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CBD/CBD_CIPSI/D4h/Pop/triplet_only/CBD_D4h.fci.out

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CIPSI output files
2021-04-14 11:41:05 +02:00
Date: 25/02/2021 16:05:32
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D4h
Task server running : tcp://172.28.0.238:41279
* mo_num 80
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001768 s ] [ CPU TIME: 0.188633 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.013102 s ] [ CPU TIME: 0.860600 s ] <<<<< ..
* N_int 2
MO map initialized: 5250420
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.015484 s ] [ CPU TIME: 1.004987 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.016771 s ] [ CPU TIME: 1.082563 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019627 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.020694 s ] [ CPU TIME: 1.310642 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019665 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.023589 s ] [ CPU TIME: 1.487327 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019680 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.026686 s ] [ CPU TIME: 1.665590 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019703 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.029592 s ] [ CPU TIME: 1.836030 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019863 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.032590 s ] [ CPU TIME: 2.019904 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019863 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.033446 s ] [ CPU TIME: 2.074474 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021336 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082988 s ] [ CPU TIME: 4.123455 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021477 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.085521 s ] [ CPU TIME: 4.284675 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021496 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088011 s ] [ CPU TIME: 4.442753 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021500 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.090221 s ] [ CPU TIME: 4.583079 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 36.3832054138184 MB
Number of AO integrals : 3212443
cpu time : 86.0924290000000 s
wall time : 1.52758908271790 s ( x 56.3583688663340 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.072948 GB ] [ VIRT MEM : 5.165707 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.578016 s ] [ CPU TIME: 88.941318 s ] <<<<< ..
Buffers : 17.57608 MB / core
80.95238 % in 2.77153277397156 s 48.6778182983398 MB
Molecular integrals provided:
Size of MO map 53.8255424499512 MB
Number of MO integrals: 2767918
cpu time : 234.575844000000 s
wall time : 3.36384606361389 s ( x 69.7344169631791 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.529140 GB ] [ VIRT MEM : 5.697075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.926930 s ] [ CPU TIME: 322.890666 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.529140 GB ] [ VIRT MEM : 5.697075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.928283 s ] [ CPU TIME: 322.985405 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 14394204
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.636372 GB ] [ VIRT MEM : 5.804501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.037487 s ] [ CPU TIME: 330.700392 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.636372 GB ] [ VIRT MEM : 5.804501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.038107 s ] [ CPU TIME: 330.744348 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.065384 GB ] [ VIRT MEM : 6.233704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.560365 s ] [ CPU TIME: 336.866217 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.065639 GB ] [ VIRT MEM : 6.233704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.605871 s ] [ CPU TIME: 337.723901 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.065639 GB ] [ VIRT MEM : 6.233704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.606511 s ] [ CPU TIME: 337.769357 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.065639 GB ] [ VIRT MEM : 6.662907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.607676 s ] [ CPU TIME: 337.844151 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.074879 GB ] [ VIRT MEM : 6.674648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.609920 s ] [ CPU TIME: 338.000162 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.074879 GB ] [ VIRT MEM : 6.674648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.610534 s ] [ CPU TIME: 338.043459 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.074879 GB ] [ VIRT MEM : 6.674648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.611776 s ] [ CPU TIME: 338.130523 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.074879 GB ] [ VIRT MEM : 6.674648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.612410 s ] [ CPU TIME: 338.175342 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.465919 GB ] [ VIRT MEM : 8.557301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.893936 s ] [ CPU TIME: 358.102811 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.465919 GB ] [ VIRT MEM : 8.557301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.896150 s ] [ CPU TIME: 358.258467 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.468433 GB ] [ VIRT MEM : 8.623520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.908112 s ] [ CPU TIME: 359.063813 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.468433 GB ] [ VIRT MEM : 8.623520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.908949 s ] [ CPU TIME: 359.123577 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.469437 GB ] [ VIRT MEM : 8.623520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.912588 s ] [ CPU TIME: 359.357958 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.469437 GB ] [ VIRT MEM : 8.623520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.914202 s ] [ CPU TIME: 359.471274 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.469620 GB ] [ VIRT MEM : 8.623520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.918032 s ] [ CPU TIME: 359.741274 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.469620 GB ] [ VIRT MEM : 8.623520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.918659 s ] [ CPU TIME: 359.785692 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.469620 GB ] [ VIRT MEM : 8.623520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.919427 s ] [ CPU TIME: 359.839701 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.469620 GB ] [ VIRT MEM : 8.623520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.920203 s ] [ CPU TIME: 359.894218 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.469620 GB ] [ VIRT MEM : 8.623520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.920475 s ] [ CPU TIME: 359.913748 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.469620 GB ] [ VIRT MEM : 8.623520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.921270 s ] [ CPU TIME: 359.969274 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.274101 GB ] [ VIRT MEM : 9.428715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.597909 s ] [ CPU TIME: 374.298608 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 2.274101 GB ] [ VIRT MEM : 9.428715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.598707 s ] [ CPU TIME: 374.299226 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1
.. >>>>> [ RES MEM : 2.274101 GB ] [ VIRT MEM : 9.965343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.603497 s ] [ CPU TIME: 374.619176 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.274101 GB ] [ VIRT MEM : 9.965343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.611388 s ] [ CPU TIME: 375.177737 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.274101 GB ] [ VIRT MEM : 9.965343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.620128 s ] [ CPU TIME: 375.797187 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.274101 GB ] [ VIRT MEM : 9.965343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.620799 s ] [ CPU TIME: 375.837692 s ] <<<<< ..
* Energy of state 1 -153.6501585903387
* S^2 of state 1 2.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.274281 GB ] [ VIRT MEM : 10.824986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.986744 s ] [ CPU TIME: 391.048609 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 2.274281 GB ] [ VIRT MEM : 10.824986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.987431 s ] [ CPU TIME: 391.097555 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 2.274281 GB ] [ VIRT MEM : 10.824986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.988767 s ] [ CPU TIME: 391.191991 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.274281 GB ] [ VIRT MEM : 10.824986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.989131 s ] [ CPU TIME: 391.217816 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 2.274281 GB ] [ VIRT MEM : 10.824986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.989409 s ] [ CPU TIME: 391.237726 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6501585903387
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 76
Active MOs:
5 6 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
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 2.277748 GB ] [ VIRT MEM : 12.005764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.529581 s ] [ CPU TIME: 406.218580 s ] <<<<< ..
n_d = 4
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 2.277126 GB ] [ VIRT MEM : 12.005764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.803413 s ] [ CPU TIME: 420.830568 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.277126 GB ] [ VIRT MEM : 12.005764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.465865 s ] [ CPU TIME: 451.153832 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 6
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.277168 GB ] [ VIRT MEM : 12.005772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.528563 s ] [ CPU TIME: 452.382219 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1420807652854178E-11
Summary at N_det = 6
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.65015859
# PT2 -0.60738313 0.00000000
# rPT2 -0.46008995 0.00000000
#
# E+PT2 -154.25754172 0.00000000
# E+rPT2 -154.11024854 0.00000000
# ============ =============================
N_det = 6
N_states = 1
N_sop = 3
* State 1
< S^2 > = 2.00000000000000
E = -153.650158590339
Variance = 1.55322452270211
PT norm = 0.565809128012379
PT2 = -0.607383127783410
rPT2 = -0.460089946436581
E+PT2 = -154.257541718122 +/- 0.000000000000000E+000
E+rPT2 = -154.110248536775 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.277168 GB ] [ VIRT MEM : 12.005772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.529806 s ] [ CPU TIME: 452.470489 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 = 99.4498196070447
Ven = -556.480668576017
Vee = 149.808849848033
Vecp = 0.000000000000000E+000
T = 153.571840530601
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.278164 GB ] [ VIRT MEM : 12.005772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.559614 s ] [ CPU TIME: 454.540948 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.278164 GB ] [ VIRT MEM : 12.005772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.562491 s ] [ CPU TIME: 454.732937 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.278164 GB ] [ VIRT MEM : 12.005772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.565293 s ] [ CPU TIME: 454.921144 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.278610 GB ] [ VIRT MEM : 12.005772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.251956 s ] [ CPU TIME: 497.311934 s ] <<<<< ..
