.070145 s ] [ CPU TIME: 5194.306160 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5295519338500612
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.13382633
# PT2 -0.42674440 0.00020266
# rPT2 -0.38273161 0.00018176
#
# E+PT2 -263.56057073 0.00020266
# E+rPT2 -263.51655795 0.00018176
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.340967257508528E-002
E = -263.133826332411
Variance = 1.70234142138070 +/- 1.241656594535272E-003
PT norm = 0.339111294567202 +/- 5.856229888081297E-005
PT2 = -0.426744397347085 +/- 2.026632396216337E-004
rPT2 = -0.382731612870171 +/- 1.817613284487836E-004
E+PT2 = -263.560570729758 +/- 2.026632396216337E-004
E+rPT2 = -263.516557945281 +/- 1.817613284487836E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.13207709998
Vee = 296.960596941660
Vecp = 0.000000000000000E+000
T = 262.955609655259
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4435 -263.59494545
-0.5015 -263.58803050
-0.5509 -263.58689701
-0.5913 -263.58731962
-0.6237 -263.58759684
-0.6453 -263.59081016
-0.6639 -263.59346213
=========== ===================
* Number of unique alpha determinants 1847
* Number of unique beta determinants 1846
.. >>>>> [ RES MEM : 1.899933 GB ] [ VIRT MEM : 13.093552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.271558 s ] [ CPU TIME: 5325.330303 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) 0.2418160438537598E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.1338263324 0.043410 0.246E-01
1 -263.2073331938 0.036306 0.254E-03
2 -263.2079694722 0.036049 0.621E-05
3 -263.2079843999 0.035939 0.222E-06
4 -263.2079848892 0.035920 0.812E-08
5 -263.2079849078 0.035918 0.314E-09
6 -263.2079849086 0.035918 0.119E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.907619 GB ] [ VIRT MEM : 13.103340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.340760 s ] [ CPU TIME: 5334.173592 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.905197 GB ] [ VIRT MEM : 13.098446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.341457 s ] [ CPU TIME: 5334.269647 s ] <<<<< ..
* Energy of state 1 -263.2079849085583
* S^2 of state 1 0.3591815850639023E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.905277 GB ] [ VIRT MEM : 13.098446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.461550 s ] [ CPU TIME: 5433.516282 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.905277 GB ] [ VIRT MEM : 13.098446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.465865 s ] [ CPU TIME: 5434.068672 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -263.2079849085583
.. >>>>> [ RES MEM : 1.906902 GB ] [ VIRT MEM : 13.098446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.469710 s ] [ CPU TIME: 5434.559372 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.903294 GB ] [ VIRT MEM : 13.094536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.471385 s ] [ CPU TIME: 5434.776328 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10602
* Number of fragmented tasks 362
* Number of threads for PT2 128
* Memory (Gb) 0.2068796485662460
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.556446 0.204E-02 1.505954 0.926E-02 0.086384 0.493E-03 4.1827
17 -263.556821 0.480E-03 1.504106 0.224E-02 0.086611 0.117E-03 5.2806
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.657282363561233E-002
-------
.. >>>>> [ RES MEM : 2.125645 GB ] [ VIRT MEM : 13.312790 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.306648 s ] [ CPU TIME: 6177.936907 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.125645 GB ] [ VIRT MEM : 13.312790 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.307925 s ] [ CPU TIME: 6178.104721 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6114104137295331
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.20798491
# PT2 -0.34872746 0.00044296
# rPT2 -0.32094256 0.00040767
#
# E+PT2 -263.55671237 0.00044296
# E+rPT2 -263.52892747 0.00040767
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 3.591815850639023E-002
E = -263.207984908558
Variance = 1.50392437981691 +/- 2.154259227637108E-003
PT norm = 0.294232601245362 +/- 1.779035582040154E-004
PT2 = -0.348727463773335 +/- 4.429621822269912E-004
rPT2 = -0.320942560118991 +/- 4.076691157660877E-004
E+PT2 = -263.556712372332 +/- 4.429621822269912E-004
E+rPT2 = -263.528927468677 +/- 4.076691157660877E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.12138324864
Vee = 296.848360818408
Vecp = 0.000000000000000E+000
T = 262.982993351019
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3827 -263.59317682
-0.4435 -263.59395675
-0.5015 -263.59062576
-0.5509 -263.58933826
-0.5913 -263.58915607
-0.6237 -263.58907803
-0.6453 -263.59104776
=========== ===================
* Number of unique alpha determinants 3219
* Number of unique beta determinants 3220
.. >>>>> [ RES MEM : 2.129593 GB ] [ VIRT MEM : 13.308880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.666492 s ] [ CPU TIME: 6300.437914 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) 0.4573165252804756E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.2079849086 0.035918 0.215E-01
1 -263.2798346685 0.026074 0.594E-03
2 -263.2807902231 0.025671 0.264E-04
3 -263.2808400137 0.025671 0.699E-06
4 -263.2808417309 0.025664 0.198E-07
5 -263.2808417799 0.025663 0.665E-09
6 -263.2808417815 0.025662 0.277E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.143192 GB ] [ VIRT MEM : 13.335266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.790871 s ] [ CPU TIME: 6316.350549 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.140743 GB ] [ VIRT MEM : 13.330372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.791629 s ] [ CPU TIME: 6316.452079 s ] <<<<< ..
* Energy of state 1 -263.2808417815448
* S^2 of state 1 0.2566243864360235E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.142197 GB ] [ VIRT MEM : 13.330372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.508174 s ] [ CPU TIME: 6485.839213 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.143452 GB ] [ VIRT MEM : 13.330372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.522137 s ] [ CPU TIME: 6487.234566 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -263.2808417815448
.. >>>>> [ RES MEM : 2.144772 GB ] [ VIRT MEM : 13.334106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.529541 s ] [ CPU TIME: 6488.182961 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.141037 GB ] [ VIRT MEM : 13.330372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.531259 s ] [ CPU TIME: 6488.403555 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21404
* Number of fragmented tasks 462
* Number of threads for PT2 128
* Memory (Gb) 0.4033750280737877
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.557786 0.126E-02 1.291873 0.499E-02 0.063293 0.310E-03 5.5135
16 -263.558282 0.403E-03 1.298056 0.283E-02 0.063271 0.795E-04 6.5418
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.332445339388275E-002
-------
.. >>>>> [ RES MEM : 2.492981 GB ] [ VIRT MEM : 13.665054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.652686 s ] [ CPU TIME: 7395.960967 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.492981 GB ] [ VIRT MEM : 13.665054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.653909 s ] [ CPU TIME: 7396.121765 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6887713181060797
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.28084178
# PT2 -0.27763299 0.00036269
# rPT2 -0.26109904 0.00034109
#
# E+PT2 -263.55847477 0.00036269
# E+rPT2 -263.54194082 0.00034109
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 2.566243864360235E-002
E = -263.280841781545
Variance = 1.29869949178616 +/- 2.552137524445898E-003
PT norm = 0.251643504573201 +/- 1.443485879918137E-004
PT2 = -0.277632993356390 +/- 3.626893809066106E-004
rPT2 = -0.261099039404436 +/- 3.410900405318348E-004
E+PT2 = -263.558474774901 +/- 3.626893809066106E-004
E+rPT2 = -263.541940820949 +/- 3.410900405318348E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.12891248383
Vee = 296.749773348295
Vecp = 0.000000000000000E+000
T = 263.016253183334
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3209 -263.59871846
-0.3827 -263.59623847
-0.4435 -263.59563710
-0.5015 -263.59322991
-0.5509 -263.59190974
-0.5913 -263.59140727
-0.6237 -263.59109429
=========== ===================
* Number of unique alpha determinants 5797
* Number of unique beta determinants 5798
.. >>>>> [ RES MEM : 2.496044 GB ] [ VIRT MEM : 13.665054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.498925 s ] [ CPU TIME: 7514.389029 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) 0.8794992789626122E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.2808417815 0.025662 0.168E-01
1 -263.3421832329 0.015188 0.717E-03
2 -263.3432290837 0.014757 0.188E-04
3 -263.3432727973 0.014688 0.810E-06
4 -263.3432747413 0.014684 0.377E-07
5 -263.3432748259 0.014685 0.183E-08
6 -263.3432748301 0.014685 0.836E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.523483 GB ] [ VIRT MEM : 13.718777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.890355 s ] [ CPU TIME: 7564.459751 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.508896 GB ] [ VIRT MEM : 13.686543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.892765 s ] [ CPU TIME: 7564.772399 s ] <<<<< ..
* Energy of state 1 -263.3432748300759
* S^2 of state 1 0.1468479827910868E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.489071 GB ] [ VIRT MEM : 13.665936 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.132326 s ] [ CPU TIME: 7683.505448 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.489071 GB ] [ VIRT MEM : 13.665936 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.145573 s ] [ CPU TIME: 7685.201306 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -263.3432748300759
.. >>>>> [ RES MEM : 2.491142 GB ] [ VIRT MEM : 13.669670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.181473 s ] [ CPU TIME: 7689.796166 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.487408 GB ] [ VIRT MEM : 13.665936 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.183334 s ] [ CPU TIME: 7690.035132 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 51719
* Number of fragmented tasks 9088
* Number of threads for PT2 128
* Memory (Gb) 0.7963657870888710
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.562102 0.733E-03 1.111306 0.296E-03 0.045899 0.259E-03 7.5407
15 -263.563343 0.358E-03 1.115005 0.259E-02 0.046166 0.899E-04 8.9951
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.616273360527065E-002
-------
.. >>>>> [ RES MEM : 3.112301 GB ] [ VIRT MEM : 14.278622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.748654 s ] [ CPU TIME: 8904.167216 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.112301 GB ] [ VIRT MEM : 14.278622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.750297 s ] [ CPU TIME: 8904.384083 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7528496004741531
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.34327483
# PT2 -0.21989297 0.00034208
# rPT2 -0.21019002 0.00032699
#
# E+PT2 -263.56316780 0.00034208
# E+rPT2 -263.55346485 0.00032699
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 1.468479827910868E-002
E = -263.343274830076
Variance = 1.11312444808899 +/- 2.618672287288162E-003
PT norm = 0.214855145633682 +/- 1.923374605761213E-004
PT2 = -0.219892969161672 +/- 3.420795693838210E-004
rPT2 = -0.210190023117991 +/- 3.269850458206932E-004
E+PT2 = -263.563167799238 +/- 3.420795693838210E-004
E+rPT2 = -263.553464853194 +/- 3.269850458206932E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.15584471334
Vee = 296.675362328334
Vecp = 0.000000000000000E+000
T = 263.055163384278
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2611 -263.60104457
-0.3209 -263.59991971
-0.3827 -263.59809543
-0.4435 -263.59722799
-0.5015 -263.59531450
-0.5509 -263.59407644
-0.5913 -263.59345353
=========== ===================
* Number of unique alpha determinants 11218
* Number of unique beta determinants 11216
.. >>>>> [ RES MEM : 3.120247 GB ] [ VIRT MEM : 14.278622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.241752 s ] [ CPU TIME: 9016.958495 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) 0.1737721972167492
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.3432748301 0.014685 0.108E-01
1 -263.3861010744 0.007469 0.351E-03
2 -263.3868778688 0.007263 0.101E-04
3 -263.3869073907 0.007238 0.473E-06
4 -263.3869086905 0.007235 0.259E-07
5 -263.3869087597 0.007236 0.145E-08
6 -263.3869087636 0.007236 0.857E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.188610 GB ] [ VIRT MEM : 14.386055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.276494 s ] [ CPU TIME: 9148.975309 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.159386 GB ] [ VIRT MEM : 14.321594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.280389 s ] [ CPU TIME: 9149.477131 s ] <<<<< ..
* Energy of state 1 -263.3869087636203
* S^2 of state 1 0.7235847540116185E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.116402 GB ] [ VIRT MEM : 14.277390 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 134.853111 s ] [ CPU TIME: 9303.095111 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.118702 GB ] [ VIRT MEM : 14.277390 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 134.870960 s ] [ CPU TIME: 9305.097043 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -263.3869087636203
.. >>>>> [ RES MEM : 3.134254 GB ] [ VIRT MEM : 14.290913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 134.888513 s ] [ CPU TIME: 9307.341713 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.134254 GB ] [ VIRT MEM : 14.290913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 134.890047 s ] [ CPU TIME: 9307.540256 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 109740
* Number of fragmented tasks 12059
* Number of threads for PT2 128
* Memory (Gb) 1.582347305119038
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.566753 0.555E-03 0.967909 0.658E-02 0.035432 0.998E-04 8.0868
5 -263.565602 0.866E-03 0.962202 0.610E-02 0.035185 0.176E-03 9.3122
6 -263.566065 0.896E-03 0.967973 0.809E-02 0.035169 0.137E-03 10.7823
7 -263.566519 0.888E-03 0.971134 0.754E-02 0.035239 0.136E-03 12.0860
8 -263.566714 0.825E-03 0.971188 0.645E-02 0.035298 0.149E-03 13.6146
9 -263.566791 0.728E-03 0.970735 0.568E-02 0.035344 0.139E-03 14.8588
11 -263.566836 0.593E-03 0.970097 0.477E-02 0.035381 0.115E-03 16.0762
13 -263.566164 0.645E-03 0.965298 0.477E-02 0.035279 0.128E-03 18.2078
14 -263.566537 0.708E-03 0.967355 0.488E-02 0.035350 0.139E-03 19.3383
17 -263.566484 0.574E-03 0.966133 0.399E-02 0.035368 0.111E-03 21.2997
18 -263.566568 0.547E-03 0.966535 0.378E-02 0.035385 0.106E-03 22.5984
19 -263.566510 0.518E-03 0.966601 0.362E-02 0.035359 0.103E-03 23.6734
20 -263.566478 0.492E-03 0.966450 0.343E-02 0.035351 0.977E-04 25.0525
22 -263.566579 0.474E-03 0.967011 0.328E-02 0.035365 0.949E-04 26.1517
24 -263.566608 0.444E-03 0.967846 0.313E-02 0.035348 0.887E-04 27.5056
26 -263.566741 0.426E-03 0.968664 0.296E-02 0.035369 0.812E-04 28.7592
27 -263.566783 0.412E-03 0.969104 0.288E-02 0.035370 0.781E-04 29.9503
28 -263.566975 0.442E-03 0.969479 0.280E-02 0.035429 0.956E-04 31.0457
29 -263.567052 0.433E-03 0.969885 0.273E-02 0.035443 0.934E-04 32.1762
30 -263.567017 0.420E-03 0.969528 0.266E-02 0.035441 0.903E-04 33.2911
32 -263.566860 0.412E-03 0.969146 0.251E-02 0.035394 0.899E-04 34.7520
34 -263.567025 0.418E-03 0.969912 0.244E-02 0.035428 0.929E-04 36.6846
36 -263.567112 0.433E-03 0.970317 0.257E-02 0.035448 0.920E-04 37.8671
38 -263.567032 0.409E-03 0.969780 0.253E-02 0.035434 0.833E-04 39.0043
40 -263.566983 0.401E-03 0.969111 0.253E-02 0.035437 0.803E-04 40.1309
41 -263.566975 0.426E-03 0.969197 0.261E-02 0.035429 0.853E-04 41.1671
42 -263.567028 0.419E-03 0.969630 0.259E-02 0.035435 0.834E-04 42.2064
43 -263.566993 0.411E-03 0.969486 0.253E-02 0.035427 0.819E-04 43.2330
45 -263.567036 0.387E-03 0.969388 0.248E-02 0.035445 0.756E-04 44.4143
47 -263.567138 0.373E-03 0.970047 0.244E-02 0.035460 0.705E-04 45.5607
49 -263.567093 0.365E-03 0.969713 0.239E-02 0.035454 0.687E-04 46.9859
51 -263.567078 0.369E-03 0.969545 0.237E-02 0.035453 0.711E-04 48.0527
53 -263.567031 0.353E-03 0.969181 0.228E-02 0.035447 0.672E-04 49.1222
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.544274861008734E-002
-------
.. >>>>> [ RES MEM : 4.278309 GB ] [ VIRT MEM : 15.438648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.175122 s ] [ CPU TIME: 15723.003164 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.278309 GB ] [ VIRT MEM : 15.438648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.177245 s ] [ CPU TIME: 15723.277193 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7972357628433375
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.38690876
# PT2 -0.18010339 0.00034700
# rPT2 -0.17393853 0.00033512
#
# E+PT2 -263.56701216 0.00034700
# E+rPT2 -263.56084730 0.00033512
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 7.235847540116185E-003
E = -263.386908763620
Variance = 0.969086849373584 +/- 2.238788362801896E-003
PT norm = 0.188262446096101 +/- 1.755997614864485E-004
PT2 = -0.180103393197171 +/- 3.469964581099747E-004
rPT2 = -0.173938533481383 +/- 3.351189223892491E-004
E+PT2 = -263.567012156817 +/- 3.469964581099747E-004
E+rPT2 = -263.560847297102 +/- 3.351189223892491E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.16723626121
Vee = 296.617555016646
Vecp = 0.000000000000000E+000
T = 263.080728310288
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2102 -263.59626905
-0.2611 -263.59886948
-0.3209 -263.59903780
-0.3827 -263.59807520
-0.4435 -263.59747193
-0.5015 -263.59604495
-0.5509 -263.59502840
=========== ===================
* Number of unique alpha determinants 22253
* Number of unique beta determinants 22254
.. >>>>> [ RES MEM : 4.221802 GB ] [ VIRT MEM : 15.376701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.459978 s ] [ CPU TIME: 15818.166561 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) 0.3464455269277096
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.3869087636 0.007236 0.608E-02
1 -263.4117642981 0.004187 0.213E-03
2 -263.4123447595 0.004182 0.156E-04
3 -263.4123867094 0.004249 0.135E-05
4 -263.4123902611 0.004255 0.102E-06
5 -263.4123905510 0.004258 0.105E-07
6 -263.4123905813 0.004260 0.135E-08
7 -263.4123905854 0.004260 0.196E-09
8 -263.4123905860 0.004260 0.225E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.326553 GB ] [ VIRT MEM : 15.547920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188.433372 s ] [ CPU TIME: 16070.725488 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.175346 GB ] [ VIRT MEM : 15.333065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188.447158 s ] [ CPU TIME: 16072.492926 s ] <<<<< ..