* Energy of state 1 -153.6744975878948
* S^2 of state 1 2.000000000000000
* Saved determinants 6
--------------------------------------------------------------------------------
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.278782 GB ] [ VIRT MEM : 12.005772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.559233 s ] [ CPU TIME: 513.219611 s ] <<<<< ..
* Number of generators 4
.. >>>>> [ RES MEM : 2.278782 GB ] [ VIRT MEM : 12.005772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.559512 s ] [ CPU TIME: 513.240036 s ] <<<<< ..
* Number of selectors 4
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6744975878948
.. >>>>> [ RES MEM : 2.868675 GB ] [ VIRT MEM : 12.596115 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.360090 s ] [ CPU TIME: 540.968929 s ] <<<<< ..
* Number of generators 4
.. >>>>> [ RES MEM : 2.868675 GB ] [ VIRT MEM : 12.596115 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.360292 s ] [ CPU TIME: 540.969084 s ] <<<<< ..
* Number of selectors 4
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 4
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3534991592168808E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2314116607 0.00 1.5125027805 0.2520724518 0.1875
========== ================= =========== =============== =============== =================
n_d = 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.868919 GB ] [ VIRT MEM : 12.596115 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.364907 s ] [ CPU TIME: 582.959148 s ] <<<<< ..
* Number of generators 4
.. >>>>> [ RES MEM : 2.868919 GB ] [ VIRT MEM : 12.596115 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.365123 s ] [ CPU TIME: 582.959317 s ] <<<<< ..
* Number of selectors 4
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5188082629838225E-01
Summary at N_det = 6
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.67449759
# PT2 -0.55691407 0.00000000
# rPT2 -0.44479381 0.00000000
#
# E+PT2 -154.23141166 0.00000000
# E+rPT2 -154.11929140 0.00000000
# ============ =============================
N_det = 6
N_states = 1
N_sop = 3
* State 1
< S^2 > = 2.00000000000000
E = -153.674497587895
Variance = 1.51250278051823
PT norm = 0.502068174442216
PT2 = -0.556914072776964
rPT2 = -0.444793807244771
E+PT2 = -154.231411660672 +/- 0.000000000000000E+000
E+rPT2 = -154.119291395140 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.408057818795
Vee = 149.697982913165
Vecp = 0.000000000000000E+000
T = 153.585757710691
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4601 -154.38224712
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.869129 GB ] [ VIRT MEM : 12.596115 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.237977 s ] [ CPU TIME: 626.836515 s ] <<<<< ..
* Energy of state 1 -153.6829337215446
* S^2 of state 1 2.000000000000000
* Saved determinants 14
--------------------------------------------------------------------------------
* Number of unique beta determinants 6
* Number of unique alpha determinants 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.869312 GB ] [ VIRT MEM : 12.596157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.885181 s ] [ CPU TIME: 642.408616 s ] <<<<< ..
* Number of generators 8
.. >>>>> [ RES MEM : 2.869312 GB ] [ VIRT MEM : 12.596157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.885462 s ] [ CPU TIME: 642.429960 s ] <<<<< ..
* Number of selectors 8
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6829337215446
.. >>>>> [ RES MEM : 2.869312 GB ] [ VIRT MEM : 12.596157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.314374 s ] [ CPU TIME: 670.230920 s ] <<<<< ..
* Number of generators 8
.. >>>>> [ RES MEM : 2.869312 GB ] [ VIRT MEM : 12.596157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.314613 s ] [ CPU TIME: 670.231110 s ] <<<<< ..
* Number of selectors 8
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 8
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3621526658535004E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
7 -154.2213370635 0.00 1.4946657845 0.2341770714 0.1943
========== ================= =========== =============== =============== =================
n_d = 14
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.869339 GB ] [ VIRT MEM : 12.596157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.505117 s ] [ CPU TIME: 711.604107 s ] <<<<< ..
* Number of generators 8
.. >>>>> [ RES MEM : 2.869339 GB ] [ VIRT MEM : 12.596157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.505321 s ] [ CPU TIME: 711.604265 s ] <<<<< ..
* Number of selectors 8
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6988003777354575E-01
Summary at N_det = 14
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.68293372
# PT2 -0.53840334 0.00000000
# rPT2 -0.43624481 0.00000000
#
# E+PT2 -154.22133706 0.00000000
# E+rPT2 -154.11917853 0.00000000
# ============ =============================
N_det = 14
N_states = 1
N_sop = 5
* State 1
< S^2 > = 2.00000000000000
E = -153.682933721545
Variance = 1.49466578452956
PT norm = 0.483918455275661
PT2 = -0.538403341974701
rPT2 = -0.436244809979322
E+PT2 = -154.221337063519 +/- 0.000000000000000E+000
E+rPT2 = -154.119178531524 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.508564751797
Vee = 149.744723514040
Vecp = 0.000000000000000E+000
T = 153.631087909168
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4448 -154.11341924
-0.4601 -154.29507388
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.869339 GB ] [ VIRT MEM : 12.596157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.436700 s ] [ CPU TIME: 755.768365 s ] <<<<< ..
* Energy of state 1 -153.6889581197191
* S^2 of state 1 2.000000000000000
* Saved determinants 29
--------------------------------------------------------------------------------
* Number of unique beta determinants 15
* Number of unique alpha determinants 21
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.869461 GB ] [ VIRT MEM : 12.596207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.624812 s ] [ CPU TIME: 783.180089 s ] <<<<< ..
* Number of generators 23
.. >>>>> [ RES MEM : 2.869461 GB ] [ VIRT MEM : 12.596207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.625114 s ] [ CPU TIME: 783.201812 s ] <<<<< ..
* Number of selectors 23
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6889581197191
.. >>>>> [ RES MEM : 2.869461 GB ] [ VIRT MEM : 12.596207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.086690 s ] [ CPU TIME: 810.965100 s ] <<<<< ..
* Number of generators 23
.. >>>>> [ RES MEM : 2.869461 GB ] [ VIRT MEM : 12.596207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.086891 s ] [ CPU TIME: 810.965252 s ] <<<<< ..
* Number of selectors 23
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 23
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3783983029425144E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
22 -154.2177300762 0.00 1.4822739264 0.2272100838 0.2546
========== ================= =========== =============== =============== =================
n_d = 29
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.869656 GB ] [ VIRT MEM : 12.596207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.266187 s ] [ CPU TIME: 853.948041 s ] <<<<< ..
* Number of generators 23
.. >>>>> [ RES MEM : 2.869656 GB ] [ VIRT MEM : 12.596207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.266390 s ] [ CPU TIME: 853.948196 s ] <<<<< ..
* Number of selectors 23
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8260971004770913E-01
Summary at N_det = 29
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.68895812
# PT2 -0.52877196 0.00000000
# rPT2 -0.43087322 0.00000000
#
# E+PT2 -154.21773008 0.00000000
# E+rPT2 -154.11983134 0.00000000
# ============ =============================
N_det = 29
N_states = 1
N_sop = 11
* State 1
< S^2 > = 2.00000000000000
E = -153.688958119719
Variance = 1.48227392642015
PT norm = 0.476665589085637
PT2 = -0.528771956530404
rPT2 = -0.430873216821342
E+PT2 = -154.217730076249 +/- 0.000000000000000E+000
E+rPT2 = -154.119831336540 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.508629500921
Vee = 149.731592226052
Vecp = 0.000000000000000E+000
T = 153.638259548105
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4362 -154.17219498
-0.4448 -154.13430724
-0.4601 -154.26268445
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.870956 GB ] [ VIRT MEM : 12.742908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.267881 s ] [ CPU TIME: 901.808394 s ] <<<<< ..
* Energy of state 1 -153.6972788101342
* S^2 of state 1 2.000000000000000
* Saved determinants 59
--------------------------------------------------------------------------------
* Number of unique beta determinants 31
* Number of unique alpha determinants 39
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.871174 GB ] [ VIRT MEM : 12.742908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.833298 s ] [ CPU TIME: 933.738264 s ] <<<<< ..
* Number of generators 53
.. >>>>> [ RES MEM : 2.871174 GB ] [ VIRT MEM : 12.742908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.833576 s ] [ CPU TIME: 933.759139 s ] <<<<< ..
* Number of selectors 53
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6972788101342
.. >>>>> [ RES MEM : 2.871174 GB ] [ VIRT MEM : 12.742908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.325062 s ] [ CPU TIME: 963.477117 s ] <<<<< ..
* Number of generators 53
.. >>>>> [ RES MEM : 2.871174 GB ] [ VIRT MEM : 12.742908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.325265 s ] [ CPU TIME: 963.477285 s ] <<<<< ..
* Number of selectors 53
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 53
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4108895771205425E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
52 -154.2125370530 0.00 1.4670652854 0.2158202611 0.3427
========== ================= =========== =============== =============== =================
n_d = 59
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.871696 GB ] [ VIRT MEM : 12.742908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.609566 s ] [ CPU TIME: 1013.566281 s ] <<<<< ..
* Number of generators 53
.. >>>>> [ RES MEM : 2.871696 GB ] [ VIRT MEM : 12.742908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.609769 s ] [ CPU TIME: 1013.566438 s ] <<<<< ..
* Number of selectors 53
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1000609937578300
Summary at N_det = 59
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.69727881
# PT2 -0.51525824 0.00000000
# rPT2 -0.42379475 0.00000000
#
# E+PT2 -154.21253705 0.00000000
# E+rPT2 -154.12107356 0.00000000
# ============ =============================
N_det = 59
N_states = 1
N_sop = 20
* State 1
< S^2 > = 2.00000000000000
E = -153.697278810134
Variance = 1.46706528539515
PT norm = 0.464564593050965
PT2 = -0.515258242911054
rPT2 = -0.423794749429362
E+PT2 = -154.212537053045 +/- 0.000000000000000E+000
E+rPT2 = -154.121073559564 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.546751462412
Vee = 149.740929204537
Vecp = 0.000000000000000E+000
T = 153.658723840696
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4309 -154.19544666
-0.4362 -154.18604195
-0.4448 -154.15664260
-0.4601 -154.24175438
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.872585 GB ] [ VIRT MEM : 12.746986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.633783 s ] [ CPU TIME: 1063.174170 s ] <<<<< ..
* Energy of state 1 -153.7113802340207
* S^2 of state 1 1.999999999999999
* Saved determinants 122
--------------------------------------------------------------------------------
* Number of unique beta determinants 57
* Number of unique alpha determinants 73
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.873047 GB ] [ VIRT MEM : 12.747169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.167981 s ] [ CPU TIME: 1094.687257 s ] <<<<< ..
* Number of generators 112
.. >>>>> [ RES MEM : 2.873047 GB ] [ VIRT MEM : 12.747169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.168336 s ] [ CPU TIME: 1094.712667 s ] <<<<< ..
* Number of selectors 112
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7113802340207
.. >>>>> [ RES MEM : 2.873047 GB ] [ VIRT MEM : 12.747169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.602443 s ] [ CPU TIME: 1123.342406 s ] <<<<< ..
* Number of generators 112
.. >>>>> [ RES MEM : 2.873047 GB ] [ VIRT MEM : 12.747169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.602649 s ] [ CPU TIME: 1123.342562 s ] <<<<< ..
* Number of selectors 112
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 112
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4791104197502136E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
110 -154.2047810662 0.00 1.4301630948 0.2025419268 0.4809
========== ================= =========== =============== =============== =================
n_d = 122
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.874664 GB ] [ VIRT MEM : 12.747169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.984493 s ] [ CPU TIME: 1185.659885 s ] <<<<< ..
* Number of generators 112
.. >>>>> [ RES MEM : 2.874664 GB ] [ VIRT MEM : 12.747169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.984696 s ] [ CPU TIME: 1185.660040 s ] <<<<< ..
* Number of selectors 112
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1298389447170701
Summary at N_det = 122
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.71138023
# PT2 -0.49340083 0.00000000
# rPT2 -0.41029824 0.00000000
#
# E+PT2 -154.20478107 0.00000000
# E+rPT2 -154.12167847 0.00000000
# ============ =============================
N_det = 122
N_states = 1
N_sop = 44
* State 1
< S^2 > = 2.00000000000000
E = -153.711380234021
Variance = 1.43016309476798
PT norm = 0.450046582935918
PT2 = -0.493400832135076
rPT2 = -0.410298236705131
E+PT2 = -154.204781066156 +/- 0.000000000000000E+000
E+rPT2 = -154.121678470726 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.571658281884
Vee = 149.733996696508
Vecp = 0.000000000000000E+000
T = 153.676461744310
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4238 -154.14006796
-0.4309 -154.15621096
-0.4362 -154.16175033
-0.4448 -154.15459830
-0.4601 -154.21001970
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.906712 GB ] [ VIRT MEM : 12.790298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.940177 s ] [ CPU TIME: 1237.062289 s ] <<<<< ..
* Energy of state 1 -153.7255050297734
* S^2 of state 1 2.000000000000000
* Saved determinants 246
--------------------------------------------------------------------------------
* Number of unique beta determinants 106
* Number of unique alpha determinants 136
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.906750 GB ] [ VIRT MEM : 12.790298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.407636 s ] [ CPU TIME: 1268.135339 s ] <<<<< ..
* Number of generators 235
.. >>>>> [ RES MEM : 2.906750 GB ] [ VIRT MEM : 12.790298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.407913 s ] [ CPU TIME: 1268.156044 s ] <<<<< ..
* Number of selectors 235
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7255050297734
.. >>>>> [ RES MEM : 2.906750 GB ] [ VIRT MEM : 12.790298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.899730 s ] [ CPU TIME: 1297.868292 s ] <<<<< ..
* Number of generators 235
.. >>>>> [ RES MEM : 2.906750 GB ] [ VIRT MEM : 12.790298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.899931 s ] [ CPU TIME: 1297.868447 s ] <<<<< ..
* Number of selectors 235
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 235
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6134049780666828E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
232 -154.1985073219 0.00 1.3999623437 0.1893154996 0.8295
========== ================= =========== =============== =============== =================
n_d = 246
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.907284 GB ] [ VIRT MEM : 12.790298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.712811 s ] [ CPU TIME: 1385.623049 s ] <<<<< ..