* Energy of state 1 -263.4123905860216
* S^2 of state 1 0.4259582899128600E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.176693 GB ] [ VIRT MEM : 15.333065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.368874 s ] [ CPU TIME: 16236.149531 s ] <<<<< ..
* Number of generators 163838
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.176693 GB ] [ VIRT MEM : 15.333065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.409045 s ] [ CPU TIME: 16241.289428 s ] <<<<< ..
* Number of selectors 163838
* pt2_n_tasks_max 17
* PT2 Energy denominator -263.4123905860216
.. >>>>> [ RES MEM : 4.197575 GB ] [ VIRT MEM : 15.354557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.446066 s ] [ CPU TIME: 16246.026113 s ] <<<<< ..
* Number of generators 163838
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.197643 GB ] [ VIRT MEM : 15.354557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.448711 s ] [ CPU TIME: 16246.363492 s ] <<<<< ..
* Number of selectors 163838
* pt2_n_tasks_max 17
* Number of tasks 214879
* Number of fragmented tasks 14184
* Number of threads for PT2 128
* Memory (Gb) 3.154310272112489
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.572011 0.327E-02 0.899970 0.138E-01 0.029869 0.879E-03 6.6184
28 -263.570504 0.574E-03 0.890485 0.291E-02 0.029606 0.133E-03 7.7562
33 -263.570813 0.515E-03 0.892392 0.276E-02 0.029654 0.115E-03 8.7874
43 -263.570650 0.404E-03 0.890715 0.218E-02 0.029645 0.901E-04 10.1265
51 -263.570660 0.343E-03 0.890877 0.203E-02 0.029642 0.742E-04 11.2704
62 -263.570726 0.306E-03 0.890795 0.182E-02 0.029667 0.624E-04 12.3548
74 -263.570736 0.254E-03 0.891179 0.154E-02 0.029660 0.509E-04 13.3585
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.966310900119173E-002
-------
.. >>>>> [ RES MEM : 3.973465 GB ] [ VIRT MEM : 15.105408 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206.882925 s ] [ CPU TIME: 18034.959911 s ] <<<<< ..
* Number of generators 163838
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.973465 GB ] [ VIRT MEM : 15.105408 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206.885493 s ] [ CPU TIME: 18035.289374 s ] <<<<< ..
* Number of selectors 163838
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8218133576732228
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.41239059
# PT2 -0.15837106 0.00023517
# rPT2 -0.15380862 0.00022839
#
# E+PT2 -263.57076165 0.00023517
# E+rPT2 -263.56619920 0.00022839
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 4.259582899128600E-003
E = -263.412390586022
Variance = 0.891369541628762 +/- 1.517987398783495E-003
PT norm = 0.172229814495609 +/- 1.303654274923018E-004
PT2 = -0.158371059199861 +/- 2.351692757384922E-004
rPT2 = -0.153808617416124 +/- 2.283943881087615E-004
E+PT2 = -263.570761645221 +/- 2.351692757384922E-004
E+rPT2 = -263.566199203438 +/- 2.283943881087615E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.17198093335
Vee = 296.573011704333
Vecp = 0.000000000000000E+000
T = 263.104534472341
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1739 -263.60709204
-0.2102 -263.60019480
-0.2611 -263.60015342
-0.3209 -263.59982523
-0.3827 -263.59888433
-0.4435 -263.59825458
-0.5015 -263.59700589
=========== ===================
* Number of unique alpha determinants 40685
* Number of unique beta determinants 40682
.. >>>>> [ RES MEM : 4.041012 GB ] [ VIRT MEM : 15.171680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.387679 s ] [ CPU TIME: 18247.615095 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) 0.6726808175444603
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4123905860 0.004260 0.365E-02
1 -263.4275556316 0.003976 0.210E-03
2 -263.4280284649 0.004088 0.209E-04
3 -263.4280887166 0.004198 0.247E-05
4 -263.4280956013 0.004226 0.242E-06
5 -263.4280962542 0.004234 0.247E-07
6 -263.4280963211 0.004237 0.316E-08
7 -263.4280963292 0.004238 0.398E-09
8 -263.4280963303 0.004238 0.484E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.340118 GB ] [ VIRT MEM : 15.601379 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 213.081938 s ] [ CPU TIME: 18721.328850 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.037476 GB ] [ VIRT MEM : 15.171680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 213.108577 s ] [ CPU TIME: 18724.738398 s ] <<<<< ..
* Energy of state 1 -263.4280963302558
* S^2 of state 1 0.4238311949911852E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.036201 GB ] [ VIRT MEM : 15.171680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 219.595541 s ] [ CPU TIME: 18855.705740 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.990467 GB ] [ VIRT MEM : 15.117950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 219.671606 s ] [ CPU TIME: 18865.439791 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -263.4280963302558
.. >>>>> [ RES MEM : 4.025597 GB ] [ VIRT MEM : 15.157017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 219.736973 s ] [ CPU TIME: 18873.806461 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.025833 GB ] [ VIRT MEM : 15.157017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 219.742074 s ] [ CPU TIME: 18874.458285 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 408712
* Number of fragmented tasks 15617
* Number of threads for PT2 128
* Memory (Gb) 6.298236413300037
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.571378 0.412E-02 0.828421 0.277E-01 0.025961 0.702E-03 6.0145
7 -263.572385 0.206E-02 0.831281 0.132E-01 0.026242 0.368E-03 7.1069
9 -263.571903 0.157E-02 0.828943 0.100E-01 0.026150 0.283E-03 8.4382
12 -263.572454 0.119E-02 0.831267 0.745E-02 0.026287 0.223E-03 9.6003
15 -263.572191 0.102E-02 0.830641 0.625E-02 0.026203 0.198E-03 11.7531
20 -263.571804 0.829E-03 0.829630 0.493E-02 0.026092 0.163E-03 13.2310
24 -263.571952 0.713E-03 0.831272 0.439E-02 0.026105 0.139E-03 14.5561
28 -263.571901 0.652E-03 0.832055 0.394E-02 0.026059 0.127E-03 15.7484
30 -263.572154 0.634E-03 0.833774 0.386E-02 0.026104 0.123E-03 17.2659
34 -263.572046 0.558E-03 0.832907 0.343E-02 0.026084 0.105E-03 18.4894
36 -263.572234 0.542E-03 0.833905 0.331E-02 0.026121 0.103E-03 19.5447
42 -263.572308 0.465E-03 0.833742 0.286E-02 0.026154 0.889E-04 20.5969
45 -263.572520 0.432E-03 0.835459 0.272E-02 0.026177 0.803E-04 21.7143
50 -263.572728 0.397E-03 0.837033 0.264E-02 0.026205 0.703E-04 22.8921
56 -263.573084 0.421E-03 0.839201 0.264E-02 0.026263 0.777E-04 24.4507
65 -263.573037 0.394E-03 0.839130 0.247E-02 0.026251 0.726E-04 25.4596
69 -263.573104 0.384E-03 0.839752 0.247E-02 0.026255 0.697E-04 26.4639
76 -263.573278 0.359E-03 0.840679 0.230E-02 0.026290 0.657E-04 27.4760
84 -263.573328 0.323E-03 0.840969 0.210E-02 0.026299 0.582E-04 28.6679
86 -263.573355 0.316E-03 0.841107 0.206E-02 0.026305 0.570E-04 29.7945
98 -263.573154 0.295E-03 0.839997 0.192E-02 0.026267 0.529E-04 30.8014
109 -263.573010 0.279E-03 0.838929 0.184E-02 0.026248 0.493E-04 32.1899
114 -263.572978 0.268E-03 0.838733 0.178E-02 0.026242 0.465E-04 33.7296
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.623657774274195E-002
-------
.. >>>>> [ RES MEM : 4.566433 GB ] [ VIRT MEM : 15.669617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255.332560 s ] [ CPU TIME: 23306.761886 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.566433 GB ] [ VIRT MEM : 15.669617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255.344886 s ] [ CPU TIME: 23308.338231 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8370772889289803
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.42809633
# PT2 -0.14482806 0.00026993
# rPT2 -0.14112541 0.00026303
#
# E+PT2 -263.57292439 0.00026993
# E+rPT2 -263.56922174 0.00026303
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 4.238311949911852E-003
E = -263.428096330256
Variance = 0.838213725167044 +/- 1.764611817765436E-003
PT norm = 0.161977090178648 +/- 1.464747140941237E-004
PT2 = -0.144828059109651 +/- 2.699299720292991E-004
rPT2 = -0.141125411284996 +/- 2.630289914466150E-004
E+PT2 = -263.572924389365 +/- 2.699299720292991E-004
E+rPT2 = -263.569221741541 +/- 2.630289914466150E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.18822421799
Vee = 296.544693408489
Vecp = 0.000000000000000E+000
T = 263.133390308589
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1538 -263.60285337
-0.1739 -263.60546264
-0.2102 -263.60126752
-0.2611 -263.60076256
-0.3209 -263.60029732
-0.3827 -263.59940837
-0.4435 -263.59879029
=========== ===================
* Number of unique alpha determinants 68422
* Number of unique beta determinants 68435
.. >>>>> [ RES MEM : 4.707298 GB ] [ VIRT MEM : 15.828033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 260.129302 s ] [ CPU TIME: 23622.779897 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) 1.277323111891747
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4280963303 0.004238 0.277E-02
1 -263.4401616622 0.004646 0.145E-03
2 -263.4404804341 0.004744 0.166E-04
3 -263.4405293851 0.004860 0.256E-05
4 -263.4405366307 0.004890 0.317E-06
5 -263.4405374917 0.004898 0.313E-07
6 -263.4405375843 0.004901 0.424E-08
7 -263.4405375951 0.004903 0.637E-09
8 -263.4405375968 0.004903 0.103E-09
9 -263.4405375971 0.004904 0.122E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.325603 GB ] [ VIRT MEM : 16.651134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 269.279883 s ] [ CPU TIME: 24782.493335 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.691025 GB ] [ VIRT MEM : 15.791748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 269.331497 s ] [ CPU TIME: 24789.098912 s ] <<<<< ..
* Energy of state 1 -263.4405375970750
* S^2 of state 1 0.4903540200383876E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.685913 GB ] [ VIRT MEM : 15.783779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 277.658861 s ] [ CPU TIME: 24936.953162 s ] <<<<< ..
* Number of generators 655358
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.574242 GB ] [ VIRT MEM : 15.650291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 277.850576 s ] [ CPU TIME: 24961.490112 s ] <<<<< ..
* Number of selectors 655358
* pt2_n_tasks_max 66
* PT2 Energy denominator -263.4405375970750
.. >>>>> [ RES MEM : 4.648289 GB ] [ VIRT MEM : 15.733807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 278.025517 s ] [ CPU TIME: 24983.881343 s ] <<<<< ..
* Number of generators 655358
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.648289 GB ] [ VIRT MEM : 15.733807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 278.034610 s ] [ CPU TIME: 24985.042933 s ] <<<<< ..
* Number of selectors 655358
* pt2_n_tasks_max 66
* Number of tasks 809316
* Number of fragmented tasks 16658
* Number of threads for PT2 128
* Memory (Gb) 12.58615480609238
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.575010 0.362E-02 0.804921 0.244E-01 0.023477 0.565E-03 8.8696
4 -263.574403 0.249E-02 0.798392 0.177E-01 0.023464 0.372E-03 11.0846
5 -263.575217 0.206E-02 0.800961 0.135E-01 0.023664 0.353E-03 13.1467
6 -263.575252 0.165E-02 0.802281 0.109E-01 0.023631 0.290E-03 14.8740
7 -263.575181 0.139E-02 0.801761 0.911E-02 0.023623 0.243E-03 16.7540
8 -263.575123 0.116E-02 0.801775 0.761E-02 0.023597 0.207E-03 18.8306
9 -263.574868 0.105E-02 0.800228 0.686E-02 0.023550 0.188E-03 20.2494
10 -263.575566 0.118E-02 0.804378 0.746E-02 0.023670 0.208E-03 21.4804
12 -263.575366 0.125E-02 0.803469 0.757E-02 0.023629 0.221E-03 24.0022
14 -263.574973 0.116E-02 0.800395 0.711E-02 0.023584 0.204E-03 25.6297
15 -263.575429 0.116E-02 0.803598 0.731E-02 0.023647 0.198E-03 27.4005
18 -263.575568 0.103E-02 0.804197 0.635E-02 0.023678 0.179E-03 28.7391
19 -263.575477 0.976E-03 0.803297 0.605E-02 0.023672 0.169E-03 30.5457
20 -263.575402 0.928E-03 0.802835 0.575E-02 0.023662 0.161E-03 33.1727
24 -263.574906 0.832E-03 0.799779 0.497E-02 0.023577 0.149E-03 34.9752
25 -263.575008 0.804E-03 0.800293 0.480E-02 0.023598 0.145E-03 37.1328
28 -263.575015 0.738E-03 0.799680 0.433E-02 0.023619 0.138E-03 38.7360
29 -263.574893 0.723E-03 0.799187 0.421E-02 0.023592 0.136E-03 41.4968
32 -263.574652 0.667E-03 0.797624 0.394E-02 0.023557 0.125E-03 44.1845
34 -263.574641 0.650E-03 0.797327 0.381E-02 0.023562 0.124E-03 45.7945
35 -263.574664 0.631E-03 0.797088 0.371E-02 0.023577 0.122E-03 47.0752
38 -263.574421 0.600E-03 0.795651 0.356E-02 0.023538 0.114E-03 48.5856
41 -263.574560 0.562E-03 0.796518 0.334E-02 0.023558 0.107E-03 50.7713
43 -263.574737 0.552E-03 0.797810 0.331E-02 0.023581 0.104E-03 53.1597
45 -263.574722 0.536E-03 0.797771 0.320E-02 0.023576 0.998E-04 54.5682
47 -263.574753 0.525E-03 0.798069 0.313E-02 0.023579 0.973E-04 55.6384
48 -263.574679 0.513E-03 0.797117 0.313E-02 0.023581 0.946E-04 56.8943
51 -263.574739 0.512E-03 0.797421 0.308E-02 0.023596 0.959E-04 58.3049
54 -263.574825 0.489E-03 0.798106 0.295E-02 0.023608 0.923E-04 59.8197
56 -263.574883 0.468E-03 0.798616 0.283E-02 0.023613 0.886E-04 61.9453
63 -263.574918 0.444E-03 0.798263 0.266E-02 0.023637 0.844E-04 63.3466
67 -263.574957 0.430E-03 0.798796 0.259E-02 0.023634 0.807E-04 64.4201
69 -263.574920 0.419E-03 0.798485 0.254E-02 0.023630 0.784E-04 66.4704
74 -263.575038 0.401E-03 0.798928 0.243E-02 0.023660 0.754E-04 67.4844
78 -263.575225 0.404E-03 0.799706 0.242E-02 0.023700 0.760E-04 69.5076
80 -263.575252 0.395E-03 0.799811 0.236E-02 0.023705 0.743E-04 71.1377
85 -263.575207 0.390E-03 0.799533 0.230E-02 0.023698 0.743E-04 74.5673
94 -263.575139 0.366E-03 0.798944 0.216E-02 0.023692 0.693E-04 76.5005
101 -263.575223 0.345E-03 0.799649 0.205E-02 0.023700 0.649E-04 77.7521
103 -263.575172 0.341E-03 0.799216 0.204E-02 0.023694 0.639E-04 78.8501
107 -263.575198 0.331E-03 0.799629 0.198E-02 0.023692 0.620E-04 80.1925
111 -263.575257 0.321E-03 0.799948 0.192E-02 0.023702 0.604E-04 81.5050
114 -263.575194 0.315E-03 0.799461 0.190E-02 0.023693 0.590E-04 82.5734
118 -263.575097 0.312E-03 0.798801 0.188E-02 0.023681 0.581E-04 83.7354
121 -263.575150 0.310E-03 0.799073 0.185E-02 0.023690 0.583E-04 85.0582
122 -263.575169 0.308E-03 0.799191 0.184E-02 0.023694 0.579E-04 86.3609
127 -263.575128 0.298E-03 0.798784 0.178E-02 0.023691 0.561E-04 87.4640
131 -263.575175 0.297E-03 0.799045 0.176E-02 0.023700 0.556E-04 88.8060
136 -263.575175 0.290E-03 0.799181 0.172E-02 0.023696 0.541E-04 94.2491
153 -263.575150 0.261E-03 0.798871 0.154E-02 0.023694 0.489E-04 99.2321
154 -263.575158 0.259E-03 0.798953 0.154E-02 0.023694 0.486E-04 100.5869
175 -263.575210 0.250E-03 0.798813 0.148E-02 0.023715 0.465E-04 101.6112
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.370791024012261E-002
-------
.. >>>>> [ RES MEM : 3.683792 GB ] [ VIRT MEM : 14.832375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 383.312388 s ] [ CPU TIME: 38110.421606 s ] <<<<< ..
* Number of generators 655358
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.644566 GB ] [ VIRT MEM : 14.789631 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 383.357180 s ] [ CPU TIME: 38116.154023 s ] <<<<< ..
* Number of selectors 655358
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8486764558608303
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.44053760
# PT2 -0.13462265 0.00024667
# rPT2 -0.13150494 0.00024096
#
# E+PT2 -263.57516024 0.00024667
# E+rPT2 -263.57204254 0.00024096
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 4.903540200383876E-003
E = -263.440537597075
Variance = 0.798446096492172 +/- 1.465165082433968E-003
PT norm = 0.153973732305620 +/- 1.496649332837200E-004
PT2 = -0.134622647842685 +/- 2.466730687426430E-004
rPT2 = -0.131504940516781 +/- 2.409604011800426E-004
E+PT2 = -263.575160244918 +/- 2.466730687426430E-004
E+rPT2 = -263.572042537592 +/- 2.409604011800426E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.19749220486
Vee = 296.517200609551
Vecp = 0.000000000000000E+000
T = 263.157709827574
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1411 -263.61060080
-0.1538 -263.60622124
-0.1739 -263.60627703
-0.2102 -263.60253006
-0.2611 -263.60158599
-0.3209 -263.60093579
-0.3827 -263.60002691
=========== ===================
* Number of unique alpha determinants 112011
* Number of unique beta determinants 112000
.. >>>>> [ RES MEM : 3.630669 GB ] [ VIRT MEM : 14.784214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 387.831441 s ] [ CPU TIME: 38556.364286 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) 2.424019411206245
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4405375971 0.004904 0.247E-02
1 -263.4517939602 0.005470 0.175E-03
2 -263.4520542119 0.005554 0.133E-04
3 -263.4520959249 0.005693 0.246E-05
4 -263.4521029046 0.005735 0.353E-06
5 -263.4521039573 0.005737 0.440E-07
6 -263.4521040865 0.005738 0.560E-08
7 -263.4521041017 0.005739 0.770E-09
8 -263.4521041037 0.005740 0.115E-09
9 -263.4521041040 0.005740 0.201E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.172733 GB ] [ VIRT MEM : 16.821251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 409.778838 s ] [ CPU TIME: 40928.456629 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.903236 GB ] [ VIRT MEM : 15.102489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 409.881292 s ] [ CPU TIME: 40941.569180 s ] <<<<< ..
* Energy of state 1 -263.4521041040346
* S^2 of state 1 0.5740399990075765E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.720230 GB ] [ VIRT MEM : 14.882366 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 419.271208 s ] [ CPU TIME: 41132.367895 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.567299 GB ] [ VIRT MEM : 14.714855 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 419.683120 s ] [ CPU TIME: 41184.292191 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
* PT2 Energy denominator -263.4521041040346
.. >>>>> [ RES MEM : 3.772320 GB ] [ VIRT MEM : 14.938560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 420.075818 s ] [ CPU TIME: 41234.552722 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.782139 GB ] [ VIRT MEM : 14.949306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 420.097197 s ] [ CPU TIME: 41237.288200 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
* Number of tasks 1561727
* Number of fragmented tasks 17490
* Number of threads for PT2 128
* Memory (Gb) 25.16199172981083
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.579042 0.137E-02 0.767498 0.972E-02 0.021872 0.236E-03 43.4873
4 -263.578089 0.135E-02 0.763199 0.787E-02 0.021640 0.296E-03 53.5922
5 -263.576683 0.181E-02 0.753483 0.120E-01 0.021440 0.306E-03 64.8626
6 -263.576167 0.155E-02 0.750524 0.102E-01 0.021338 0.268E-03 74.3948
7 -263.576633 0.139E-02 0.753358 0.902E-02 0.021423 0.241E-03 83.9501
8 -263.576408 0.122E-02 0.750819 0.820E-02 0.021419 0.206E-03 92.9455
9 -263.577073 0.127E-02 0.755068 0.843E-02 0.021526 0.212E-03 103.8731
10 -263.576823 0.116E-02 0.754090 0.758E-02 0.021470 0.197E-03 108.9615
12 -263.577113 0.981E-03 0.756249 0.651E-02 0.021519 0.172E-03 117.6074
13 -263.576987 0.910E-03 0.755448 0.603E-02 0.021494 0.160E-03 121.1851
14 -263.577203 0.870E-03 0.757104 0.582E-02 0.021519 0.150E-03 129.6585
15 -263.577176 0.809E-03 0.756760 0.543E-02 0.021514 0.140E-03 135.6022
17 -263.577422 0.740E-03 0.758047 0.501E-02 0.021560 0.127E-03 139.0054
18 -263.577428 0.697E-03 0.758582 0.475E-02 0.021548 0.120E-03 145.5842
19 -263.577408 0.660E-03 0.758293 0.450E-02 0.021553 0.114E-03 157.7751
20 -263.578051 0.903E-03 0.761847 0.558E-02 0.021671 0.161E-03 161.2379
21 -263.578134 0.863E-03 0.762559 0.535E-02 0.021681 0.153E-03 162.5689
22 -263.578291 0.838E-03 0.763648 0.524E-02 0.021707 0.147E-03 166.4038
23 -263.578630 0.871E-03 0.765825 0.547E-02 0.021762 0.151E-03 171.3920
25 -263.578782 0.817E-03 0.767261 0.518E-02 0.021770 0.139E-03 174.8617
26 -263.578903 0.794E-03 0.767959 0.503E-02 0.021790 0.135E-03 179.5737
27 -263.578797 0.771E-03 0.767726 0.484E-02 0.021763 0.133E-03 186.4328
28 -263.578835 0.744E-03 0.767832 0.467E-02 0.021774 0.128E-03 194.1683
29 -263.578749 0.722E-03 0.767324 0.453E-02 0.021759 0.125E-03 196.8151
30 -263.578549 0.726E-03 0.766247 0.451E-02 0.021720 0.127E-03 206.7269
32 -263.578451 0.678E-03 0.765921 0.420E-02 0.021693 0.119E-03 214.3491
33 -263.578529 0.662E-03 0.766146 0.408E-02 0.021713 0.117E-03 216.0089
34 -263.578281 0.690E-03 0.764432 0.431E-02 0.021677 0.120E-03 222.7428
35 -263.578304 0.670E-03 0.764915 0.421E-02 0.021673 0.116E-03 225.0597
36 -263.578301 0.650E-03 0.765102 0.408E-02 0.021666 0.113E-03 231.3413
38 -263.578560 0.654E-03 0.766389 0.401E-02 0.021721 0.117E-03 232.9106
39 -263.578404 0.656E-03 0.765307 0.405E-02 0.021698 0.116E-03 236.4419
40 -263.578465 0.646E-03 0.765827 0.402E-02 0.021705 0.114E-03 238.5784
41 -263.578588 0.643E-03 0.766859 0.405E-02 0.021719 0.112E-03 243.4178
42 -263.578670 0.632E-03 0.767282 0.398E-02 0.021735 0.110E-03 248.1147
43 -263.578788 0.629E-03 0.767823 0.392E-02 0.021759 0.110E-03 254.4059
44 -263.578783 0.612E-03 0.767834 0.382E-02 0.021757 0.108E-03 256.5412
45 -263.578751 0.599E-03 0.767653 0.374E-02 0.021752 0.105E-03 258.4043
46 -263.578591 0.606E-03 0.766557 0.380E-02 0.021728 0.106E-03 259.4680
47 -263.578623 0.593E-03 0.766611 0.372E-02 0.021739 0.104E-03 267.1228
48 -263.578667 0.583E-03 0.766928 0.366E-02 0.021746 0.102E-03 268.2320
50 -263.578553 0.568E-03 0.766197 0.358E-02 0.021727 0.991E-04 273.1120
51 -263.578504 0.559E-03 0.765979 0.351E-02 0.021717 0.977E-04 276.8892
52 -263.578392 0.551E-03 0.765378 0.345E-02 0.021697 0.966E-04 279.9120
54 -263.578288 0.541E-03 0.764593 0.342E-02 0.021683 0.944E-04 284.7717
55 -263.578279 0.531E-03 0.764632 0.336E-02 0.021679 0.927E-04 286.3324
56 -263.578294 0.517E-03 0.764468 0.327E-02 0.021689 0.906E-04 287.5553
58 -263.578353 0.510E-03 0.764842 0.321E-02 0.021697 0.895E-04 292.4903
59 -263.578291 0.505E-03 0.764532 0.317E-02 0.021685 0.888E-04 295.3038
63 -263.578213 0.481E-03 0.763998 0.304E-02 0.021673 0.838E-04 301.1743
65 -263.578226 0.467E-03 0.763926 0.294E-02 0.021680 0.816E-04 302.3788
67 -263.578344 0.460E-03 0.764570 0.289E-02 0.021703 0.810E-04 303.8136
68 -263.578330 0.454E-03 0.764559 0.285E-02 0.021700 0.798E-04 305.6629
69 -263.578318 0.454E-03 0.764733 0.284E-02 0.021690 0.800E-04 308.4992
70 -263.578406 0.456E-03 0.765330 0.286E-02 0.021703 0.800E-04 311.1259
73 -263.578462 0.441E-03 0.765684 0.276E-02 0.021712 0.777E-04 314.4187
74 -263.578392 0.441E-03 0.765287 0.275E-02 0.021700 0.776E-04 317.8010
75 -263.578324 0.440E-03 0.764860 0.275E-02 0.021689 0.773E-04 319.1933
76 -263.578298 0.435E-03 0.764839 0.271E-02 0.021681 0.767E-04 321.3523
77 -263.578274 0.432E-03 0.764920 0.269E-02 0.021672 0.764E-04 322.7608
78 -263.578247 0.427E-03 0.764703 0.267E-02 0.021668 0.755E-04 326.2502
80 -263.578215 0.426E-03 0.764656 0.265E-02 0.021659 0.755E-04 328.3181
82 -263.578159 0.419E-03 0.764270 0.261E-02 0.021651 0.742E-04 331.8338
83 -263.578202 0.416E-03 0.764600 0.259E-02 0.021657 0.736E-04 334.5143
85 -263.578212 0.411E-03 0.764668 0.259E-02 0.021657 0.720E-04 337.0163
86 -263.578219 0.406E-03 0.764722 0.256E-02 0.021658 0.712E-04 339.7170
89 -263.578204 0.395E-03 0.764547 0.249E-02 0.021656 0.694E-04 342.5571
91 -263.578061 0.400E-03 0.763793 0.249E-02 0.021629 0.705E-04 347.8551
93 -263.577951 0.404E-03 0.763375 0.250E-02 0.021604 0.717E-04 350.0772
95 -263.577872 0.401E-03 0.763002 0.247E-02 0.021588 0.713E-04 352.5573
96 -263.577814 0.401E-03 0.762640 0.247E-02 0.021579 0.712E-04 354.5302
98 -263.577734 0.398E-03 0.762200 0.246E-02 0.021563 0.707E-04 358.8309
101 -263.577660 0.395E-03 0.761765 0.244E-02 0.021550 0.699E-04 361.3997
103 -263.577640 0.390E-03 0.761789 0.241E-02 0.021543 0.691E-04 363.5632
104 -263.577667 0.390E-03 0.762008 0.242E-02 0.021546 0.686E-04 367.7878
105 -263.577699 0.388E-03 0.762325 0.242E-02 0.021548 0.680E-04 369.5404
108 -263.577714 0.378E-03 0.762418 0.236E-02 0.021552 0.666E-04 370.8858
109 -263.577737 0.376E-03 0.762611 0.234E-02 0.021554 0.661E-04 372.9663
110 -263.577709 0.373E-03 0.762478 0.232E-02 0.021549 0.657E-04 376.9404
113 -263.577699 0.366E-03 0.762479 0.228E-02 0.021545 0.643E-04 378.1215
114 -263.577708 0.363E-03 0.762595 0.226E-02 0.021545 0.637E-04 380.2144
117 -263.577738 0.355E-03 0.762792 0.222E-02 0.021550 0.624E-04 383.3292
119 -263.577710 0.350E-03 0.762692 0.219E-02 0.021544 0.615E-04 384.4233
120 -263.577663 0.350E-03 0.762389 0.219E-02 0.021536 0.615E-04 388.7076
124 -263.577783 0.345E-03 0.763075 0.215E-02 0.021557 0.607E-04 392.1250
126 -263.577771 0.343E-03 0.762914 0.214E-02 0.021558 0.602E-04 395.4945
128 -263.577767 0.338E-03 0.762860 0.211E-02 0.021558 0.593E-04 397.1737
131 -263.577840 0.333E-03 0.763181 0.207E-02 0.021575 0.588E-04 400.2030
134 -263.577780 0.327E-03 0.762846 0.203E-02 0.021564 0.581E-04 401.5745
135 -263.577760 0.325E-03 0.762694 0.202E-02 0.021562 0.577E-04 403.5264
137 -263.577743 0.321E-03 0.762514 0.200E-02 0.021560 0.569E-04 405.3292
138 -263.577757 0.319E-03 0.762713 0.199E-02 0.021560 0.565E-04 407.9512
142 -263.577749 0.312E-03 0.762588 0.196E-02 0.021560 0.547E-04 409.9034
143 -263.577724 0.310E-03 0.762440 0.195E-02 0.021555 0.546E-04 412.0883
145 -263.577676 0.308E-03 0.762113 0.194E-02 0.021549 0.541E-04 414.1439
146 -263.577620 0.311E-03 0.761726 0.196E-02 0.021540 0.544E-04 416.6572
149 -263.577656 0.307E-03 0.762002 0.195E-02 0.021545 0.534E-04 422.8025
153 -263.577682 0.300E-03 0.762153 0.191E-02 0.021549 0.524E-04 424.8397
155 -263.577631 0.299E-03 0.761846 0.190E-02 0.021540 0.522E-04 427.6385
157 -263.577643 0.295E-03 0.761949 0.188E-02 0.021542 0.515E-04 429.0073
158 -263.577625 0.294E-03 0.761854 0.187E-02 0.021538 0.513E-04 432.7479
162 -263.577642 0.291E-03 0.762028 0.185E-02 0.021539 0.506E-04 436.0006
167 -263.577664 0.287E-03 0.762091 0.182E-02 0.021544 0.497E-04 437.4806
168 -263.577667 0.285E-03 0.762074 0.181E-02 0.021545 0.494E-04 441.7316
171 -263.577705 0.284E-03 0.762309 0.181E-02 0.021551 0.490E-04 444.2157
173 -263.577687 0.281E-03 0.762253 0.179E-02 0.021547 0.487E-04 445.3494
174 -263.577689 0.280E-03 0.762259 0.178E-02 0.021547 0.484E-04 448.4892
176 -263.577644 0.278E-03 0.761996 0.177E-02 0.021539 0.482E-04 450.5458
177 -263.577654 0.277E-03 0.762049 0.176E-02 0.021540 0.480E-04 451.8795
181 -263.577600 0.270E-03 0.761810 0.171E-02 0.021529 0.469E-04 455.5468
182 -263.577584 0.269E-03 0.761722 0.170E-02 0.021526 0.467E-04 457.6502
187 -263.577614 0.267E-03 0.762012 0.169E-02 0.021528 0.461E-04 458.7517
188 -263.577603 0.265E-03 0.761986 0.168E-02 0.021525 0.459E-04 460.0783
190 -263.577559 0.268E-03 0.761677 0.170E-02 0.021519 0.460E-04 461.1552
191 -263.577556 0.267E-03 0.761598 0.170E-02 0.021520 0.458E-04 463.3257
192 -263.577528 0.267E-03 0.761448 0.170E-02 0.021515 0.459E-04 464.6074
194 -263.577540 0.265E-03 0.761520 0.168E-02 0.021517 0.455E-04 466.2254
195 -263.577525 0.264E-03 0.761457 0.167E-02 0.021514 0.454E-04 467.7703
198 -263.577503 0.262E-03 0.761393 0.166E-02 0.021509 0.450E-04 469.3917
199 -263.577502 0.262E-03 0.761377 0.167E-02 0.021508 0.449E-04 471.8198
203 -263.577484 0.257E-03 0.761311 0.163E-02 0.021504 0.441E-04 473.9547
207 -263.577448 0.256E-03 0.761072 0.163E-02 0.021498 0.439E-04 475.6892
210 -263.577451 0.253E-03 0.761062 0.161E-02 0.021500 0.434E-04 477.1511
213 -263.577455 0.250E-03 0.761102 0.159E-02 0.021500 0.428E-04 479.0046
214 -263.577434 0.250E-03 0.760966 0.159E-02 0.021496 0.427E-04 481.4647
215 -263.577418 0.249E-03 0.760852 0.159E-02 0.021494 0.426E-04 482.8824
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.148482969887545E-002
-------
.. >>>>> [ RES MEM : 4.777756 GB ] [ VIRT MEM : 16.029221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 910.302297 s ] [ CPU TIME: 103369.424366 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.728905 GB ] [ VIRT MEM : 15.975502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 910.343735 s ] [ CPU TIME: 103374.723772 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8593262885721434
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.45210410
# PT2 -0.12526294 0.00024396
# rPT2 -0.12262829 0.00023883
#
# E+PT2 -263.57736704 0.00024396
# E+rPT2 -263.57473240 0.00023883
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 5.740399990075765E-003
E = -263.452104104035
Variance = 0.760588512492368 +/- 1.546718356930404E-003
PT norm = 0.146577043560291 +/- 1.430717856572040E-004
PT2 = -0.125262939741937 +/- 2.439608668417231E-004
rPT2 = -0.122628291776847 +/- 2.388296524321762E-004
E+PT2 = -263.577367043777 +/- 2.439608668417231E-004
E+rPT2 = -263.574732395811 +/- 2.388296524321762E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.21151639168
Vee = 296.493850316904
Vecp = 0.000000000000000E+000
T = 263.183517800087
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1315 -263.61189200
-0.1411 -263.61124200
-0.1538 -263.60817381
-0.1739 -263.60732254
-0.2102 -263.60377269
-0.2611 -263.60247424
-0.3209 -263.60164242
=========== ===================
* Number of unique alpha determinants 182400
* Number of unique beta determinants 182406
.. >>>>> [ RES MEM : 3.748444 GB ] [ VIRT MEM : 15.437340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 917.595983 s ] [ CPU TIME: 104202.882613 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) 4.629455622285604
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4521041040 0.005740 0.238E-02
1 -263.4634723621 0.006395 0.101E-03
2 -263.4636724455 0.006375 0.916E-05
3 -263.4637015360 0.006455 0.160E-05
4 -263.4637062386 0.006481 0.263E-06
5 -263.4637069684 0.006485 0.454E-07
6 -263.4637070988 0.006487 0.865E-08
7 -263.4637071240 0.006489 0.205E-08
8 -263.4637071295 0.006490 0.384E-09
9 -263.4637071305 0.006490 0.522E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.302486 GB ] [ VIRT MEM : 18.883507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 960.682463 s ] [ CPU TIME: 108914.383284 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.685253 GB ] [ VIRT MEM : 15.360054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 960.906161 s ] [ CPU TIME: 108932.536345 s ] <<<<< ..
* Energy of state 1 -263.4637071304792
* S^2 of state 1 0.6490247879917462E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.669651 GB ] [ VIRT MEM : 15.360054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 978.261256 s ] [ CPU TIME: 109175.707794 s ] <<<<< ..
* Number of generators 2621437
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.723347 GB ] [ VIRT MEM : 15.398129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 979.039328 s ] [ CPU TIME: 109253.002596 s ] <<<<< ..
* Number of selectors 2621437
* pt2_n_tasks_max 263
* PT2 Energy denominator -263.4637071304792
.. >>>>> [ RES MEM : 4.053913 GB ] [ VIRT MEM : 15.747742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 979.847138 s ] [ CPU TIME: 109354.223665 s ] <<<<< ..
* Number of generators 2621437
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.054161 GB ] [ VIRT MEM : 15.747742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 979.884627 s ] [ CPU TIME: 109359.020149 s ] <<<<< ..