* Number of generators 235
.. >>>>> [ RES MEM : 2.907284 GB ] [ VIRT MEM : 12.790298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.713016 s ] [ CPU TIME: 1385.623207 s ] <<<<< ..
* Number of selectors 235
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1592758990220128
Summary at N_det = 246
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.72550503
# PT2 -0.47300229 0.00000000
# rPT2 -0.39770968 0.00000000
#
# E+PT2 -154.19850732 0.00000000
# E+rPT2 -154.12321471 0.00000000
# ============ =============================
N_det = 246
N_states = 1
N_sop = 69
* State 1
< S^2 > = 2.00000000000000
E = -153.725505029773
Variance = 1.39996234369753
PT norm = 0.435104010096332
PT2 = -0.473002292175148
rPT2 = -0.397709684548358
E+PT2 = -154.198507321949 +/- 0.000000000000000E+000
E+rPT2 = -154.123214714322 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.551080897317
Vee = 149.693513455613
Vecp = 0.000000000000000E+000
T = 153.682242804886
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4103 -154.17174920
-0.4238 -154.15550886
-0.4309 -154.16028088
-0.4362 -154.16265249
-0.4448 -154.15822575
-0.4601 -154.19393494
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.044914 GB ] [ VIRT MEM : 12.923359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.894346 s ] [ CPU TIME: 1445.127551 s ] <<<<< ..
* Energy of state 1 -153.7444488324511
* S^2 of state 1 2.000000000000000
* Saved determinants 493
--------------------------------------------------------------------------------
* Number of unique beta determinants 208
* Number of unique alpha determinants 267
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.044930 GB ] [ VIRT MEM : 12.923359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.181595 s ] [ CPU TIME: 1476.417082 s ] <<<<< ..
* Number of generators 473
.. >>>>> [ RES MEM : 3.044930 GB ] [ VIRT MEM : 12.923359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.181877 s ] [ CPU TIME: 1476.438339 s ] <<<<< ..
* Number of selectors 473
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7444488324511
.. >>>>> [ RES MEM : 3.044930 GB ] [ VIRT MEM : 12.923359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.672326 s ] [ CPU TIME: 1506.570031 s ] <<<<< ..
* Number of generators 473
.. >>>>> [ RES MEM : 3.044930 GB ] [ VIRT MEM : 12.923359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.672531 s ] [ CPU TIME: 1506.570187 s ] <<<<< ..
* Number of selectors 473
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 473
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8808920942246914E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
305 -154.1905650455 0.133E-02 1.3593492444 0.1718268429 1.0046
467 -154.1908247539 0.00 1.3561367926 0.1724540072 1.4329
========== ================= =========== =============== =============== =================
n_d = 493
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.047264 GB ] [ VIRT MEM : 12.923359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.040619 s ] [ CPU TIME: 1633.928343 s ] <<<<< ..
* Number of generators 473
.. >>>>> [ RES MEM : 3.047264 GB ] [ VIRT MEM : 12.923359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.040827 s ] [ CPU TIME: 1633.928505 s ] <<<<< ..
* Number of selectors 473
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1985017665060962
Summary at N_det = 493
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.74444883
# PT2 -0.44637592 0.00000000
# rPT2 -0.38071934 0.00000000
#
# E+PT2 -154.19082475 0.00000000
# E+rPT2 -154.12516818 0.00000000
# ============ =============================
N_det = 493
N_states = 1
N_sop = 111
* State 1
< S^2 > = 2.00000000000000
E = -153.744448832451
Variance = 1.35613679260165
PT norm = 0.415275820676928
PT2 = -0.446375921464860
rPT2 = -0.380719344817684
E+PT2 = -154.190824753916 +/- 0.000000000000000E+000
E+rPT2 = -154.125168177269 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.559191976771
Vee = 149.672608722660
Vecp = 0.000000000000000E+000
T = 153.692314814616
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3977 -154.16894135
-0.4103 -154.17003497
-0.4238 -154.16231163
-0.4309 -154.16356042
-0.4362 -154.16446635
-0.4448 -154.16145775
-0.4601 -154.18414479
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.605431 GB ] [ VIRT MEM : 13.608257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.295512 s ] [ CPU TIME: 1721.936764 s ] <<<<< ..
* Energy of state 1 -153.7727848678206
* S^2 of state 1 2.000000000000000
* Saved determinants 987
--------------------------------------------------------------------------------
* Number of unique beta determinants 357
* Number of unique alpha determinants 487
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.605637 GB ] [ VIRT MEM : 13.608257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.660898 s ] [ CPU TIME: 1741.590802 s ] <<<<< ..
* Number of generators 940
.. >>>>> [ RES MEM : 3.605637 GB ] [ VIRT MEM : 13.608257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.661210 s ] [ CPU TIME: 1741.613660 s ] <<<<< ..
* Number of selectors 940
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7727848678206
.. >>>>> [ RES MEM : 3.605637 GB ] [ VIRT MEM : 13.608257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.093930 s ] [ CPU TIME: 1770.273708 s ] <<<<< ..
* Number of generators 940
.. >>>>> [ RES MEM : 3.605637 GB ] [ VIRT MEM : 13.608257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.094173 s ] [ CPU TIME: 1770.273901 s ] <<<<< ..
* Number of selectors 940
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 940
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1415841951966286E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
295 -154.1804671541 0.251E-02 1.2797137117 0.1513652421 1.0019
748 -154.1814755795 0.146E-02 1.2824566011 0.1518609605 2.0306
932 -154.1826794215 0.00 1.2892958477 0.1520740184 2.5899
========== ================= =========== =============== =============== =================
n_d = 987
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.064182 GB ] [ VIRT MEM : 13.110107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.687576 s ] [ CPU TIME: 1977.851171 s ] <<<<< ..
* Number of generators 940
.. >>>>> [ RES MEM : 3.064182 GB ] [ VIRT MEM : 13.110107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.687784 s ] [ CPU TIME: 1977.851332 s ] <<<<< ..
* Number of selectors 940
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2563179753097273
Summary at N_det = 987
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.77278487
# PT2 -0.40989455 0.00000000
# rPT2 -0.35578838 0.00000000
#
# E+PT2 -154.18267942 0.00000000
# E+rPT2 -154.12857325 0.00000000
# ============ =============================
N_det = 987
N_states = 1
N_sop = 206
* State 1
< S^2 > = 2.00000000000000
E = -153.772784867821
Variance = 1.28929584771943
PT norm = 0.389966688892050
PT2 = -0.409894553688495
rPT2 = -0.355788384362311
E+PT2 = -154.182679421509 +/- 0.000000000000000E+000
E+rPT2 = -154.128573252183 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.617812596988
Vee = 149.663466735936
Vecp = 0.000000000000000E+000
T = 153.731741386188
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3807 -154.17716689
-0.3977 -154.17422437
-0.4103 -154.17333403
-0.4238 -154.16864476
-0.4309 -154.16830270
-0.4362 -154.16825505
-0.4448 -154.16599400
=========== ===================
* Number of unique alpha determinants 914
* Number of unique beta determinants 636
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.065575 GB ] [ VIRT MEM : 13.110107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.588231 s ] [ CPU TIME: 2024.272314 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 3.065575 GB ] [ VIRT MEM : 13.110107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.589111 s ] [ CPU TIME: 2024.326316 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.065575 GB ] [ VIRT MEM : 13.110107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.589716 s ] [ CPU TIME: 2024.370796 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.065575 GB ] [ VIRT MEM : 13.110107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.589995 s ] [ CPU TIME: 2024.391142 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1977
* Number of threads for diagonalization 72
* Memory(Gb) 0.5446579307317734E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.7728111936 2.000015 0.164E-01
2 -153.8060942119 2.000012 0.976E-03
3 -153.8064322065 2.000002 0.858E-04
4 -153.8064772558 2.000000 0.944E-06
5 -153.8064785440 2.000000 0.258E-07
6 -153.8064785833 2.000000 0.791E-09
7 -153.8064785844 2.000000 0.183E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.068413 GB ] [ VIRT MEM : 13.110107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.619810 s ] [ CPU TIME: 2026.529749 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.068413 GB ] [ VIRT MEM : 13.110107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.620147 s ] [ CPU TIME: 2026.553810 s ] <<<<< ..