* Number of selectors 2621437
* pt2_n_tasks_max 263
* Number of tasks 3040820
* Number of fragmented tasks 18013
* Number of threads for PT2 128
* Memory (Gb) 50.31359922509640
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.577281 0.157E-02 0.701725 0.143E-01 0.019118 0.177E-03 136.6416
4 -263.577260 0.105E-02 0.702528 0.960E-02 0.019074 0.126E-03 171.2304
5 -263.577005 0.850E-03 0.702853 0.739E-02 0.018993 0.128E-03 204.6798
6 -263.578228 0.146E-02 0.708122 0.820E-02 0.019252 0.292E-03 240.8170
7 -263.577291 0.157E-02 0.702725 0.888E-02 0.019078 0.305E-03 263.5380
8 -263.578536 0.186E-02 0.709515 0.104E-01 0.019307 0.353E-03 298.9617
9 -263.578384 0.164E-02 0.708398 0.917E-02 0.019290 0.311E-03 330.1357
10 -263.578455 0.146E-02 0.708306 0.814E-02 0.019311 0.276E-03 333.9923
11 -263.579202 0.152E-02 0.713567 0.912E-02 0.019419 0.273E-03 342.8053
12 -263.579127 0.139E-02 0.713732 0.830E-02 0.019391 0.250E-03 360.7305
13 -263.579294 0.129E-02 0.715238 0.776E-02 0.019406 0.231E-03 373.5892
14 -263.579053 0.122E-02 0.714062 0.728E-02 0.019356 0.219E-03 397.7016
15 -263.579006 0.113E-02 0.713607 0.678E-02 0.019353 0.204E-03 423.5699
17 -263.578879 0.104E-02 0.712432 0.635E-02 0.019341 0.183E-03 432.5311
18 -263.579134 0.101E-02 0.714120 0.622E-02 0.019376 0.177E-03 448.7474
19 -263.579351 0.993E-03 0.715328 0.613E-02 0.019417 0.173E-03 475.1969
20 -263.579233 0.949E-03 0.714501 0.587E-02 0.019400 0.165E-03 500.7067
21 -263.579251 0.902E-03 0.714918 0.560E-02 0.019394 0.157E-03 504.7718
22 -263.579395 0.870E-03 0.716564 0.553E-02 0.019397 0.150E-03 516.6621
23 -263.579544 0.845E-03 0.717775 0.543E-02 0.019414 0.145E-03 527.2892
24 -263.579455 0.814E-03 0.717352 0.521E-02 0.019394 0.140E-03 539.5498
25 -263.579315 0.789E-03 0.716243 0.509E-02 0.019378 0.134E-03 551.2560
26 -263.579295 0.758E-03 0.716265 0.489E-02 0.019371 0.129E-03 553.4802
27 -263.579309 0.729E-03 0.716554 0.471E-02 0.019368 0.124E-03 576.8373
28 -263.579082 0.739E-03 0.714507 0.499E-02 0.019349 0.121E-03 599.7671
29 -263.579158 0.717E-03 0.714969 0.483E-02 0.019363 0.118E-03 620.9745
30 -263.578983 0.714E-03 0.714004 0.477E-02 0.019330 0.118E-03 636.9790
31 -263.578971 0.691E-03 0.713989 0.458E-02 0.019326 0.116E-03 645.9064
32 -263.578923 0.671E-03 0.713828 0.444E-02 0.019312 0.113E-03 662.8944
33 -263.578955 0.651E-03 0.714183 0.431E-02 0.019314 0.109E-03 675.1522
34 -263.578885 0.637E-03 0.714177 0.418E-02 0.019291 0.108E-03 695.4920
35 -263.578948 0.622E-03 0.714241 0.406E-02 0.019308 0.106E-03 700.8511
36 -263.578861 0.610E-03 0.713508 0.401E-02 0.019300 0.104E-03 710.1550
37 -263.578688 0.615E-03 0.712584 0.398E-02 0.019267 0.106E-03 713.7667
38 -263.578815 0.612E-03 0.713391 0.396E-02 0.019289 0.106E-03 724.2659
39 -263.578823 0.596E-03 0.713570 0.386E-02 0.019285 0.103E-03 727.3242
40 -263.578922 0.590E-03 0.714505 0.388E-02 0.019293 0.101E-03 738.6095
41 -263.578981 0.578E-03 0.714883 0.380E-02 0.019303 0.986E-04 753.5826
42 -263.578979 0.562E-03 0.714926 0.372E-02 0.019300 0.953E-04 768.6855
43 -263.579029 0.551E-03 0.715077 0.364E-02 0.019315 0.942E-04 789.0415
44 -263.579236 0.577E-03 0.716535 0.384E-02 0.019344 0.967E-04 793.3759
45 -263.579198 0.568E-03 0.716014 0.380E-02 0.019346 0.945E-04 802.0948
46 -263.579002 0.594E-03 0.714832 0.393E-02 0.019313 0.992E-04 805.5923
47 -263.578989 0.582E-03 0.714794 0.384E-02 0.019311 0.970E-04 821.3058
48 -263.578808 0.598E-03 0.713807 0.389E-02 0.019277 0.101E-03 826.9096
49 -263.578915 0.594E-03 0.714270 0.385E-02 0.019302 0.101E-03 838.0349
50 -263.578789 0.595E-03 0.713531 0.384E-02 0.019280 0.101E-03 844.8368
51 -263.578857 0.587E-03 0.713797 0.377E-02 0.019295 0.101E-03 854.3082
52 -263.578887 0.572E-03 0.714013 0.366E-02 0.019298 0.986E-04 858.4600
53 -263.578892 0.561E-03 0.714339 0.361E-02 0.019291 0.970E-04 861.7952
54 -263.578928 0.552E-03 0.714522 0.354E-02 0.019298 0.954E-04 867.9735
55 -263.578951 0.542E-03 0.714507 0.348E-02 0.019305 0.939E-04 874.0258
56 -263.578928 0.533E-03 0.714527 0.341E-02 0.019296 0.926E-04 877.7586
57 -263.578859 0.524E-03 0.713950 0.337E-02 0.019289 0.908E-04 881.4395
58 -263.578834 0.516E-03 0.713593 0.333E-02 0.019289 0.892E-04 888.3259
60 -263.578745 0.507E-03 0.712993 0.329E-02 0.019279 0.868E-04 895.2158
61 -263.578760 0.499E-03 0.713102 0.324E-02 0.019282 0.854E-04 898.4784
62 -263.578844 0.498E-03 0.713699 0.324E-02 0.019294 0.849E-04 905.2508
63 -263.578823 0.490E-03 0.713724 0.319E-02 0.019287 0.839E-04 913.2010
64 -263.578874 0.483E-03 0.714077 0.313E-02 0.019294 0.833E-04 916.3264
65 -263.578848 0.477E-03 0.714005 0.308E-02 0.019287 0.823E-04 920.7349
66 -263.578907 0.473E-03 0.714574 0.308E-02 0.019292 0.811E-04 922.7060
67 -263.578921 0.466E-03 0.714792 0.305E-02 0.019290 0.799E-04 929.1652
68 -263.578946 0.460E-03 0.715088 0.301E-02 0.019291 0.787E-04 934.8808
69 -263.579016 0.458E-03 0.715355 0.298E-02 0.019307 0.792E-04 939.9903
70 -263.578962 0.455E-03 0.714768 0.300E-02 0.019306 0.781E-04 941.4980
71 -263.578970 0.449E-03 0.714772 0.295E-02 0.019308 0.770E-04 949.3887
72 -263.579118 0.466E-03 0.715538 0.301E-02 0.019336 0.808E-04 952.2838
73 -263.579217 0.471E-03 0.716106 0.305E-02 0.019354 0.810E-04 958.3016
74 -263.579109 0.477E-03 0.715471 0.307E-02 0.019336 0.819E-04 966.9639
75 -263.579095 0.471E-03 0.715383 0.303E-02 0.019334 0.808E-04 970.8774
76 -263.579047 0.467E-03 0.715184 0.300E-02 0.019323 0.805E-04 973.9015
77 -263.579034 0.461E-03 0.715263 0.296E-02 0.019317 0.796E-04 980.6431
78 -263.579045 0.455E-03 0.715380 0.292E-02 0.019318 0.786E-04 989.8945
79 -263.578976 0.454E-03 0.714994 0.285E-02 0.019305 0.795E-04 994.1156
80 -263.579074 0.459E-03 0.715585 0.288E-02 0.019322 0.803E-04 999.6393
81 -263.579110 0.454E-03 0.715831 0.285E-02 0.019327 0.795E-04 1005.6898
82 -263.579051 0.453E-03 0.715306 0.287E-02 0.019321 0.788E-04 1008.5514
83 -263.579032 0.448E-03 0.715300 0.283E-02 0.019315 0.780E-04 1011.4695
84 -263.579000 0.443E-03 0.715040 0.281E-02 0.019312 0.772E-04 1017.5803
85 -263.578906 0.448E-03 0.714385 0.285E-02 0.019298 0.775E-04 1022.6571
86 -263.578969 0.448E-03 0.714777 0.285E-02 0.019308 0.774E-04 1028.4701
87 -263.578947 0.443E-03 0.714588 0.282E-02 0.019306 0.765E-04 1036.2962
89 -263.578958 0.430E-03 0.714701 0.274E-02 0.019307 0.742E-04 1042.9743
90 -263.578971 0.425E-03 0.714758 0.271E-02 0.019310 0.734E-04 1046.8901
91 -263.578985 0.420E-03 0.714829 0.268E-02 0.019312 0.727E-04 1053.4899
92 -263.579013 0.417E-03 0.715055 0.266E-02 0.019315 0.719E-04 1056.9440
93 -263.578987 0.413E-03 0.714987 0.263E-02 0.019308 0.715E-04 1064.2153
95 -263.578902 0.409E-03 0.714452 0.261E-02 0.019294 0.708E-04 1067.7371
96 -263.579011 0.419E-03 0.715084 0.266E-02 0.019312 0.725E-04 1070.9550
97 -263.579012 0.413E-03 0.715153 0.261E-02 0.019311 0.718E-04 1080.6597
98 -263.579056 0.411E-03 0.715394 0.260E-02 0.019319 0.716E-04 1085.6727
100 -263.578996 0.406E-03 0.715047 0.256E-02 0.019309 0.708E-04 1090.9241
101 -263.578976 0.403E-03 0.714854 0.254E-02 0.019307 0.701E-04 1093.1829
102 -263.578979 0.399E-03 0.714933 0.252E-02 0.019307 0.694E-04 1096.0978
103 -263.578967 0.395E-03 0.714881 0.249E-02 0.019303 0.688E-04 1101.1637
104 -263.578993 0.392E-03 0.715082 0.248E-02 0.019307 0.682E-04 1109.1750
105 -263.578928 0.394E-03 0.714584 0.250E-02 0.019299 0.680E-04 1114.9986
107 -263.578863 0.391E-03 0.714340 0.247E-02 0.019285 0.678E-04 1121.0531
109 -263.578793 0.387E-03 0.713947 0.244E-02 0.019271 0.673E-04 1127.6464
110 -263.578778 0.382E-03 0.713834 0.241E-02 0.019269 0.667E-04 1129.2479
111 -263.578763 0.379E-03 0.713754 0.239E-02 0.019266 0.662E-04 1134.1558
113 -263.578758 0.374E-03 0.713773 0.235E-02 0.019265 0.653E-04 1139.4270
114 -263.578719 0.372E-03 0.713501 0.235E-02 0.019259 0.649E-04 1144.2065
115 -263.578766 0.372E-03 0.713765 0.234E-02 0.019268 0.649E-04 1146.7374
118 -263.578813 0.370E-03 0.714069 0.234E-02 0.019275 0.643E-04 1150.5338
119 -263.578796 0.368E-03 0.713937 0.232E-02 0.019272 0.638E-04 1152.3276
120 -263.578805 0.365E-03 0.714037 0.230E-02 0.019272 0.633E-04 1156.4206
122 -263.578800 0.361E-03 0.714206 0.227E-02 0.019267 0.626E-04 1161.2733
123 -263.578901 0.372E-03 0.714907 0.236E-02 0.019281 0.637E-04 1164.6418
124 -263.578909 0.369E-03 0.714934 0.234E-02 0.019283 0.632E-04 1170.5304
125 -263.578893 0.366E-03 0.714915 0.232E-02 0.019279 0.629E-04 1174.2418
126 -263.578945 0.367E-03 0.715306 0.234E-02 0.019285 0.627E-04 1178.5231
127 -263.578932 0.364E-03 0.715262 0.232E-02 0.019282 0.623E-04 1179.6199
128 -263.578958 0.362E-03 0.715363 0.230E-02 0.019288 0.621E-04 1184.8815
129 -263.578954 0.360E-03 0.715297 0.229E-02 0.019289 0.616E-04 1187.0948
131 -263.578925 0.355E-03 0.715217 0.224E-02 0.019281 0.611E-04 1189.4513
132 -263.578940 0.353E-03 0.715317 0.223E-02 0.019283 0.607E-04 1190.9926
134 -263.578980 0.348E-03 0.715568 0.221E-02 0.019290 0.601E-04 1197.0985
136 -263.578967 0.344E-03 0.715532 0.217E-02 0.019286 0.594E-04 1199.2573
137 -263.578960 0.341E-03 0.715482 0.216E-02 0.019285 0.589E-04 1205.5480
138 -263.578961 0.339E-03 0.715448 0.214E-02 0.019286 0.585E-04 1207.1848
139 -263.578912 0.336E-03 0.715184 0.211E-02 0.019277 0.584E-04 1209.6709
141 -263.578966 0.334E-03 0.715510 0.209E-02 0.019287 0.586E-04 1214.4758
142 -263.578992 0.332E-03 0.715668 0.209E-02 0.019291 0.583E-04 1216.9644
143 -263.578966 0.331E-03 0.715503 0.208E-02 0.019288 0.581E-04 1220.7404
145 -263.578944 0.328E-03 0.715297 0.206E-02 0.019285 0.575E-04 1224.2811
146 -263.578941 0.326E-03 0.715324 0.204E-02 0.019284 0.573E-04 1226.8674
147 -263.578932 0.324E-03 0.715227 0.203E-02 0.019283 0.569E-04 1231.1945
148 -263.578985 0.326E-03 0.715507 0.204E-02 0.019294 0.574E-04 1232.2593
149 -263.578964 0.325E-03 0.715384 0.203E-02 0.019290 0.571E-04 1234.6038
151 -263.578922 0.322E-03 0.715145 0.201E-02 0.019282 0.567E-04 1241.1525
152 -263.578934 0.320E-03 0.715262 0.200E-02 0.019283 0.563E-04 1249.2572
154 -263.578894 0.317E-03 0.714999 0.198E-02 0.019277 0.558E-04 1252.5946
155 -263.578859 0.317E-03 0.714756 0.198E-02 0.019271 0.557E-04 1256.5304
156 -263.578914 0.314E-03 0.715139 0.196E-02 0.019279 0.555E-04 1258.7418
157 -263.578893 0.313E-03 0.715023 0.195E-02 0.019275 0.553E-04 1268.2079
160 -263.578887 0.308E-03 0.715024 0.192E-02 0.019274 0.543E-04 1272.0579
162 -263.578960 0.313E-03 0.715573 0.197E-02 0.019284 0.547E-04 1274.5420
163 -263.578960 0.311E-03 0.715523 0.196E-02 0.019285 0.544E-04 1276.9550
165 -263.578966 0.310E-03 0.715519 0.196E-02 0.019288 0.540E-04 1284.8314
167 -263.578943 0.309E-03 0.715271 0.195E-02 0.019286 0.538E-04 1285.9164
168 -263.578924 0.308E-03 0.715158 0.195E-02 0.019283 0.536E-04 1288.2469
169 -263.578921 0.306E-03 0.715193 0.193E-02 0.019281 0.533E-04 1291.0354
170 -263.578939 0.305E-03 0.715323 0.193E-02 0.019283 0.530E-04 1299.0852
171 -263.578938 0.303E-03 0.715308 0.192E-02 0.019283 0.527E-04 1301.7479
172 -263.578989 0.305E-03 0.715654 0.194E-02 0.019291 0.529E-04 1304.3720
174 -263.578974 0.302E-03 0.715604 0.192E-02 0.019287 0.524E-04 1308.9178
175 -263.578935 0.303E-03 0.715370 0.192E-02 0.019280 0.525E-04 1311.5992
176 -263.578992 0.306E-03 0.715606 0.193E-02 0.019293 0.530E-04 1314.2243
177 -263.579028 0.307E-03 0.715856 0.194E-02 0.019298 0.530E-04 1318.6806
181 -263.579040 0.303E-03 0.715948 0.192E-02 0.019300 0.521E-04 1323.2875
182 -263.579043 0.301E-03 0.715963 0.191E-02 0.019301 0.519E-04 1328.3033
185 -263.579018 0.299E-03 0.715756 0.189E-02 0.019298 0.516E-04 1330.7863
186 -263.579040 0.298E-03 0.715880 0.188E-02 0.019302 0.515E-04 1335.5234
188 -263.579059 0.297E-03 0.716059 0.188E-02 0.019303 0.511E-04 1337.3756
189 -263.579068 0.295E-03 0.716084 0.187E-02 0.019306 0.509E-04 1341.0369
190 -263.579034 0.296E-03 0.715881 0.187E-02 0.019300 0.509E-04 1342.4009
191 -263.578996 0.297E-03 0.715631 0.188E-02 0.019294 0.510E-04 1346.7273
192 -263.578972 0.297E-03 0.715425 0.188E-02 0.019292 0.508E-04 1354.0952
194 -263.578972 0.294E-03 0.715370 0.186E-02 0.019294 0.504E-04 1363.1109
199 -263.578951 0.288E-03 0.715242 0.182E-02 0.019290 0.494E-04 1365.4794
201 -263.578961 0.285E-03 0.715293 0.180E-02 0.019293 0.489E-04 1371.4257
203 -263.578919 0.284E-03 0.714999 0.180E-02 0.019286 0.487E-04 1373.3034
206 -263.578969 0.288E-03 0.715196 0.182E-02 0.019297 0.493E-04 1375.4198
207 -263.578975 0.287E-03 0.715236 0.181E-02 0.019299 0.491E-04 1380.7856
212 -263.579065 0.284E-03 0.715784 0.179E-02 0.019314 0.487E-04 1382.8783
213 -263.579091 0.284E-03 0.715924 0.179E-02 0.019319 0.487E-04 1388.2680
215 -263.579068 0.282E-03 0.715801 0.178E-02 0.019315 0.484E-04 1389.4747
216 -263.579047 0.281E-03 0.715677 0.177E-02 0.019311 0.483E-04 1394.7829
217 -263.579052 0.280E-03 0.715722 0.176E-02 0.019311 0.481E-04 1397.0761
218 -263.579058 0.279E-03 0.715737 0.176E-02 0.019313 0.479E-04 1401.2289
220 -263.579067 0.277E-03 0.715836 0.174E-02 0.019313 0.476E-04 1405.1251
222 -263.579022 0.276E-03 0.715625 0.173E-02 0.019304 0.477E-04 1407.0734
224 -263.579048 0.277E-03 0.715802 0.173E-02 0.019308 0.477E-04 1411.0449
226 -263.579018 0.276E-03 0.715633 0.173E-02 0.019302 0.475E-04 1414.1385
227 -263.579031 0.275E-03 0.715716 0.172E-02 0.019304 0.474E-04 1416.3485
228 -263.579023 0.274E-03 0.715664 0.172E-02 0.019304 0.472E-04 1422.0520
230 -263.579022 0.273E-03 0.715686 0.171E-02 0.019303 0.469E-04 1425.3264
231 -263.579035 0.272E-03 0.715678 0.170E-02 0.019307 0.469E-04 1428.7826
232 -263.579019 0.268E-03 0.715521 0.168E-02 0.019306 0.464E-04 1431.7366
234 -263.579018 0.267E-03 0.715545 0.167E-02 0.019305 0.461E-04 1436.2096
235 -263.579035 0.266E-03 0.715667 0.166E-02 0.019307 0.459E-04 1438.2810
237 -263.579050 0.264E-03 0.715799 0.165E-02 0.019309 0.456E-04 1439.5145
241 -263.578938 0.268E-03 0.715032 0.169E-02 0.019292 0.460E-04 1443.8546
242 -263.578928 0.267E-03 0.714978 0.168E-02 0.019290 0.458E-04 1447.1655
245 -263.578941 0.265E-03 0.715126 0.167E-02 0.019290 0.453E-04 1451.2564
247 -263.578941 0.263E-03 0.715082 0.166E-02 0.019292 0.450E-04 1454.9930
248 -263.578972 0.260E-03 0.715353 0.163E-02 0.019294 0.446E-04 1457.4927
250 -263.578978 0.258E-03 0.715387 0.162E-02 0.019296 0.443E-04 1459.8396
251 -263.578957 0.258E-03 0.715258 0.162E-02 0.019292 0.443E-04 1461.0040
252 -263.578956 0.257E-03 0.715241 0.161E-02 0.019292 0.441E-04 1464.5079
254 -263.578962 0.255E-03 0.715291 0.160E-02 0.019293 0.438E-04 1467.1073
255 -263.578968 0.254E-03 0.715336 0.160E-02 0.019294 0.436E-04 1471.0174
257 -263.578963 0.253E-03 0.715390 0.159E-02 0.019291 0.435E-04 1473.7798
258 -263.578967 0.252E-03 0.715384 0.158E-02 0.019293 0.433E-04 1475.6138
259 -263.578990 0.252E-03 0.715489 0.158E-02 0.019298 0.434E-04 1479.7818
262 -263.578995 0.249E-03 0.715470 0.156E-02 0.019300 0.430E-04 1483.8622
263 -263.579024 0.250E-03 0.715650 0.156E-02 0.019305 0.431E-04 1487.3427
264 -263.579031 0.249E-03 0.715673 0.156E-02 0.019306 0.430E-04 1489.3464
266 -263.579031 0.247E-03 0.715680 0.155E-02 0.019306 0.427E-04 1494.4833
268 -263.579061 0.247E-03 0.715851 0.154E-02 0.019311 0.426E-04 1497.7877
270 -263.579035 0.247E-03 0.715697 0.154E-02 0.019307 0.426E-04 1503.3593
272 -263.578995 0.245E-03 0.715495 0.153E-02 0.019299 0.425E-04 1508.1284
276 -263.579007 0.245E-03 0.715552 0.152E-02 0.019301 0.424E-04 1512.1951
277 -263.579008 0.244E-03 0.715576 0.152E-02 0.019301 0.422E-04 1516.1171
279 -263.579019 0.242E-03 0.715616 0.151E-02 0.019303 0.420E-04 1519.9837
281 -263.579023 0.241E-03 0.715638 0.150E-02 0.019304 0.417E-04 1523.5852
284 -263.579041 0.238E-03 0.715770 0.147E-02 0.019306 0.415E-04 1526.3644
285 -263.579036 0.238E-03 0.715740 0.147E-02 0.019305 0.413E-04 1527.9082
287 -263.579059 0.237E-03 0.715919 0.147E-02 0.019308 0.411E-04 1531.1171
289 -263.579067 0.238E-03 0.715966 0.147E-02 0.019309 0.413E-04 1535.9012
292 -263.579037 0.236E-03 0.715805 0.146E-02 0.019304 0.410E-04 1537.3513
293 -263.579047 0.235E-03 0.715870 0.146E-02 0.019305 0.409E-04 1542.6140
294 -263.579074 0.236E-03 0.716090 0.147E-02 0.019309 0.409E-04 1544.9045
296 -263.579086 0.236E-03 0.716103 0.147E-02 0.019312 0.410E-04 1546.1748
297 -263.579092 0.236E-03 0.716151 0.146E-02 0.019313 0.409E-04 1547.2832
298 -263.579070 0.236E-03 0.715996 0.147E-02 0.019310 0.408E-04 1553.6126
302 -263.579106 0.233E-03 0.716236 0.144E-02 0.019315 0.405E-04 1556.2824
303 -263.579103 0.233E-03 0.716210 0.144E-02 0.019315 0.403E-04 1558.6363
305 -263.579081 0.232E-03 0.716069 0.143E-02 0.019312 0.401E-04 1561.1145
306 -263.579102 0.232E-03 0.716191 0.143E-02 0.019315 0.402E-04 1564.2238
307 -263.579116 0.232E-03 0.716284 0.143E-02 0.019317 0.401E-04 1568.2359
310 -263.579102 0.230E-03 0.716170 0.143E-02 0.019316 0.399E-04 1572.3448
311 -263.579092 0.230E-03 0.716107 0.142E-02 0.019314 0.398E-04 1578.0817
314 -263.579095 0.228E-03 0.716097 0.141E-02 0.019315 0.395E-04 1579.8220
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.931536828272392E-002
-------
.. >>>>> [ RES MEM : 5.250023 GB ] [ VIRT MEM : 16.632195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2572.579852 s ] [ CPU TIME: 311811.183875 s ] <<<<< ..
* Number of generators 2621437
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.249969 GB ] [ VIRT MEM : 16.632198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2572.650102 s ] [ CPU TIME: 311819.907279 s ] <<<<< ..
* Number of selectors 2621437
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8704621078547801
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.46370713
# PT2 -0.11538963 0.00022577
# rPT2 -0.11320307 0.00022149
#
# E+PT2 -263.57909676 0.00022577
# E+rPT2 -263.57691020 0.00022149
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 6.490247879917462E-003
E = -263.463707130479
Variance = 0.716116662621103 +/- 1.397677508506671E-003
PT norm = 0.138979740547764 +/- 1.407564343604542E-004
PT2 = -0.115389626019439 +/- 2.257701269030997E-004
rPT2 = -0.113203067087903 +/- 2.214919287280663E-004
E+PT2 = -263.579096756499 +/- 2.257701269030997E-004
E+rPT2 = -263.576910197567 +/- 2.214919287280663E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.22383776199
Vee = 296.469957244425
Vecp = 0.000000000000000E+000
T = 263.208129216426
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1226 -263.60306701
-0.1315 -263.60708396
-0.1411 -263.60855954
-0.1538 -263.60752812
-0.1739 -263.60714833
-0.2102 -263.60431179
-0.2611 -263.60298757
=========== ===================
* Number of unique alpha determinants 300268
* Number of unique beta determinants 300344
.. >>>>> [ RES MEM : 5.320950 GB ] [ VIRT MEM : 17.499573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2588.507975 s ] [ CPU TIME: 313537.893227 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) 8.920379403978586
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4637071305 0.006490 0.237E-02
1 -263.4754616151 0.006799 0.232E-03
2 -263.4757092571 0.006868 0.120E-04
3 -263.4757467150 0.006956 0.168E-05
4 -263.4757518697 0.006987 0.231E-06
5 -263.4757525845 0.006986 0.318E-07
6 -263.4757526799 0.006983 0.587E-08
7 -263.4757526957 0.006982 0.104E-08
8 -263.4757526986 0.006981 0.194E-09
9 -263.4757526992 0.006981 0.354E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.348286 GB ] [ VIRT MEM : 24.344917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2693.351818 s ] [ CPU TIME: 324933.712113 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.113865 GB ] [ VIRT MEM : 17.298027 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2693.803733 s ] [ CPU TIME: 324946.340396 s ] <<<<< ..
* Energy of state 1 -263.4757526991879
* S^2 of state 1 0.6980545405500038E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.098175 GB ] [ VIRT MEM : 17.298641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2727.983663 s ] [ CPU TIME: 325315.620974 s ] <<<<< ..
* Number of generators 5242876
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.013943 GB ] [ VIRT MEM : 16.810848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2729.574990 s ] [ CPU TIME: 325453.967504 s ] <<<<< ..
* Number of selectors 5242876
* pt2_n_tasks_max 525
* PT2 Energy denominator -263.4757526991879
.. >>>>> [ RES MEM : 5.718521 GB ] [ VIRT MEM : 17.568672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2731.561815 s ] [ CPU TIME: 325698.781743 s ] <<<<< ..
* Number of generators 5242876
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.719963 GB ] [ VIRT MEM : 17.568672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2731.645043 s ] [ CPU TIME: 325701.132755 s ] <<<<< ..
* Number of selectors 5242876
* pt2_n_tasks_max 525
* Number of tasks 5922564
* Number of fragmented tasks 18330
* Number of threads for PT2 128
* Memory (Gb) 58.56300031587482
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.579068 0.324E-02 0.657956 0.220E-01 0.016866 0.546E-03 411.1046
4 -263.581617 0.357E-02 0.673432 0.226E-01 0.017286 0.594E-03 520.7467
5 -263.581971 0.273E-02 0.675991 0.174E-01 0.017329 0.452E-03 618.0216
6 -263.582501 0.227E-02 0.682037 0.154E-01 0.017349 0.365E-03 712.5241
7 -263.582438 0.190E-02 0.680098 0.131E-01 0.017376 0.306E-03 787.0137
8 -263.583447 0.195E-02 0.686244 0.129E-01 0.017548 0.320E-03 886.2547
9 -263.582394 0.203E-02 0.680513 0.128E-01 0.017356 0.344E-03 980.3626
10 -263.581573 0.199E-02 0.674991 0.127E-01 0.017225 0.334E-03 1003.2282
11 -263.581012 0.189E-02 0.671188 0.121E-01 0.017138 0.314E-03 1020.5591
12 -263.580210 0.190E-02 0.666192 0.122E-01 0.017006 0.316E-03 1079.9071
13 -263.580322 0.175E-02 0.666455 0.112E-01 0.017034 0.292E-03 1121.7773
14 -263.580496 0.163E-02 0.667023 0.103E-01 0.017073 0.273E-03 1186.4864
15 -263.581190 0.167E-02 0.671271 0.105E-01 0.017189 0.280E-03 1244.2257
16 -263.580906 0.159E-02 0.670216 0.989E-02 0.017126 0.269E-03 1252.6699
17 -263.580690 0.150E-02 0.669043 0.936E-02 0.017088 0.256E-03 1278.6866
18 -263.580768 0.142E-02 0.669245 0.882E-02 0.017110 0.242E-03 1327.8639
19 -263.580867 0.135E-02 0.669547 0.835E-02 0.017136 0.230E-03 1401.6754
20 -263.581080 0.129E-02 0.670415 0.797E-02 0.017179 0.223E-03 1482.8927
21 -263.580909 0.124E-02 0.669339 0.765E-02 0.017152 0.213E-03 1484.1728
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260 -263.580726 0.280E-03 0.667510 0.175E-02 0.017119 0.478E-04 4046.3798
263 -263.580681 0.278E-03 0.667200 0.175E-02 0.017112 0.475E-04 4058.1982
264 -263.580671 0.278E-03 0.667146 0.174E-02 0.017110 0.474E-04 4067.3147
265 -263.580677 0.277E-03 0.667178 0.174E-02 0.017111 0.472E-04 4070.3791
266 -263.580701 0.277E-03 0.667288 0.173E-02 0.017116 0.473E-04 4073.5401
267 -263.580706 0.276E-03 0.667294 0.173E-02 0.017117 0.471E-04 4079.4112
268 -263.580717 0.275E-03 0.667302 0.172E-02 0.017121 0.471E-04 4087.9502
269 -263.580702 0.274E-03 0.667228 0.171E-02 0.017118 0.470E-04 4089.7604
270 -263.580699 0.273E-03 0.667196 0.171E-02 0.017118 0.468E-04 4098.3711
271 -263.580720 0.273E-03 0.667320 0.171E-02 0.017121 0.468E-04 4101.1008
272 -263.580744 0.273E-03 0.667495 0.171E-02 0.017124 0.467E-04 4113.1410
275 -263.580786 0.274E-03 0.667698 0.171E-02 0.017133 0.468E-04 4122.4416
276 -263.580770 0.273E-03 0.667570 0.171E-02 0.017131 0.467E-04 4124.9871
277 -263.580759 0.272E-03 0.667504 0.170E-02 0.017129 0.465E-04 4128.7480
280 -263.580782 0.272E-03 0.667673 0.170E-02 0.017132 0.464E-04 4141.2474
281 -263.580799 0.272E-03 0.667779 0.170E-02 0.017135 0.463E-04 4145.2965
282 -263.580787 0.271E-03 0.667728 0.170E-02 0.017132 0.462E-04 4148.5775
284 -263.580815 0.271E-03 0.667902 0.169E-02 0.017137 0.462E-04 4155.6572
287 -263.580866 0.270E-03 0.668216 0.169E-02 0.017145 0.461E-04 4168.8563
288 -263.580847 0.270E-03 0.668072 0.169E-02 0.017143 0.460E-04 4172.8405
289 -263.580831 0.269E-03 0.667979 0.168E-02 0.017140 0.459E-04 4176.2693
290 -263.580841 0.268E-03 0.668081 0.167E-02 0.017141 0.458E-04 4182.9568
293 -263.580814 0.266E-03 0.667901 0.166E-02 0.017137 0.455E-04 4196.7133
294 -263.580821 0.266E-03 0.667966 0.166E-02 0.017137 0.453E-04 4203.2134
295 -263.580814 0.265E-03 0.667962 0.165E-02 0.017136 0.452E-04 4208.0648
296 -263.580833 0.265E-03 0.668066 0.165E-02 0.017139 0.452E-04 4209.2673
298 -263.580851 0.263E-03 0.668190 0.164E-02 0.017142 0.450E-04 4213.7642
299 -263.580861 0.263E-03 0.668284 0.164E-02 0.017143 0.448E-04 4228.5282
300 -263.580902 0.265E-03 0.668505 0.165E-02 0.017150 0.453E-04 4229.8364
302 -263.580923 0.265E-03 0.668631 0.165E-02 0.017154 0.454E-04 4236.5299
305 -263.580914 0.264E-03 0.668553 0.163E-02 0.017153 0.451E-04 4239.9455
306 -263.580915 0.263E-03 0.668571 0.163E-02 0.017153 0.450E-04 4255.0614