* Energy of state 1 -153.8064785844479
* S^2 of state 1 2.000000036142452
* Saved determinants 1977
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.068615 GB ] [ VIRT MEM : 13.110107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.927536 s ] [ CPU TIME: 2045.435618 s ] <<<<< ..
* Number of generators 1914
.. >>>>> [ RES MEM : 3.068615 GB ] [ VIRT MEM : 13.110107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.927824 s ] [ CPU TIME: 2045.457124 s ] <<<<< ..
* Number of selectors 1914
* Number of comb teeth 47
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8064785844479
.. >>>>> [ RES MEM : 3.068844 GB ] [ VIRT MEM : 13.110107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.364504 s ] [ CPU TIME: 2074.533050 s ] <<<<< ..
* Number of generators 1914
.. >>>>> [ RES MEM : 3.068844 GB ] [ VIRT MEM : 13.110107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.364710 s ] [ CPU TIME: 2074.533206 s ] <<<<< ..
* Number of selectors 1914
* Number of comb teeth 47
* pt2_n_tasks_max 1
* Number of tasks 1914
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2488147757947445E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1753380084 0.464E-03 1.2099581087 0.1305479633 1.5491
========== ================= =========== =============== =============== =================
n_d = 1977
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.074696 GB ] [ VIRT MEM : 13.101009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.765517 s ] [ CPU TIME: 2221.135876 s ] <<<<< ..
* Number of generators 1914
.. >>>>> [ RES MEM : 3.074696 GB ] [ VIRT MEM : 13.101009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.765725 s ] [ CPU TIME: 2221.136037 s ] <<<<< ..
* Number of selectors 1914
* Number of comb teeth 47
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3237347173727196
Summary at N_det = 1977
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.80647858
# PT2 -0.36921644 0.00004771
# rPT2 -0.32654448 0.00004220
#
# E+PT2 -154.17569503 0.00004771
# E+rPT2 -154.13302306 0.00004220
# ============ =============================
N_det = 1977
N_states = 1
N_sop = 352
* State 1
< S^2 > = 2.00000003614245
E = -153.806478584448
Variance = 1.21091869146866
PT norm = 0.361493197584478
PT2 = -0.369216441583753
rPT2 = -0.326544480168686
E+PT2 = -154.175695026032 +/- 4.771120468704306E-005
E+rPT2 = -154.133023064617 +/- 4.219701177423896E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.735596294859
Vee = 149.679696171567
Vecp = 0.000000000000000E+000
T = 153.799601931799
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3558 -154.18271074
-0.3807 -154.18037194
-0.3977 -154.17809177
-0.4103 -154.17688048
-0.4238 -154.17365050
-0.4309 -154.17282315
-0.4362 -154.17236412
=========== ===================
* Number of unique alpha determinants 1681
* Number of unique beta determinants 1107
.. >>>>> [ RES MEM : 3.075134 GB ] [ VIRT MEM : 13.101009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.649519 s ] [ CPU TIME: 2267.903694 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 3965
* Number of threads for diagonalization 72
* Memory(Gb) 0.1034890860319138E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8065209408 2.000024 0.169E-01
2 -153.8453445145 2.000007 0.108E-02
3 -153.8457214044 2.000001 0.626E-04
4 -153.8457660919 2.000000 0.154E-05
5 -153.8457681860 2.000000 0.486E-07
6 -153.8457682667 2.000000 0.167E-08
7 -153.8457682692 2.000000 0.638E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.070324 GB ] [ VIRT MEM : 13.091911 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.822717 s ] [ CPU TIME: 2280.184423 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.070324 GB ] [ VIRT MEM : 13.091911 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.823041 s ] [ CPU TIME: 2280.207565 s ] <<<<< ..
* Energy of state 1 -153.8457682692339
* S^2 of state 1 2.000000042727236
* Saved determinants 3965
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.070480 GB ] [ VIRT MEM : 13.092106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.180123 s ] [ CPU TIME: 2300.872488 s ] <<<<< ..
* Number of generators 3862
.. >>>>> [ RES MEM : 3.070480 GB ] [ VIRT MEM : 13.092106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.180422 s ] [ CPU TIME: 2300.894844 s ] <<<<< ..
* Number of selectors 3862
* Number of comb teeth 60
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8457682692339
.. >>>>> [ RES MEM : 3.070671 GB ] [ VIRT MEM : 13.092106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.618125 s ] [ CPU TIME: 2329.620711 s ] <<<<< ..
* Number of generators 3862
.. >>>>> [ RES MEM : 3.070671 GB ] [ VIRT MEM : 13.092106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.618339 s ] [ CPU TIME: 2329.620877 s ] <<<<< ..
* Number of selectors 3862
* Number of comb teeth 60
* pt2_n_tasks_max 1
* Number of tasks 3862
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4641166605055332E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1694143778 0.281E-03 1.1081810548 0.1092868196 2.5769
========== ================= =========== =============== =============== =================
n_d = 3965
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.029186 GB ] [ VIRT MEM : 13.031670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.079164 s ] [ CPU TIME: 2555.607469 s ] <<<<< ..
* Number of generators 3862
.. >>>>> [ RES MEM : 3.029186 GB ] [ VIRT MEM : 13.031670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.079377 s ] [ CPU TIME: 2555.607634 s ] <<<<< ..
* Number of selectors 3862
* Number of comb teeth 60
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4013295286365815
Summary at N_det = 3965
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.84576827
# PT2 -0.32368118 0.00005598
# rPT2 -0.29179447 0.00005046
#
# E+PT2 -154.16944944 0.00005598
# E+rPT2 -154.13756274 0.00005046
# ============ =============================
N_det = 3965
N_states = 1
N_sop = 604
* State 1
< S^2 > = 2.00000004272724
E = -153.845768269234
Variance = 1.10879455156081
PT norm = 0.330572152701859
PT2 = -0.323681175283691
rPT2 = -0.291794473897063
E+PT2 = -154.169449444518 +/- 5.597653931331203E-005
E+rPT2 = -154.137562743131 +/- 5.046214017602500E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.760517452087
Vee = 149.637131890357
Vecp = 0.000000000000000E+000
T = 153.827797685452
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3265 -154.17568225
-0.3558 -154.17856702
-0.3807 -154.17866824
-0.3977 -154.17778235
-0.4103 -154.17713583
-0.4238 -154.17518518
-0.4309 -154.17452407
=========== ===================
* Number of unique alpha determinants 3078
* Number of unique beta determinants 1811
.. >>>>> [ RES MEM : 3.006054 GB ] [ VIRT MEM : 13.008015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.563658 s ] [ CPU TIME: 2616.886364 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 7937
* Number of threads for diagonalization 72
* Memory(Gb) 0.1974354311823845E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8457884892 2.000011 0.206E-01
2 -153.8971753299 2.000007 0.123E-02
3 -153.8976930297 2.000001 0.670E-04
4 -153.8977532996 2.000000 0.789E-06
5 -153.8977547422 2.000000 0.220E-07
6 -153.8977547781 2.000000 0.811E-09
7 -153.8977547793 2.000000 0.309E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.012779 GB ] [ VIRT MEM : 13.008015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.643648 s ] [ CPU TIME: 2622.629860 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.010956 GB ] [ VIRT MEM : 13.004108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.644287 s ] [ CPU TIME: 2622.676408 s ] <<<<< ..