307 -263.580910 0.262E-03 0.668521 0.163E-02 0.017152 0.448E-04 4263.7947
310 -263.580951 0.262E-03 0.668791 0.163E-02 0.017158 0.447E-04 4270.5461
311 -263.580960 0.261E-03 0.668862 0.162E-02 0.017159 0.446E-04 4284.1267
312 -263.580974 0.261E-03 0.668919 0.162E-02 0.017162 0.446E-04 4290.2154
316 -263.581011 0.261E-03 0.669111 0.162E-02 0.017169 0.444E-04 4297.5937
317 -263.581039 0.261E-03 0.669268 0.162E-02 0.017174 0.446E-04 4312.4211
320 -263.581056 0.259E-03 0.669311 0.161E-02 0.017178 0.442E-04 4319.1128
322 -263.581084 0.262E-03 0.669519 0.163E-02 0.017182 0.446E-04 4323.2135
324 -263.581067 0.261E-03 0.669444 0.162E-02 0.017179 0.444E-04 4335.5756
325 -263.581063 0.260E-03 0.669453 0.162E-02 0.017177 0.443E-04 4339.7234
328 -263.581055 0.258E-03 0.669417 0.159E-02 0.017176 0.439E-04 4346.2956
329 -263.581035 0.257E-03 0.669282 0.159E-02 0.017173 0.439E-04 4347.5167
330 -263.581031 0.257E-03 0.669269 0.159E-02 0.017172 0.438E-04 4354.7561
331 -263.581028 0.256E-03 0.669279 0.158E-02 0.017171 0.437E-04 4366.1066
333 -263.581030 0.255E-03 0.669276 0.157E-02 0.017171 0.435E-04 4370.5010
334 -263.581013 0.255E-03 0.669179 0.157E-02 0.017168 0.435E-04 4372.1227
335 -263.580991 0.255E-03 0.669033 0.157E-02 0.017165 0.435E-04 4373.9399
340 -263.580971 0.253E-03 0.668917 0.157E-02 0.017161 0.432E-04 4376.1718
342 -263.580937 0.253E-03 0.668700 0.157E-02 0.017156 0.432E-04 4393.5886
344 -263.580949 0.253E-03 0.668763 0.156E-02 0.017158 0.431E-04 4399.7602
346 -263.580948 0.252E-03 0.668751 0.156E-02 0.017158 0.430E-04 4400.9004
347 -263.580945 0.251E-03 0.668751 0.155E-02 0.017157 0.429E-04 4407.6832
349 -263.580962 0.249E-03 0.668885 0.154E-02 0.017160 0.424E-04 4416.7560
350 -263.580959 0.248E-03 0.668894 0.154E-02 0.017158 0.423E-04 4427.6021
356 -263.581018 0.249E-03 0.669215 0.154E-02 0.017170 0.426E-04 4430.4606
357 -263.581019 0.248E-03 0.669243 0.153E-02 0.017170 0.425E-04 4443.7045
358 -263.580993 0.249E-03 0.669086 0.154E-02 0.017165 0.426E-04 4447.8199
359 -263.581009 0.249E-03 0.669194 0.154E-02 0.017168 0.425E-04 4458.3276
362 -263.581018 0.247E-03 0.669255 0.153E-02 0.017169 0.423E-04 4463.7442
363 -263.581010 0.247E-03 0.669224 0.152E-02 0.017167 0.423E-04 4471.4715
364 -263.581001 0.246E-03 0.669165 0.152E-02 0.017166 0.422E-04 4477.5241
366 -263.581017 0.245E-03 0.669272 0.151E-02 0.017168 0.420E-04 4486.0189
367 -263.581013 0.245E-03 0.669257 0.151E-02 0.017167 0.419E-04 4487.8650
370 -263.580972 0.244E-03 0.668970 0.150E-02 0.017162 0.417E-04 4490.1679
371 -263.581004 0.245E-03 0.669140 0.151E-02 0.017168 0.421E-04 4501.7725
372 -263.581003 0.245E-03 0.669125 0.151E-02 0.017168 0.419E-04 4505.2747
373 -263.581003 0.244E-03 0.669156 0.150E-02 0.017168 0.418E-04 4512.0369
374 -263.580979 0.245E-03 0.669013 0.150E-02 0.017163 0.419E-04 4515.4042
378 -263.581021 0.246E-03 0.669306 0.151E-02 0.017170 0.421E-04 4529.3666
379 -263.581031 0.245E-03 0.669338 0.151E-02 0.017172 0.420E-04 4533.0746
380 -263.581044 0.245E-03 0.669414 0.151E-02 0.017174 0.420E-04 4541.4095
381 -263.581050 0.244E-03 0.669456 0.150E-02 0.017175 0.419E-04 4543.8038
383 -263.581044 0.243E-03 0.669414 0.150E-02 0.017174 0.417E-04 4554.1966
384 -263.581026 0.243E-03 0.669306 0.150E-02 0.017171 0.417E-04 4563.0240
386 -263.581026 0.242E-03 0.669314 0.149E-02 0.017171 0.416E-04 4568.8851
387 -263.581008 0.242E-03 0.669215 0.149E-02 0.017168 0.416E-04 4571.5106
388 -263.581022 0.242E-03 0.669302 0.149E-02 0.017170 0.415E-04 4583.9805
392 -263.581041 0.241E-03 0.669359 0.148E-02 0.017174 0.414E-04 4590.8365
393 -263.581040 0.241E-03 0.669360 0.148E-02 0.017174 0.413E-04 4595.7069
394 -263.581047 0.240E-03 0.669395 0.148E-02 0.017176 0.412E-04 4598.4642
395 -263.581055 0.239E-03 0.669456 0.146E-02 0.017176 0.410E-04 4609.2472
396 -263.581051 0.238E-03 0.669421 0.146E-02 0.017176 0.409E-04 4613.1570
398 -263.581058 0.237E-03 0.669448 0.145E-02 0.017178 0.407E-04 4617.8452
400 -263.581059 0.236E-03 0.669433 0.145E-02 0.017178 0.405E-04 4624.3655
402 -263.581078 0.236E-03 0.669524 0.144E-02 0.017182 0.405E-04 4626.9640
404 -263.581096 0.235E-03 0.669637 0.144E-02 0.017185 0.404E-04 4637.4847
405 -263.581097 0.234E-03 0.669660 0.144E-02 0.017185 0.403E-04 4640.1701
406 -263.581089 0.234E-03 0.669608 0.143E-02 0.017183 0.402E-04 4646.8823
407 -263.581084 0.233E-03 0.669572 0.143E-02 0.017182 0.401E-04 4650.3754
409 -263.581079 0.233E-03 0.669584 0.143E-02 0.017181 0.401E-04 4654.3125
411 -263.581088 0.232E-03 0.669656 0.142E-02 0.017182 0.399E-04 4665.0958
412 -263.581085 0.232E-03 0.669618 0.142E-02 0.017182 0.398E-04 4666.5292
414 -263.581067 0.231E-03 0.669507 0.142E-02 0.017179 0.397E-04 4671.1417
415 -263.581053 0.231E-03 0.669436 0.141E-02 0.017176 0.397E-04 4673.6612
417 -263.581070 0.230E-03 0.669524 0.141E-02 0.017179 0.396E-04 4678.0228
418 -263.581068 0.230E-03 0.669546 0.141E-02 0.017178 0.395E-04 4682.0839
421 -263.581081 0.229E-03 0.669656 0.140E-02 0.017180 0.394E-04 4694.5100
422 -263.581098 0.229E-03 0.669739 0.140E-02 0.017183 0.395E-04 4699.1057
423 -263.581106 0.229E-03 0.669779 0.140E-02 0.017185 0.394E-04 4701.0720
424 -263.581101 0.228E-03 0.669759 0.139E-02 0.017183 0.394E-04 4706.7780
425 -263.581087 0.228E-03 0.669676 0.139E-02 0.017181 0.393E-04 4709.8034
430 -263.581087 0.227E-03 0.669633 0.138E-02 0.017183 0.392E-04 4721.6860
432 -263.581061 0.227E-03 0.669489 0.138E-02 0.017178 0.392E-04 4729.3839
433 -263.581083 0.227E-03 0.669616 0.138E-02 0.017182 0.393E-04 4733.9135
436 -263.581067 0.226E-03 0.669519 0.138E-02 0.017179 0.391E-04 4737.1667
439 -263.581046 0.226E-03 0.669400 0.138E-02 0.017175 0.390E-04 4748.0222
440 -263.581060 0.226E-03 0.669498 0.138E-02 0.017177 0.390E-04 4752.6908
441 -263.581047 0.226E-03 0.669422 0.137E-02 0.017175 0.390E-04 4756.6734
442 -263.581044 0.225E-03 0.669398 0.137E-02 0.017174 0.389E-04 4761.1747
444 -263.581050 0.224E-03 0.669393 0.137E-02 0.017177 0.386E-04 4763.8772
448 -263.581053 0.222E-03 0.669388 0.135E-02 0.017178 0.383E-04 4775.9327
450 -263.581033 0.221E-03 0.669271 0.135E-02 0.017174 0.382E-04 4777.2891
452 -263.581013 0.221E-03 0.669160 0.135E-02 0.017171 0.381E-04 4782.9770
454 -263.580992 0.221E-03 0.669014 0.135E-02 0.017168 0.381E-04 4792.3527
457 -263.580973 0.220E-03 0.668908 0.134E-02 0.017164 0.380E-04 4803.3037
459 -263.580983 0.220E-03 0.668965 0.134E-02 0.017166 0.381E-04 4804.5126
460 -263.580977 0.220E-03 0.668912 0.134E-02 0.017165 0.380E-04 4806.7090
462 -263.580964 0.220E-03 0.668816 0.134E-02 0.017163 0.379E-04 4810.9677
463 -263.580971 0.219E-03 0.668847 0.134E-02 0.017165 0.379E-04 4816.4910
466 -263.580992 0.219E-03 0.669023 0.134E-02 0.017167 0.378E-04 4820.4815
471 -263.581000 0.219E-03 0.669102 0.133E-02 0.017168 0.377E-04 4821.8899
472 -263.580987 0.219E-03 0.669034 0.133E-02 0.017165 0.378E-04 4832.8425
474 -263.580964 0.219E-03 0.668887 0.133E-02 0.017162 0.377E-04 4838.9757
475 -263.580955 0.218E-03 0.668845 0.133E-02 0.017160 0.376E-04 4841.6046
476 -263.580960 0.218E-03 0.668881 0.133E-02 0.017161 0.376E-04 4844.1869
479 -263.580962 0.218E-03 0.668921 0.133E-02 0.017160 0.376E-04 4848.1202
481 -263.580961 0.217E-03 0.668929 0.132E-02 0.017160 0.375E-04 4860.8123
483 -263.580973 0.217E-03 0.668992 0.132E-02 0.017162 0.374E-04 4866.3712
484 -263.580979 0.216E-03 0.669026 0.132E-02 0.017163 0.373E-04 4869.5746
485 -263.580966 0.216E-03 0.668943 0.132E-02 0.017161 0.373E-04 4872.2423
487 -263.580988 0.216E-03 0.669063 0.131E-02 0.017165 0.373E-04 4876.3565
489 -263.581000 0.216E-03 0.669122 0.131E-02 0.017167 0.373E-04 4887.9548
491 -263.581018 0.216E-03 0.669207 0.131E-02 0.017171 0.374E-04 4894.5411
492 -263.581002 0.216E-03 0.669119 0.131E-02 0.017168 0.374E-04 4900.6944
493 -263.581007 0.216E-03 0.669151 0.131E-02 0.017169 0.373E-04 4904.0282
496 -263.581020 0.214E-03 0.669202 0.130E-02 0.017172 0.369E-04 4912.3310
497 -263.581029 0.214E-03 0.669242 0.130E-02 0.017174 0.369E-04 4916.6186
499 -263.581030 0.213E-03 0.669235 0.129E-02 0.017174 0.368E-04 4921.3478
504 -263.581078 0.212E-03 0.669499 0.129E-02 0.017183 0.366E-04 4925.1150
506 -263.581066 0.211E-03 0.669428 0.128E-02 0.017181 0.365E-04 4927.2705
507 -263.581065 0.211E-03 0.669419 0.128E-02 0.017181 0.365E-04 4931.8558
513 -263.581076 0.209E-03 0.669448 0.127E-02 0.017183 0.362E-04 4939.9996
514 -263.581066 0.209E-03 0.669379 0.127E-02 0.017182 0.362E-04 4950.4004
519 -263.581094 0.208E-03 0.669513 0.126E-02 0.017188 0.361E-04 4953.2495
525 -263.581125 0.207E-03 0.669740 0.126E-02 0.017192 0.358E-04 4954.5674
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.719353496222339E-002
-------
.. >>>>> [ RES MEM : 6.465542 GB ] [ VIRT MEM : 18.092186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7708.612552 s ] [ CPU TIME: 959081.503276 s ] <<<<< ..
* Number of generators 5242876
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.543472 GB ] [ VIRT MEM : 18.178131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7708.728090 s ] [ CPU TIME: 959081.618678 s ] <<<<< ..
* Number of selectors 5242876
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8817820147767913
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.47575270
# PT2 -0.10538051 0.00020702
# rPT2 -0.10359927 0.00020352
#
# E+PT2 -263.58113321 0.00020702
# E+rPT2 -263.57935197 0.00020352
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 6.980545405500038E-003
E = -263.475752699188
Variance = 0.669784591684970 +/- 1.258109396187313E-003
PT norm = 0.131124120444041 +/- 1.363552855688839E-004
PT2 = -0.105380507917932 +/- 2.070187103378588E-004
rPT2 = -0.103599270242949 +/- 2.035194908563267E-004
E+PT2 = -263.581133207106 +/- 2.070187103378588E-004
E+rPT2 = -263.579351969431 +/- 2.035194908563267E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.23687064894
Vee = 296.445730360537
Vecp = 0.000000000000000E+000
T = 263.233343418555
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1132 -263.60569215
-0.1226 -263.60446954
-0.1315 -263.60620403
-0.1411 -263.60739070
-0.1538 -263.60703738
-0.1739 -263.60691746
-0.2102 -263.60467991
=========== ===================
* Number of unique alpha determinants 498293
* Number of unique beta determinants 498306
.. >>>>> [ RES MEM : 8.131989 GB ] [ VIRT MEM : 21.009777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7771.945240 s ] [ CPU TIME: 965566.362478 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) 17.30321888253093
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4757526992 0.006981 0.238E-02
1 -263.4881187903 0.007135 0.230E-03
2 -263.4883687318 0.007163 0.121E-04
3 -263.4884068695 0.007227 0.181E-05
4 -263.4884126047 0.007245 0.305E-06
5 -263.4884135417 0.007237 0.505E-07
6 -263.4884137044 0.007231 0.119E-07
7 -263.4884137408 0.007228 0.294E-08
8 -263.4884137496 0.007226 0.644E-09
9 -263.4884137516 0.007225 0.136E-09
10 -263.4884137520 0.007225 0.253E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.335949 GB ] [ VIRT MEM : 34.324398 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8197.967411 s ] [ CPU TIME: 1011886.568727 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.320267 GB ] [ VIRT MEM : 20.144691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8199.019178 s ] [ CPU TIME: 1011892.669050 s ] <<<<< ..
* Energy of state 1 -263.4884137519641
* S^2 of state 1 0.7224835443099877E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 7.312332 GB ] [ VIRT MEM : 20.144691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8265.933400 s ] [ CPU TIME: 1012490.368211 s ] <<<<< ..
* Number of generators 10485754
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.318123 GB ] [ VIRT MEM : 19.582138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8269.396556 s ] [ CPU TIME: 1012712.519364 s ] <<<<< ..
* Number of selectors 10485754
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4884137519641
.. >>>>> [ RES MEM : 8.971088 GB ] [ VIRT MEM : 21.355595 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8274.155956 s ] [ CPU TIME: 1013211.989751 s ] <<<<< ..
* Number of generators 10485754
* Number of comb teeth 100
.. >>>>> [ RES MEM : 8.971088 GB ] [ VIRT MEM : 21.355595 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8274.383492 s ] [ CPU TIME: 1013212.217107 s ] <<<<< ..
* Number of selectors 10485754
* pt2_n_tasks_max 870
* Number of tasks 11492765
* Number of fragmented tasks 18574
* Number of threads for PT2 128
* Memory (Gb) 59.15755951248109
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.587337 0.188E-02 0.644382 0.653E-02 0.015724 0.445E-03 827.8974
4 -263.588145 0.154E-02 0.648444 0.634E-02 0.015884 0.344E-03 1023.2780
5 -263.587539 0.133E-02 0.647520 0.487E-02 0.015729 0.308E-03 1221.8444
6 -263.587012 0.120E-02 0.643530 0.574E-02 0.015654 0.260E-03 1427.6424
7 -263.586606 0.109E-02 0.639986 0.606E-02 0.015611 0.222E-03 1575.2186
8 -263.584395 0.248E-02 0.624829 0.165E-01 0.015277 0.395E-03 1762.1919
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516 -263.583080 0.228E-03 0.617264 0.144E-02 0.015039 0.381E-04 10607.8462
518 -263.583065 0.227E-03 0.617175 0.143E-02 0.015037 0.380E-04 10612.6664
519 -263.583088 0.228E-03 0.617305 0.144E-02 0.015041 0.381E-04 10620.6720
520 -263.583101 0.228E-03 0.617397 0.144E-02 0.015042 0.381E-04 10634.9096
524 -263.583089 0.226E-03 0.617331 0.143E-02 0.015040 0.379E-04 10640.0228
528 -263.583074 0.226E-03 0.617242 0.142E-02 0.015038 0.378E-04 10660.6183
530 -263.583066 0.225E-03 0.617200 0.142E-02 0.015036 0.377E-04 10669.5430
531 -263.583068 0.225E-03 0.617228 0.142E-02 0.015036 0.377E-04 10690.0046
534 -263.583074 0.224E-03 0.617270 0.141E-02 0.015037 0.375E-04 10704.7448
535 -263.583087 0.224E-03 0.617346 0.141E-02 0.015040 0.375E-04 10708.8928
537 -263.583106 0.224E-03 0.617458 0.141E-02 0.015043 0.374E-04 10718.8675
539 -263.583096 0.223E-03 0.617395 0.140E-02 0.015041 0.373E-04 10734.1606
541 -263.583106 0.222E-03 0.617473 0.140E-02 0.015043 0.372E-04 10739.6430
543 -263.583117 0.222E-03 0.617520 0.140E-02 0.015045 0.371E-04 10753.5158
544 -263.583114 0.222E-03 0.617496 0.139E-02 0.015044 0.370E-04 10757.5308
545 -263.583115 0.221E-03 0.617498 0.139E-02 0.015045 0.370E-04 10776.7099
546 -263.583121 0.221E-03 0.617526 0.139E-02 0.015046 0.369E-04 10782.7954
547 -263.583136 0.221E-03 0.617618 0.139E-02 0.015048 0.369E-04 10787.5185
550 -263.583156 0.220E-03 0.617734 0.139E-02 0.015052 0.369E-04 10800.8697
551 -263.583173 0.221E-03 0.617813 0.139E-02 0.015055 0.370E-04 10805.1743
553 -263.583150 0.221E-03 0.617674 0.138E-02 0.015051 0.369E-04 10817.4892
554 -263.583132 0.221E-03 0.617559 0.139E-02 0.015048 0.370E-04 10826.2563
556 -263.583144 0.220E-03 0.617611 0.138E-02 0.015051 0.369E-04 10837.7640
557 -263.583150 0.220E-03 0.617636 0.138E-02 0.015052 0.368E-04 10849.8448
558 -263.583153 0.220E-03 0.617656 0.138E-02 0.015053 0.368E-04 10853.5655
559 -263.583154 0.219E-03 0.617658 0.138E-02 0.015053 0.367E-04 10866.7690
561 -263.583146 0.219E-03 0.617599 0.137E-02 0.015052 0.367E-04 10873.6824
562 -263.583135 0.219E-03 0.617530 0.137E-02 0.015050 0.367E-04 10878.5068
563 -263.583141 0.218E-03 0.617554 0.137E-02 0.015051 0.366E-04 10887.5440
564 -263.583157 0.219E-03 0.617642 0.137E-02 0.015054 0.367E-04 10898.7430
565 -263.583151 0.218E-03 0.617622 0.137E-02 0.015053 0.366E-04 10902.7578
567 -263.583153 0.218E-03 0.617658 0.136E-02 0.015053 0.365E-04 10922.8901
568 -263.583178 0.219E-03 0.617818 0.137E-02 0.015057 0.367E-04 10936.3989
570 -263.583180 0.218E-03 0.617802 0.137E-02 0.015058 0.365E-04 10951.2773
573 -263.583180 0.217E-03 0.617772 0.136E-02 0.015058 0.365E-04 10965.5818
574 -263.583181 0.217E-03 0.617791 0.136E-02 0.015058 0.364E-04 10970.9385
575 -263.583203 0.218E-03 0.617910 0.136E-02 0.015062 0.366E-04 10975.7543
576 -263.583197 0.217E-03 0.617861 0.136E-02 0.015062 0.366E-04 10985.3288
577 -263.583223 0.219E-03 0.617998 0.136E-02 0.015067 0.368E-04 10995.4358
578 -263.583207 0.219E-03 0.617895 0.136E-02 0.015064 0.368E-04 11000.4960
581 -263.583211 0.218E-03 0.617912 0.136E-02 0.015065 0.367E-04 11013.8056
583 -263.583200 0.217E-03 0.617842 0.136E-02 0.015063 0.366E-04 11027.0922
584 -263.583214 0.217E-03 0.617924 0.136E-02 0.015065 0.366E-04 11033.8089
585 -263.583193 0.218E-03 0.617791 0.136E-02 0.015062 0.367E-04 11048.8444
587 -263.583178 0.218E-03 0.617703 0.136E-02 0.015060 0.366E-04 11064.1494
589 -263.583196 0.217E-03 0.617811 0.136E-02 0.015063 0.366E-04 11067.1168
590 -263.583196 0.217E-03 0.617825 0.135E-02 0.015062 0.365E-04 11076.1203
591 -263.583190 0.217E-03 0.617788 0.135E-02 0.015061 0.365E-04 11082.9101
593 -263.583191 0.216E-03 0.617777 0.135E-02 0.015062 0.363E-04 11097.4288
595 -263.583214 0.216E-03 0.617889 0.134E-02 0.015067 0.364E-04 11116.7348
599 -263.583210 0.215E-03 0.617834 0.134E-02 0.015066 0.362E-04 11128.3523
601 -263.583209 0.214E-03 0.617845 0.134E-02 0.015066 0.361E-04 11131.8270
602 -263.583206 0.214E-03 0.617805 0.133E-02 0.015066 0.361E-04 11145.9962
606 -263.583180 0.213E-03 0.617636 0.133E-02 0.015062 0.359E-04 11165.0569
607 -263.583166 0.213E-03 0.617539 0.133E-02 0.015060 0.359E-04 11183.0939
609 -263.583157 0.213E-03 0.617508 0.133E-02 0.015058 0.358E-04 11191.7353
610 -263.583156 0.212E-03 0.617500 0.132E-02 0.015057 0.358E-04 11194.2487
612 -263.583135 0.212E-03 0.617359 0.132E-02 0.015054 0.358E-04 11213.8637
613 -263.583137 0.212E-03 0.617379 0.132E-02 0.015054 0.357E-04 11219.3160
614 -263.583129 0.212E-03 0.617329 0.132E-02 0.015053 0.357E-04 11227.8544
616 -263.583160 0.212E-03 0.617486 0.132E-02 0.015059 0.358E-04 11232.4453
617 -263.583164 0.212E-03 0.617517 0.132E-02 0.015060 0.357E-04 11239.2789
618 -263.583152 0.212E-03 0.617436 0.132E-02 0.015058 0.357E-04 11243.5723
622 -263.583162 0.211E-03 0.617521 0.131E-02 0.015059 0.356E-04 11263.3943
623 -263.583168 0.211E-03 0.617568 0.131E-02 0.015060 0.355E-04 11267.5096
624 -263.583175 0.211E-03 0.617617 0.131E-02 0.015061 0.355E-04 11277.1140
625 -263.583179 0.210E-03 0.617625 0.131E-02 0.015062 0.355E-04 11288.7937
626 -263.583174 0.210E-03 0.617595 0.131E-02 0.015061 0.354E-04 11291.7209
630 -263.583174 0.209E-03 0.617591 0.130E-02 0.015062 0.352E-04 11311.4235
631 -263.583180 0.209E-03 0.617625 0.130E-02 0.015063 0.352E-04 11318.2681
632 -263.583192 0.209E-03 0.617698 0.130E-02 0.015065 0.352E-04 11321.3241
633 -263.583189 0.208E-03 0.617672 0.130E-02 0.015064 0.352E-04 11331.2104
634 -263.583197 0.208E-03 0.617744 0.130E-02 0.015065 0.351E-04 11338.2635
636 -263.583195 0.208E-03 0.617736 0.130E-02 0.015065 0.350E-04 11340.1941
639 -263.583204 0.207E-03 0.617825 0.129E-02 0.015065 0.348E-04 11369.0969
640 -263.583206 0.207E-03 0.617856 0.129E-02 0.015065 0.348E-04 11375.3450
641 -263.583201 0.206E-03 0.617824 0.129E-02 0.015065 0.347E-04 11381.1184
644 -263.583207 0.206E-03 0.617880 0.129E-02 0.015065 0.347E-04 11385.1445
645 -263.583210 0.206E-03 0.617905 0.128E-02 0.015065 0.346E-04 11388.5738
647 -263.583220 0.205E-03 0.617944 0.128E-02 0.015067 0.346E-04 11410.2413
651 -263.583241 0.205E-03 0.618059 0.128E-02 0.015071 0.345E-04 11419.2836
655 -263.583232 0.203E-03 0.618019 0.127E-02 0.015070 0.342E-04 11428.8426
656 -263.583237 0.203E-03 0.618062 0.127E-02 0.015070 0.342E-04 11430.6001
657 -263.583248 0.203E-03 0.618116 0.127E-02 0.015072 0.342E-04 11435.1158
659 -263.583234 0.203E-03 0.618031 0.126E-02 0.015070 0.341E-04 11436.1580
661 -263.583234 0.202E-03 0.618029 0.126E-02 0.015070 0.340E-04 11463.3680
662 -263.583245 0.202E-03 0.618090 0.126E-02 0.015072 0.340E-04 11468.5043
664 -263.583251 0.201E-03 0.618128 0.126E-02 0.015073 0.339E-04 11484.4659
669 -263.583243 0.200E-03 0.618081 0.125E-02 0.015072 0.338E-04 11490.2737
670 -263.583258 0.201E-03 0.618160 0.125E-02 0.015074 0.338E-04 11512.5566
672 -263.583235 0.201E-03 0.618009 0.125E-02 0.015071 0.338E-04 11518.6287
673 -263.583231 0.201E-03 0.617981 0.125E-02 0.015070 0.338E-04 11527.5916
674 -263.583236 0.200E-03 0.618012 0.125E-02 0.015071 0.338E-04 11528.8964
675 -263.583245 0.200E-03 0.618056 0.125E-02 0.015073 0.338E-04 11530.9114
676 -263.583241 0.200E-03 0.618017 0.125E-02 0.015072 0.337E-04 11533.3358
679 -263.583258 0.200E-03 0.618137 0.125E-02 0.015075 0.336E-04 11540.0074
681 -263.583234 0.200E-03 0.617981 0.125E-02 0.015071 0.337E-04 11557.5153
682 -263.583238 0.200E-03 0.618014 0.125E-02 0.015071 0.336E-04 11567.7431
683 -263.583243 0.199E-03 0.618054 0.125E-02 0.015072 0.336E-04 11578.3516
684 -263.583240 0.199E-03 0.618024 0.124E-02 0.015072 0.335E-04 11581.6205
686 -263.583229 0.199E-03 0.617947 0.124E-02 0.015070 0.334E-04 11584.8233
687 -263.583233 0.198E-03 0.617966 0.124E-02 0.015071 0.334E-04 11605.2414
690 -263.583227 0.198E-03 0.617924 0.124E-02 0.015070 0.333E-04 11614.5355
692 -263.583218 0.197E-03 0.617855 0.123E-02 0.015069 0.332E-04 11616.5174
694 -263.583215 0.197E-03 0.617815 0.123E-02 0.015069 0.331E-04 11629.9538
700 -263.583202 0.195E-03 0.617769 0.122E-02 0.015066 0.329E-04 11635.0876
701 -263.583201 0.195E-03 0.617761 0.122E-02 0.015066 0.328E-04 11657.8903
704 -263.583196 0.194E-03 0.617720 0.121E-02 0.015065 0.327E-04 11668.3686
707 -263.583181 0.194E-03 0.617658 0.121E-02 0.015062 0.327E-04 11679.6320
710 -263.583176 0.194E-03 0.617617 0.121E-02 0.015061 0.325E-04 11681.5997
711 -263.583175 0.193E-03 0.617609 0.121E-02 0.015061 0.325E-04 11708.3795
713 -263.583175 0.193E-03 0.617606 0.120E-02 0.015061 0.324E-04 11713.4657
714 -263.583189 0.193E-03 0.617691 0.121E-02 0.015064 0.324E-04 11717.3902
717 -263.583163 0.193E-03 0.617547 0.120E-02 0.015059 0.324E-04 11724.8655
718 -263.583147 0.193E-03 0.617437 0.121E-02 0.015057 0.325E-04 11728.6088
719 -263.583156 0.193E-03 0.617486 0.121E-02 0.015058 0.325E-04 11729.7864
720 -263.583165 0.193E-03 0.617551 0.121E-02 0.015059 0.324E-04 11751.8621
722 -263.583152 0.193E-03 0.617469 0.121E-02 0.015057 0.324E-04 11759.5207
724 -263.583149 0.192E-03 0.617444 0.120E-02 0.015057 0.323E-04 11761.8237
725 -263.583146 0.192E-03 0.617423 0.120E-02 0.015057 0.323E-04 11770.7544
728 -263.583163 0.192E-03 0.617496 0.120E-02 0.015060 0.324E-04 11774.3526
729 -263.583157 0.192E-03 0.617469 0.120E-02 0.015059 0.324E-04 11775.4539
731 -263.583169 0.192E-03 0.617553 0.120E-02 0.015061 0.323E-04 11777.6373
735 -263.583160 0.191E-03 0.617500 0.119E-02 0.015059 0.322E-04 11782.5980
737 -263.583187 0.192E-03 0.617661 0.120E-02 0.015064 0.323E-04 11800.3592
738 -263.583190 0.192E-03 0.617675 0.120E-02 0.015064 0.323E-04 11805.0934
739 -263.583186 0.192E-03 0.617640 0.119E-02 0.015064 0.322E-04 11807.4393
740 -263.583194 0.192E-03 0.617683 0.119E-02 0.015065 0.322E-04 11810.6523
741 -263.583185 0.191E-03 0.617623 0.119E-02 0.015064 0.322E-04 11824.1724
742 -263.583178 0.191E-03 0.617568 0.119E-02 0.015063 0.322E-04 11827.1607
745 -263.583163 0.191E-03 0.617436 0.119E-02 0.015061 0.322E-04 11830.8900
746 -263.583154 0.191E-03 0.617377 0.119E-02 0.015060 0.322E-04 11854.5200
747 -263.583168 0.191E-03 0.617473 0.119E-02 0.015062 0.322E-04 11859.4781
748 -263.583179 0.192E-03 0.617538 0.119E-02 0.015063 0.322E-04 11876.7016
760 -263.583164 0.189E-03 0.617470 0.118E-02 0.015061 0.318E-04 11900.2201
761 -263.583163 0.189E-03 0.617458 0.118E-02 0.015061 0.318E-04 11920.8925
767 -263.583200 0.189E-03 0.617693 0.118E-02 0.015066 0.317E-04 11922.9945
770 -263.583190 0.188E-03 0.617633 0.117E-02 0.015065 0.316E-04 11925.2295
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.506551152178304E-002
-------
.. >>>>> [ RES MEM : 9.684677 GB ] [ VIRT MEM : 21.925167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20238.522792 s ] [ CPU TIME: 2534163.048777 s ] <<<<< ..
* Number of generators 10485754
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.485458 GB ] [ VIRT MEM : 21.725903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20238.791857 s ] [ CPU TIME: 2534163.317707 s ] <<<<< ..
* Number of selectors 10485754
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8937439768255545
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.48841375
# PT2 -0.09478224 0.00018810
# rPT2 -0.09337549 0.00018530
#
# E+PT2 -263.58319599 0.00018810
# E+rPT2 -263.58178924 0.00018530
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 7.224835443099877E-003
E = -263.488413751964
Variance = 0.617682900029141 +/- 1.174175802609922E-003
PT norm = 0.122741645425597 +/- 1.287840657537282E-004
PT2 = -9.478223617810075E-002 +/- 1.880961028363417E-004
rPT2 = -9.337548670726042E-002 +/- 1.853043973037254E-004
E+PT2 = -263.583195988142 +/- 1.880961028363417E-004
E+rPT2 = -263.581789238671 +/- 1.853043973037254E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.25167324976
Vee = 296.421419318516
Vecp = 0.000000000000000E+000
T = 263.259796008625
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1036 -263.60404922
-0.1132 -263.60478411
-0.1226 -263.60443811
-0.1315 -263.60549944
-0.1411 -263.60645157
-0.1538 -263.60643894
-0.1739 -263.60652148
=========== ===================
* Number of unique alpha determinants 838133
* Number of unique beta determinants 837828
.. >>>>> [ RES MEM : 12.591267 GB ] [ VIRT MEM : 26.844215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20443.712335 s ] [ CPU TIME: 2555327.052381 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) 33.77444838732481
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4884137520 0.007225 0.237E-02
1 -263.5012905691 0.007091 0.228E-03
2 -263.5015466986 0.007096 0.126E-04
3 -263.5015857437 0.007155 0.207E-05
4 -263.5015925368 0.007173 0.441E-06
5 -263.5015938878 0.007162 0.802E-07
6 -263.5015941678 0.007155 0.201E-07
7 -263.5015942317 0.007153 0.413E-08
8 -263.5015942446 0.007153 0.887E-09
9 -263.5015942473 0.007152 0.201E-09
10 -263.5015942479 0.007152 0.435E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 34.489693 GB ] [ VIRT MEM : 55.031731 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22057.836748 s ] [ CPU TIME: 2727483.611340 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.458385 GB ] [ VIRT MEM : 26.672337 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22059.671947 s ] [ CPU TIME: 2727485.439944 s ] <<<<< ..
* Energy of state 1 -263.5015942478897
* S^2 of state 1 0.7151586909001475E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 12.450546 GB ] [ VIRT MEM : 26.672337 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22187.624451 s ] [ CPU TIME: 2728525.683965 s ] <<<<< ..
* Number of generators 20971493
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.348335 GB ] [ VIRT MEM : 25.603577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22194.434724 s ] [ CPU TIME: 2728877.902929 s ] <<<<< ..
* Number of selectors 20971493
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.5015942478897
.. >>>>> [ RES MEM : 15.526825 GB ] [ VIRT MEM : 28.947163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22203.354034 s ] [ CPU TIME: 2729669.096788 s ] <<<<< ..
* Number of generators 20971493
* Number of comb teeth 100
.. >>>>> [ RES MEM : 15.526825 GB ] [ VIRT MEM : 28.947163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22203.821234 s ] [ CPU TIME: 2729669.563413 s ] <<<<< ..