* Energy of state 1 -153.8977547792782
* S^2 of state 1 1.999999944988776
* Saved determinants 7937
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.007767 GB ] [ VIRT MEM : 13.000572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.350085 s ] [ CPU TIME: 2648.378979 s ] <<<<< ..
* Number of generators 7763
.. >>>>> [ RES MEM : 3.007767 GB ] [ VIRT MEM : 13.000572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.350397 s ] [ CPU TIME: 2648.402892 s ] <<<<< ..
* Number of selectors 7763
* Number of comb teeth 77
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8977547792782
.. >>>>> [ RES MEM : 3.007767 GB ] [ VIRT MEM : 13.000572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.849796 s ] [ CPU TIME: 2678.312680 s ] <<<<< ..
* Number of generators 7763
.. >>>>> [ RES MEM : 3.007767 GB ] [ VIRT MEM : 13.000572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.850020 s ] [ CPU TIME: 2678.312856 s ] <<<<< ..
* Number of selectors 7763
* Number of comb teeth 77
* pt2_n_tasks_max 1
* Number of tasks 7763
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8942869681864977E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1652774412 0.764E-03 0.9751478286 0.0849387257 4.3299
48 -154.1655119829 0.493E-04 0.9754286756 0.0850201757 5.3437
========== ================= =========== =============== =============== =================
n_d = 7937
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.085449 GB ] [ VIRT MEM : 13.065796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.552248 s ] [ CPU TIME: 3099.961713 s ] <<<<< ..
* Number of generators 7763
.. >>>>> [ RES MEM : 3.085449 GB ] [ VIRT MEM : 13.065796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.552473 s ] [ CPU TIME: 3099.961891 s ] <<<<< ..
* Number of selectors 7763
* Number of comb teeth 77
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5008597934438330
Summary at N_det = 7937
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.89775478
# PT2 -0.26772303 0.00005266
# rPT2 -0.24674612 0.00004853
#
# E+PT2 -154.16547781 0.00005266
# E+rPT2 -154.14450090 0.00004853
# ============ =============================
N_det = 7937
N_states = 1
N_sop = 1101
* State 1
< S^2 > = 1.99999994498878
E = -153.897754779278
Variance = 0.975228359041425
PT norm = 0.291571794442898
PT2 = -0.267723026864690
rPT2 = -0.246746124380175
E+PT2 = -154.165477806143 +/- 5.265819085753864E-005
E+rPT2 = -154.144500903658 +/- 4.853226359769240E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.769173195614
Vee = 149.550297247970
Vecp = 0.000000000000000E+000
T = 153.871301561321
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2918 -154.18250372
-0.3265 -154.17998069
-0.3558 -154.18010050
-0.3807 -154.17981983
-0.3977 -154.17914987
-0.4103 -154.17861531
-0.4238 -154.17729827
=========== ===================
* Number of unique alpha determinants 5512
* Number of unique beta determinants 2976
.. >>>>> [ RES MEM : 3.087383 GB ] [ VIRT MEM : 13.065857 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.593264 s ] [ CPU TIME: 3151.082826 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 15885
* Number of threads for diagonalization 72
* Memory(Gb) 0.3747462108731270E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8977698962 2.000008 0.221E-01
2 -153.9563967645 2.000007 0.139E-02
3 -153.9571398707 2.000002 0.977E-04
4 -153.9572336419 2.000000 0.193E-05
5 -153.9572371084 2.000000 0.579E-07
6 -153.9572372182 2.000000 0.204E-08
7 -153.9572372221 2.000000 0.683E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.103565 GB ] [ VIRT MEM : 13.083630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.810966 s ] [ CPU TIME: 3166.710858 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.097889 GB ] [ VIRT MEM : 13.072964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.812074 s ] [ CPU TIME: 3166.790590 s ] <<<<< ..
* Energy of state 1 -153.9572372221162
* S^2 of state 1 2.000000003120990
* Saved determinants 15885
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.098629 GB ] [ VIRT MEM : 13.073704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.327663 s ] [ CPU TIME: 3208.085709 s ] <<<<< ..
* Number of generators 15512
.. >>>>> [ RES MEM : 3.098629 GB ] [ VIRT MEM : 13.073704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.327990 s ] [ CPU TIME: 3208.109664 s ] <<<<< ..
* Number of selectors 15512
* Number of comb teeth 92
* pt2_n_tasks_max 2
* PT2 Energy denominator -153.9572372221162
.. >>>>> [ RES MEM : 3.091652 GB ] [ VIRT MEM : 13.066597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.826608 s ] [ CPU TIME: 3238.493052 s ] <<<<< ..
* Number of generators 15512
.. >>>>> [ RES MEM : 3.091652 GB ] [ VIRT MEM : 13.066597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.826853 s ] [ CPU TIME: 3238.493250 s ] <<<<< ..
* Number of selectors 15512
* Number of comb teeth 92
* pt2_n_tasks_max 2
* Number of tasks 15769
* Number of fragmented tasks 257
* Number of threads for PT2 72
* Memory (Gb) 0.1755407461524010
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1649203871 0.696E-03 0.8192081233 0.0606547453 4.0285
19 -154.1648726162 0.119E-03 0.8189847498 0.0606489971 6.0612
========== ================= =========== =============== =============== =================
n_d = 15885
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.272495 GB ] [ VIRT MEM : 13.227036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.881754 s ] [ CPU TIME: 3780.386867 s ] <<<<< ..
* Number of generators 15512
.. >>>>> [ RES MEM : 3.272495 GB ] [ VIRT MEM : 13.227036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.882035 s ] [ CPU TIME: 3780.387093 s ] <<<<< ..
* Number of selectors 15512
* Number of comb teeth 92
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6105190384718794
Summary at N_det = 15885
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.95723722
# PT2 -0.20779131 0.00010843
# rPT2 -0.19590098 0.00010223
#
# E+PT2 -154.16502853 0.00010843
# E+rPT2 -154.15313821 0.00010223
# ============ =============================
N_det = 15885
N_states = 1
N_sop = 2051
* State 1
< S^2 > = 2.00000000312099
E = -153.957237222116
Variance = 0.819366528955630
PT norm = 0.246364694900402
PT2 = -0.207791305159494
rPT2 = -0.195900984626240
E+PT2 = -154.165028527276 +/- 1.084343598316932E-004
E+rPT2 = -154.153138206742 +/- 1.022294837699760E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.844416974998
Vee = 149.507002493352
Vecp = 0.000000000000000E+000
T = 153.930357652485
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2467 -154.18641683
-0.2918 -154.18487001
-0.3265 -154.18307725
-0.3558 -154.18252177
-0.3807 -154.18198249
-0.3977 -154.18133894
-0.4103 -154.18082079
=========== ===================
* Number of unique alpha determinants 10276
* Number of unique beta determinants 5016
.. >>>>> [ RES MEM : 3.275772 GB ] [ VIRT MEM : 13.227036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.995776 s ] [ CPU TIME: 3836.865156 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 31775
* Number of threads for diagonalization 72
* Memory(Gb) 0.7262158766388893E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9572393634 2.000001 0.179E-01
2 -154.0120372317 2.000006 0.857E-03
3 -154.0125911062 2.000001 0.736E-04
4 -154.0126615371 2.000000 0.140E-05
5 -154.0126642239 2.000000 0.464E-07
6 -154.0126643164 2.000000 0.195E-08
7 -154.0126643201 2.000000 0.767E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.304237 GB ] [ VIRT MEM : 13.263447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.554802 s ] [ CPU TIME: 3877.011326 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.292961 GB ] [ VIRT MEM : 13.241688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.556580 s ] [ CPU TIME: 3877.139768 s ] <<<<< ..