* Number of selectors 20971493
* pt2_n_tasks_max 870
* Number of tasks 21982870
* Number of fragmented tasks 18790
* Number of threads for PT2 128
* Memory (Gb) 60.30091816227883
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.589410 0.456E-02 0.580441 0.271E-01 0.013738 0.799E-03 1606.5549
4 -263.586190 0.467E-02 0.561009 0.280E-01 0.013194 0.801E-03 1992.6175
5 -263.585803 0.356E-02 0.558305 0.214E-01 0.013142 0.608E-03 2387.2443
6 -263.587363 0.330E-02 0.569574 0.209E-01 0.013360 0.541E-03 2772.2095
7 -263.586329 0.297E-02 0.563284 0.187E-01 0.013189 0.487E-03 3076.7526
8 -263.584921 0.294E-02 0.554135 0.187E-01 0.012971 0.477E-03 3441.8465
9 -263.584414 0.264E-02 0.550930 0.167E-01 0.012891 0.426E-03 3791.9037
10 -263.585347 0.254E-02 0.557793 0.165E-01 0.013019 0.403E-03 3904.5536
11 -263.585286 0.229E-02 0.556989 0.149E-01 0.013024 0.363E-03 3951.3213
12 -263.585690 0.213E-02 0.559578 0.138E-01 0.013088 0.337E-03 4203.0155
13 -263.585119 0.204E-02 0.556850 0.130E-01 0.012977 0.330E-03 4316.6095
14 -263.585023 0.189E-02 0.555915 0.120E-01 0.012969 0.305E-03 4564.6572
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971 -263.585683 0.181E-03 0.563193 0.116E-02 0.013003 0.296E-04 23596.4784
974 -263.585701 0.181E-03 0.563308 0.116E-02 0.013006 0.296E-04 23614.5017
975 -263.585692 0.181E-03 0.563247 0.116E-02 0.013005 0.296E-04 23621.2098
977 -263.585704 0.181E-03 0.563327 0.116E-02 0.013006 0.296E-04 23629.5900
981 -263.585694 0.181E-03 0.563244 0.116E-02 0.013005 0.295E-04 23649.2165
985 -263.585722 0.181E-03 0.563422 0.116E-02 0.013009 0.295E-04 23684.7098
987 -263.585730 0.180E-03 0.563487 0.116E-02 0.013011 0.295E-04 23711.5913
988 -263.585728 0.180E-03 0.563468 0.116E-02 0.013010 0.294E-04 23717.8816
994 -263.585721 0.180E-03 0.563430 0.115E-02 0.013009 0.293E-04 23737.2182
996 -263.585743 0.180E-03 0.563540 0.115E-02 0.013013 0.294E-04 23740.3433
999 -263.585748 0.180E-03 0.563571 0.115E-02 0.013014 0.293E-04 23774.6715
1002 -263.585774 0.179E-03 0.563745 0.115E-02 0.013018 0.292E-04 23790.2363
1003 -263.585766 0.179E-03 0.563698 0.115E-02 0.013017 0.293E-04 23793.9245
1004 -263.585766 0.179E-03 0.563695 0.115E-02 0.013017 0.292E-04 23800.0693
1005 -263.585765 0.179E-03 0.563692 0.114E-02 0.013017 0.292E-04 23807.3465
1012 -263.585784 0.179E-03 0.563809 0.115E-02 0.013020 0.292E-04 23825.7257
1019 -263.585788 0.178E-03 0.563821 0.114E-02 0.013021 0.292E-04 23828.8407
1021 -263.585791 0.178E-03 0.563839 0.114E-02 0.013021 0.291E-04 23864.0428
1022 -263.585792 0.178E-03 0.563839 0.114E-02 0.013022 0.291E-04 23882.5854
1023 -263.585796 0.178E-03 0.563857 0.114E-02 0.013023 0.291E-04 23894.9501
1026 -263.585806 0.178E-03 0.563932 0.114E-02 0.013024 0.291E-04 23898.3720
1029 -263.585811 0.177E-03 0.563959 0.114E-02 0.013025 0.290E-04 23913.2624
1035 -263.585817 0.177E-03 0.564017 0.113E-02 0.013025 0.289E-04 23962.5940
1040 -263.585824 0.176E-03 0.564056 0.113E-02 0.013027 0.288E-04 23980.7649
1042 -263.585811 0.176E-03 0.563979 0.113E-02 0.013025 0.288E-04 23985.3026
1043 -263.585812 0.176E-03 0.563991 0.113E-02 0.013024 0.288E-04 23988.0215
1045 -263.585815 0.176E-03 0.564011 0.113E-02 0.013025 0.287E-04 24002.7733
1051 -263.585809 0.175E-03 0.563975 0.112E-02 0.013024 0.287E-04 24010.2108
1052 -263.585804 0.175E-03 0.563945 0.112E-02 0.013023 0.287E-04 24013.4993
1053 -263.585806 0.175E-03 0.563953 0.112E-02 0.013023 0.286E-04 24047.3258
1054 -263.585800 0.175E-03 0.563922 0.112E-02 0.013022 0.286E-04 24052.0871
1056 -263.585799 0.175E-03 0.563919 0.112E-02 0.013022 0.286E-04 24060.2028
1057 -263.585801 0.175E-03 0.563927 0.112E-02 0.013022 0.285E-04 24069.7157
1059 -263.585809 0.175E-03 0.564002 0.112E-02 0.013023 0.285E-04 24074.8305
1060 -263.585818 0.175E-03 0.564052 0.112E-02 0.013025 0.285E-04 24076.7408
1061 -263.585819 0.174E-03 0.564071 0.112E-02 0.013025 0.285E-04 24091.9631
1067 -263.585834 0.174E-03 0.564168 0.112E-02 0.013027 0.285E-04 24095.9269
1070 -263.585827 0.174E-03 0.564103 0.112E-02 0.013026 0.285E-04 24141.0950
1072 -263.585818 0.174E-03 0.564043 0.112E-02 0.013025 0.284E-04 24158.4855
1074 -263.585824 0.174E-03 0.564077 0.112E-02 0.013026 0.284E-04 24166.4296
1076 -263.585820 0.174E-03 0.564055 0.111E-02 0.013025 0.284E-04 24180.0844
1079 -263.585809 0.173E-03 0.563975 0.111E-02 0.013024 0.283E-04 24185.8745
1080 -263.585805 0.173E-03 0.563955 0.111E-02 0.013023 0.283E-04 24231.1365
1085 -263.585800 0.172E-03 0.563897 0.111E-02 0.013023 0.281E-04 24241.5312
1089 -263.585792 0.172E-03 0.563849 0.110E-02 0.013021 0.281E-04 24256.7416
1091 -263.585803 0.172E-03 0.563919 0.110E-02 0.013023 0.281E-04 24269.4896
1097 -263.585806 0.172E-03 0.563927 0.110E-02 0.013024 0.280E-04 24270.8974
1098 -263.585811 0.172E-03 0.563958 0.110E-02 0.013025 0.280E-04 24274.0848
1099 -263.585811 0.172E-03 0.563969 0.110E-02 0.013025 0.280E-04 24278.5987
1101 -263.585804 0.172E-03 0.563909 0.110E-02 0.013024 0.280E-04 24284.5147
1103 -263.585799 0.171E-03 0.563872 0.110E-02 0.013023 0.279E-04 24333.6174
1106 -263.585791 0.172E-03 0.563832 0.110E-02 0.013022 0.280E-04 24341.0982
1107 -263.585793 0.172E-03 0.563843 0.110E-02 0.013022 0.280E-04 24342.3646
1108 -263.585791 0.171E-03 0.563835 0.110E-02 0.013021 0.279E-04 24347.8246
1111 -263.585782 0.171E-03 0.563779 0.110E-02 0.013020 0.279E-04 24360.4330
1119 -263.585833 0.172E-03 0.564088 0.110E-02 0.013029 0.280E-04 24376.8220
1122 -263.585855 0.172E-03 0.564219 0.110E-02 0.013032 0.281E-04 24418.3879
1123 -263.585858 0.172E-03 0.564239 0.110E-02 0.013033 0.281E-04 24431.4067
1126 -263.585853 0.172E-03 0.564204 0.110E-02 0.013032 0.281E-04 24436.5896
1127 -263.585858 0.172E-03 0.564226 0.110E-02 0.013033 0.281E-04 24449.8798
1134 -263.585877 0.172E-03 0.564336 0.110E-02 0.013036 0.280E-04 24454.0313
1135 -263.585873 0.171E-03 0.564317 0.110E-02 0.013035 0.280E-04 24455.9218
1138 -263.585876 0.171E-03 0.564338 0.110E-02 0.013036 0.280E-04 24502.6590
1140 -263.585884 0.171E-03 0.564388 0.110E-02 0.013037 0.280E-04 24512.7039
1141 -263.585882 0.171E-03 0.564374 0.110E-02 0.013037 0.280E-04 24515.8869
1142 -263.585891 0.171E-03 0.564436 0.110E-02 0.013038 0.280E-04 24529.2102
1147 -263.585881 0.171E-03 0.564385 0.110E-02 0.013036 0.280E-04 24538.5712
1152 -263.585873 0.171E-03 0.564344 0.110E-02 0.013035 0.279E-04 24542.0057
1153 -263.585864 0.171E-03 0.564288 0.110E-02 0.013033 0.280E-04 24550.1498
1154 -263.585867 0.171E-03 0.564308 0.110E-02 0.013034 0.279E-04 24557.1324
1155 -263.585873 0.171E-03 0.564341 0.110E-02 0.013035 0.279E-04 24595.0407
1156 -263.585869 0.171E-03 0.564310 0.110E-02 0.013034 0.279E-04 24604.7074
1157 -263.585860 0.171E-03 0.564251 0.110E-02 0.013033 0.279E-04 24606.5489
1159 -263.585863 0.171E-03 0.564265 0.109E-02 0.013033 0.279E-04 24612.9833
1160 -263.585860 0.171E-03 0.564247 0.109E-02 0.013033 0.279E-04 24618.3947
1163 -263.585867 0.171E-03 0.564274 0.109E-02 0.013034 0.278E-04 24628.0477
1167 -263.585870 0.170E-03 0.564323 0.109E-02 0.013034 0.278E-04 24632.5335
1168 -263.585860 0.170E-03 0.564263 0.109E-02 0.013033 0.278E-04 24637.5676
1171 -263.585858 0.170E-03 0.564253 0.109E-02 0.013032 0.278E-04 24684.3912
1174 -263.585846 0.170E-03 0.564180 0.109E-02 0.013030 0.277E-04 24690.3588
1175 -263.585852 0.170E-03 0.564220 0.109E-02 0.013031 0.277E-04 24696.0081
1176 -263.585854 0.170E-03 0.564231 0.109E-02 0.013031 0.277E-04 24707.4685
1179 -263.585864 0.170E-03 0.564280 0.109E-02 0.013033 0.277E-04 24715.8801
1187 -263.585842 0.169E-03 0.564142 0.108E-02 0.013030 0.276E-04 24719.4729
1188 -263.585841 0.169E-03 0.564140 0.108E-02 0.013030 0.276E-04 24731.9684
1190 -263.585834 0.169E-03 0.564088 0.108E-02 0.013029 0.276E-04 24781.8808
1192 -263.585834 0.168E-03 0.564086 0.108E-02 0.013029 0.275E-04 24789.2713
1193 -263.585833 0.168E-03 0.564086 0.108E-02 0.013029 0.275E-04 24830.1062
1205 -263.585869 0.168E-03 0.564302 0.108E-02 0.013035 0.275E-04 24831.6176
1206 -263.585871 0.168E-03 0.564318 0.108E-02 0.013035 0.275E-04 24834.2208
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.303523000383461E-002
-------
.. >>>>> [ RES MEM : 20.937233 GB ] [ VIRT MEM : 34.517517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47116.350302 s ] [ CPU TIME: 5894157.315667 s ] <<<<< ..
* Number of generators 20971493
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 20.937233 GB ] [ VIRT MEM : 34.517517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47116.815403 s ] [ CPU TIME: 5894157.780544 s ] <<<<< ..
* Number of selectors 20971493
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9056534590546724
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.50159425
# PT2 -0.08427693 0.00016819
# rPT2 -0.08319250 0.00016602
#
# E+PT2 -263.58587118 0.00016819
# E+rPT2 -263.58478674 0.00016602
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 7.151586909001475E-003
E = -263.501594247890
Variance = 0.564317748082023 +/- 1.075842600490762E-003
PT norm = 0.114171931768866 +/- 1.203828876954774E-004
PT2 = -8.427692986542322E-002 +/- 1.681878031833071E-004
rPT2 = -8.319249653845130E-002 +/- 1.660236467616930E-004
E+PT2 = -263.585871177755 +/- 1.681878031833071E-004
E+rPT2 = -263.584786744428 +/- 1.660236467616930E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044170655
Ven = -1032.26692328603
Vee = 296.396226560787
Vecp = 0.000000000000000E+000
T = 263.287058306701
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0934 -263.60927562
-0.1036 -263.60684582
-0.1132 -263.60628580
-0.1226 -263.60565626
-0.1315 -263.60607323
-0.1411 -263.60661183
-0.1538 -263.60656911
=========== ===================
* Number of unique alpha determinants 1428763
* Number of unique beta determinants 1428079
.. >>>>> [ RES MEM : 23.403511 GB ] [ VIRT MEM : 40.001507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47879.730101 s ] [ CPU TIME: 5971285.333401 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) 66.24962629377842
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.5015942479 0.007152 0.231E-02
1 -263.5147793652 0.006857 0.107E-03
2 -263.5149749415 0.006763 0.108E-04
3 -263.5150048278 0.006771 0.232E-05
4 -263.5150114553 0.006768 0.525E-06
5 -263.5150129926 0.006756 0.107E-06
6 -263.5150133438 0.006749 0.251E-07
7 -263.5150134263 0.006748 0.546E-08
8 -263.5150134442 0.006747 0.115E-08
9 -263.5150134479 0.006747 0.272E-09
10 -263.5150134488 0.006746 0.658E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 67.171829 GB ] [ VIRT MEM : 96.376522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54110.765869 s ] [ CPU TIME: 6617499.189401 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.109272 GB ] [ VIRT MEM : 39.657753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54114.379417 s ] [ CPU TIME: 6617502.794239 s ] <<<<< ..
* Energy of state 1 -263.5150134488287
* S^2 of state 1 0.6746255149760281E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 23.101463 GB ] [ VIRT MEM : 39.658508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54366.002651 s ] [ CPU TIME: 6619271.787586 s ] <<<<< ..
* Number of generators 41942986
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 21.958221 GB ] [ VIRT MEM : 35.288231 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54379.531639 s ] [ CPU TIME: 6619778.586065 s ] <<<<< ..
* Number of selectors 41942986
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.5150134488287
.. >>>>> [ RES MEM : 28.303013 GB ] [ VIRT MEM : 41.999176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54398.780116 s ] [ CPU TIME: 6621484.674821 s ] <<<<< ..
* Number of generators 41942986
* Number of comb teeth 100
.. >>>>> [ RES MEM : 28.303013 GB ] [ VIRT MEM : 41.999176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54399.779052 s ] [ CPU TIME: 6621485.673356 s ] <<<<< ..
* Number of selectors 41942986
* pt2_n_tasks_max 870
* Number of tasks 42984539
* Number of fragmented tasks 19267
* Number of threads for PT2 128
* Memory (Gb) 62.58763597987592
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.593754 0.412E-02 0.538697 0.326E-01 0.011932 0.532E-03 3229.5083
4 -263.589875 0.507E-02 0.514460 0.344E-01 0.011296 0.782E-03 4010.7124
5 -263.588946 0.396E-02 0.509133 0.266E-01 0.011147 0.612E-03 4722.5404
6 -263.588620 0.320E-02 0.508325 0.214E-01 0.011064 0.501E-03 5493.3924
7 -263.589250 0.276E-02 0.512330 0.184E-01 0.011158 0.431E-03 6007.8845
8 -263.588317 0.257E-02 0.506753 0.169E-01 0.011000 0.405E-03 6747.8398
9 -263.588724 0.229E-02 0.508489 0.149E-01 0.011081 0.365E-03 7465.9396
10 -263.588778 0.204E-02 0.509173 0.133E-01 0.011081 0.325E-03 7698.0092
11 -263.589534 0.200E-02 0.514403 0.132E-01 0.011189 0.314E-03 7943.3075
12 -263.588946 0.192E-02 0.511013 0.125E-01 0.011087 0.304E-03 8499.1784
13 -263.588017 0.200E-02 0.504257 0.133E-01 0.010957 0.310E-03 8744.5843
14 -263.588238 0.186E-02 0.506521 0.125E-01 0.010975 0.287E-03 9256.9101
15 -263.588607 0.177E-02 0.508549 0.118E-01 0.011043 0.275E-03 9644.9357
16 -263.588451 0.166E-02 0.507731 0.111E-01 0.011016 0.259E-03 9686.5406
17 -263.588596 0.157E-02 0.508975 0.105E-01 0.011028 0.243E-03 9832.4382
18 -263.589001 0.153E-02 0.511410 0.102E-01 0.011095 0.239E-03 10342.2171
19 -263.589571 0.156E-02 0.514688 0.102E-01 0.011197 0.248E-03 10941.0736
20 -263.589620 0.148E-02 0.514955 0.965E-02 0.011205 0.236E-03 11519.5172
21 -263.589145 0.149E-02 0.511823 0.971E-02 0.011131 0.236E-03 11620.2251
22 -263.588675 0.149E-02 0.508881 0.972E-02 0.011055 0.238E-03 11782.8209
23 -263.588652 0.143E-02 0.508728 0.929E-02 0.011053 0.227E-03 11960.4327
24 -263.588389 0.139E-02 0.507054 0.905E-02 0.011011 0.221E-03 12235.5579
25 -263.587947 0.141E-02 0.503961 0.923E-02 0.010945 0.222E-03 12470.6719
26 -263.587725 0.137E-02 0.502473 0.899E-02 0.010911 0.216E-03 12566.0502
27 -263.587774 0.132E-02 0.502825 0.865E-02 0.010918 0.208E-03 13108.3295
28 -263.587525 0.129E-02 0.500876 0.856E-02 0.010886 0.203E-03 13579.4756
29 -263.587764 0.127E-02 0.502554 0.843E-02 0.010920 0.199E-03 14042.7040
30 -263.587774 0.123E-02 0.502829 0.815E-02 0.010917 0.192E-03 14524.8715
31 -263.587601 0.120E-02 0.502008 0.792E-02 0.010884 0.189E-03 14641.2311
32 -263.587685 0.117E-02 0.502430 0.768E-02 0.010901 0.184E-03 15047.1748
33 -263.587876 0.115E-02 0.504056 0.762E-02 0.010923 0.179E-03 15244.6444
34 -263.587814 0.111E-02 0.503583 0.741E-02 0.010914 0.174E-03 15719.6101
35 -263.587946 0.109E-02 0.504566 0.726E-02 0.010932 0.170E-03 15912.4286
36 -263.588087 0.107E-02 0.505315 0.709E-02 0.010958 0.167E-03 16027.9203
37 -263.587967 0.105E-02 0.504448 0.695E-02 0.010940 0.164E-03 16115.2988
38 -263.587985 0.102E-02 0.504461 0.677E-02 0.010945 0.160E-03 16260.9785
39 -263.588034 0.992E-03 0.504954 0.661E-02 0.010949 0.155E-03 16425.5939
40 -263.587931 0.972E-03 0.504325 0.647E-02 0.010930 0.153E-03 16560.3806
41 -263.588235 0.996E-03 0.506175 0.658E-02 0.010981 0.157E-03 16930.3964
42 -263.587944 0.102E-02 0.503971 0.679E-02 0.010942 0.158E-03 17298.4801
43 -263.587634 0.104E-02 0.501713 0.701E-02 0.010898 0.161E-03 17700.3546
44 -263.587655 0.102E-02 0.501985 0.686E-02 0.010899 0.157E-03 17786.1343
45 -263.587752 0.998E-03 0.502663 0.674E-02 0.010913 0.154E-03 17957.0169
46 -263.587812 0.977E-03 0.502972 0.660E-02 0.010924 0.151E-03 18020.7783
47 -263.587802 0.956E-03 0.502872 0.645E-02 0.010923 0.148E-03 18392.3695
48 -263.587742 0.938E-03 0.502357 0.633E-02 0.010915 0.145E-03 18470.3757
49 -263.587939 0.940E-03 0.503632 0.633E-02 0.010948 0.146E-03 18626.1622
50 -263.587911 0.921E-03 0.503443 0.621E-02 0.010943 0.143E-03 18851.5335
51 -263.587879 0.904E-03 0.503237 0.609E-02 0.010938 0.140E-03 19013.6641
52 -263.587799 0.890E-03 0.502825 0.598E-02 0.010922 0.139E-03 19189.6428
53 -263.587839 0.874E-03 0.503148 0.588E-02 0.010929 0.136E-03 19248.5902
54 -263.587751 0.862E-03 0.502641 0.579E-02 0.010913 0.134E-03 19477.9880
55 -263.587799 0.847E-03 0.502839 0.569E-02 0.010923 0.132E-03 19600.2804
56 -263.587743 0.833E-03 0.502438 0.560E-02 0.010914 0.130E-03 19639.6561
57 -263.587741 0.819E-03 0.502460 0.550E-02 0.010913 0.128E-03 19657.8350
58 -263.587757 0.804E-03 0.502574 0.540E-02 0.010915 0.126E-03 19867.3808
59 -263.587755 0.791E-03 0.502620 0.531E-02 0.010914 0.123E-03 19901.7969
60 -263.587805 0.779E-03 0.502979 0.523E-02 0.010922 0.122E-03 19999.0705
61 -263.587776 0.767E-03 0.502753 0.516E-02 0.010918 0.120E-03 20147.7566
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