* Energy of state 1 -154.0126643200852
* S^2 of state 1 1.999999981601352
* Saved determinants 31775
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.282368 GB ] [ VIRT MEM : 13.228516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.366160 s ] [ CPU TIME: 3914.292275 s ] <<<<< ..
* Number of generators 31073
.. >>>>> [ RES MEM : 3.282368 GB ] [ VIRT MEM : 13.228516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.366525 s ] [ CPU TIME: 3914.319604 s ] <<<<< ..
* Number of selectors 31073
* Number of comb teeth 100
* pt2_n_tasks_max 4
* PT2 Energy denominator -154.0126643200852
.. >>>>> [ RES MEM : 3.281059 GB ] [ VIRT MEM : 13.228516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.868723 s ] [ CPU TIME: 3945.114690 s ] <<<<< ..
* Number of generators 31073
.. >>>>> [ RES MEM : 3.281059 GB ] [ VIRT MEM : 13.228516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.869006 s ] [ CPU TIME: 3945.114925 s ] <<<<< ..
* Number of selectors 31073
* Number of comb teeth 100
* pt2_n_tasks_max 4
* Number of tasks 35280
* Number of fragmented tasks 3565
* Number of threads for PT2 72
* Memory (Gb) 0.3477010753378272
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1665704620 0.123E-02 0.6491181562 0.0419308853 3.7595
5 -154.1670045741 0.621E-03 0.6497091626 0.0420863172 5.6214
8 -154.1672740051 0.464E-03 0.6520673209 0.0421046496 6.9293
15 -154.1674724159 0.267E-03 0.6541554678 0.0421146692 8.2627
20 -154.1675240096 0.181E-03 0.6553155143 0.0420914955 9.4914
========== ================= =========== =============== =============== =================
n_d = 31775
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.674644 GB ] [ VIRT MEM : 13.583504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.715827 s ] [ CPU TIME: 4697.907554 s ] <<<<< ..
* Number of generators 31073
.. >>>>> [ RES MEM : 3.674644 GB ] [ VIRT MEM : 13.583504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.716124 s ] [ CPU TIME: 4697.907803 s ] <<<<< ..
* Number of selectors 31073
* Number of comb teeth 100
* pt2_n_tasks_max 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7092569706040587
Summary at N_det = 31775
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.01266432
# PT2 -0.15485491 0.00017212
# rPT2 -0.14860060 0.00016517
#
# E+PT2 -154.16751923 0.00017212
# E+rPT2 -154.16126492 0.00016517
# ============ =============================
N_det = 31775
N_states = 1
N_sop = 3757
* State 1
< S^2 > = 1.99999998160135
E = -154.012664320085
Variance = 0.655370478697841
PT norm = 0.205153663244759
PT2 = -0.154854909748122
rPT2 = -0.148600603742155
E+PT2 = -154.167519229833 +/- 1.721236729591405E-004
E+rPT2 = -154.161264923827 +/- 1.651719132551153E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.890593628668
Vee = 149.446087189539
Vecp = 0.000000000000000E+000
T = 153.982022511999
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1959 -154.18679611
-0.2467 -154.18662896
-0.2918 -154.18577439
-0.3265 -154.18459863
-0.3558 -154.18404199
-0.3807 -154.18352883
-0.3977 -154.18298285
=========== ===================
* Number of unique alpha determinants 18814
* Number of unique beta determinants 7902
.. >>>>> [ RES MEM : 3.678970 GB ] [ VIRT MEM : 13.583504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.992677 s ] [ CPU TIME: 4765.989001 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 63553
* Number of threads for diagonalization 72
* Memory(Gb) 0.1399882547557354
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0126655338 2.000001 0.151E-01
2 -154.0612526950 2.000005 0.540E-03
3 -154.0616967697 2.000001 0.661E-04
4 -154.0617541605 2.000000 0.107E-05
5 -154.0617562810 2.000000 0.486E-07
6 -154.0617563796 2.000000 0.295E-08
7 -154.0617563856 2.000000 0.128E-09
8 -154.0617563858 2.000000 0.571E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.732773 GB ] [ VIRT MEM : 13.671143 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102.068811 s ] [ CPU TIME: 4915.083413 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.678955 GB ] [ VIRT MEM : 13.598866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102.075567 s ] [ CPU TIME: 4915.569375 s ] <<<<< ..
* Energy of state 1 -154.0617563858489
* S^2 of state 1 2.000000043248783
* Saved determinants 63553
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.681850 GB ] [ VIRT MEM : 13.598866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.263231 s ] [ CPU TIME: 4967.647164 s ] <<<<< ..
* Number of generators 62151
.. >>>>> [ RES MEM : 3.681850 GB ] [ VIRT MEM : 13.598866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.263674 s ] [ CPU TIME: 4967.679096 s ] <<<<< ..
* Number of selectors 62151
* Number of comb teeth 100
* pt2_n_tasks_max 7
* PT2 Energy denominator -154.0617563858489
.. >>>>> [ RES MEM : 3.683105 GB ] [ VIRT MEM : 13.598866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.783040 s ] [ CPU TIME: 4999.114433 s ] <<<<< ..
* Number of generators 62151
.. >>>>> [ RES MEM : 3.683105 GB ] [ VIRT MEM : 13.598866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.783441 s ] [ CPU TIME: 4999.114780 s ] <<<<< ..
* Number of selectors 62151
* Number of comb teeth 100
* pt2_n_tasks_max 7
* Number of tasks 69432
* Number of fragmented tasks 5306
* Number of threads for PT2 72
* Memory (Gb) 0.6919616824761033
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1716070752 0.471E-03 0.5054676610 0.0272507676 5.8422
4 -154.1716071289 0.334E-03 0.5077687108 0.0271642484 7.1318
7 -154.1717049229 0.533E-03 0.5073130683 0.0272115304 8.6984
8 -154.1714771331 0.516E-03 0.5061800681 0.0271639643 10.8674
13 -154.1715061320 0.454E-03 0.5059838111 0.0271956365 12.5464
19 -154.1714348564 0.303E-03 0.5062711144 0.0271595329 16.1038
28 -154.1714071991 0.235E-03 0.5060439706 0.0271511537 18.2385
34 -154.1714543468 0.184E-03 0.5064490361 0.0271516386 19.8004
37 -154.1713854318 0.167E-03 0.5059189015 0.0271439446 21.0434
39 -154.1714090897 0.165E-03 0.5062312972 0.0271417898 22.2255
========== ================= =========== =============== =============== =================
n_d = 63553
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.167202 GB ] [ VIRT MEM : 14.002640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.305418 s ] [ CPU TIME: 6655.119849 s ] <<<<< ..
* Number of generators 62151
.. >>>>> [ RES MEM : 4.167202 GB ] [ VIRT MEM : 14.002640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.305778 s ] [ CPU TIME: 6655.120157 s ] <<<<< ..
* Number of selectors 62151
* Number of comb teeth 100
* pt2_n_tasks_max 7
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7940314089820916
Summary at N_det = 63553
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.06175639
# PT2 -0.10966511 0.00015688
# rPT2 -0.10676683 0.00015273
#
# E+PT2 -154.17142150 0.00015688
# E+rPT2 -154.16852322 0.00015273
# ============ =============================
N_det = 63553
N_states = 1
N_sop = 7129
* State 1
< S^2 > = 2.00000004324878
E = -154.061756385849
Variance = 0.506231660710403
PT norm = 0.164760122056716
PT2 = -0.109665113462827
rPT2 = -0.106766831952075
E+PT2 = -154.171421499312 +/- 1.568798107274872E-004
E+rPT2 = -154.168523217801 +/- 1.527337168560228E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.941638850306
Vee = 149.403476098957
Vecp = 0.000000000000000E+000
T = 154.026586758455
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1486 -154.18704761
-0.1959 -154.18693661
-0.2467 -154.18680147
-0.2918 -154.18626292
-0.3265 -154.18546098
-0.3558 -154.18500111
-0.3807 -154.18457186
=========== ===================
* Number of unique beta determinants 13390
* Number of unique alpha determinants 33343
.. >>>>> [ RES MEM : 3.906113 GB ] [ VIRT MEM : 13.725307 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.242747 s ] [ CPU TIME: 6775.675535 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 127111
* Number of threads for diagonalization 72
* Memory(Gb) 0.2672000080347061
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0617568665 2.000000 0.950E-02
2 -154.0925881848 2.000003 0.274E-03
3 -154.0929578711 2.000000 0.438E-04
4 -154.0929879728 2.000000 0.276E-05
5 -154.0929922520 2.000000 0.183E-06
6 -154.0929925438 2.000000 0.121E-07
7 -154.0929925691 2.000000 0.592E-09
8 -154.0929925703 2.000000 0.308E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.998882 GB ] [ VIRT MEM : 13.868126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.923918 s ] [ CPU TIME: 7293.167234 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.947792 GB ] [ VIRT MEM : 13.782181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.931280 s ] [ CPU TIME: 7293.696854 s ] <<<<< ..
* Energy of state 1 -154.0929925702627
* S^2 of state 1 2.000000030063907
* Saved determinants 127111
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.888054 GB ] [ VIRT MEM : 13.721142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.982143 s ] [ CPU TIME: 7363.455864 s ] <<<<< ..
* Number of generators 124031
.. >>>>> [ RES MEM : 3.888054 GB ] [ VIRT MEM : 13.721142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.982731 s ] [ CPU TIME: 7363.497796 s ] <<<<< ..
* Number of selectors 124031
* Number of comb teeth 100
* pt2_n_tasks_max 13
* PT2 Energy denominator -154.0929925702627
.. >>>>> [ RES MEM : 3.897907 GB ] [ VIRT MEM : 13.728317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150.529744 s ] [ CPU TIME: 7396.959239 s ] <<<<< ..
* Number of generators 124031
.. >>>>> [ RES MEM : 3.897907 GB ] [ VIRT MEM : 13.728317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150.530261 s ] [ CPU TIME: 7396.959701 s ] <<<<< ..
* Number of selectors 124031
* Number of comb teeth 100
* pt2_n_tasks_max 13
* Number of tasks 142577
* Number of fragmented tasks 6998
* Number of threads for PT2 72
* Memory (Gb) 1.380497028566897
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1762074322 0.127E-02 0.4248098794 0.0182628419 10.1341
4 -154.1756797370 0.953E-03 0.4210772938 0.0181680852 12.0055
6 -154.1754594936 0.644E-03 0.4186808980 0.0181540072 13.9581
8 -154.1753282421 0.424E-03 0.4175722488 0.0181307428 16.5499
11 -154.1751745937 0.360E-03 0.4153546712 0.0181521944 19.1192
14 -154.1753249967 0.328E-03 0.4165324415 0.0181827528 23.7520
22 -154.1752884384 0.288E-03 0.4154411175 0.0182022158 26.6531
27 -154.1754108527 0.276E-03 0.4161527232 0.0182202830 29.6931
28 -154.1754019206 0.266E-03 0.4158946156 0.0182247805 30.8492
30 -154.1753882945 0.255E-03 0.4156351482 0.0182321371 34.3737
39 -154.1754974105 0.218E-03 0.4165674311 0.0182409476 37.5391
43 -154.1755417923 0.217E-03 0.4172424355 0.0182354535 38.5791
47 -154.1755554239 0.211E-03 0.4173852469 0.0182361298 41.8231
53 -154.1753923754 0.178E-03 0.4161646548 0.0182138181 42.8511
58 -154.1753926897 0.164E-03 0.4162969516 0.0182098886 45.6251
69 -154.1753726095 0.138E-03 0.4160786380 0.0182126625 47.1910
73 -154.1753735311 0.133E-03 0.4159884937 0.0182156354 48.2959
77 -154.1753660843 0.127E-03 0.4159277962 0.0182139953 51.4557
========== ================= =========== =============== =============== =================
n_d = 127111
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.529819 GB ] [ VIRT MEM : 14.215305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.349552 s ] [ CPU TIME: 11099.553658 s ] <<<<< ..
* Number of generators 124031
.. >>>>> [ RES MEM : 4.529819 GB ] [ VIRT MEM : 14.215305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.350067 s ] [ CPU TIME: 11099.554119 s ] <<<<< ..
* Number of selectors 124031
* Number of comb teeth 100
* pt2_n_tasks_max 13
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8455160399135574
Summary at N_det = 127111
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.09299257
# PT2 -0.08238384 0.00012515
# rPT2 -0.08091005 0.00012292
#
# E+PT2 -154.17537641 0.00012515
# E+rPT2 -154.17390262 0.00012292
# ============ =============================
N_det = 127111
N_states = 1
N_sop = 13092
* State 1
< S^2 > = 2.00000003006391
E = -154.092992570263
Variance = 0.416009733871000
PT norm = 0.134963661832976
PT2 = -8.238384411988869E-002
rPT2 = -8.091005214589801E-002
E+PT2 = -154.175376414383 +/- 1.251548968099653E-004
E+rPT2 = -154.173902622409 +/- 1.229159592561928E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.980028387576
Vee = 149.377504424009
Vecp = 0.000000000000000E+000
T = 154.059711786260
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1068 -154.19073565
-0.1486 -154.18868317
-0.1959 -154.18801785
-0.2467 -154.18763897
-0.2918 -154.18711358
-0.3265 -154.18644115
-0.3558 -154.18601602
=========== ===================
* Number of unique beta determinants 28066
* Number of unique alpha determinants 60641
.. >>>>> [ RES MEM : 4.532047 GB ] [ VIRT MEM : 14.189255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.508207 s ] [ CPU TIME: 11287.919494 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 254225
* Number of threads for diagonalization 72
* Memory(Gb) 0.5164215490221977
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0929927587 2.000000 0.298E-02
2 -154.1027573480 2.000001 0.206E-03
3 -154.1029695506 2.000000 0.335E-04
4 -154.1030164630 2.000000 0.105E-04
5 -154.1030282371 2.000000 0.328E-06
6 -154.1030287918 2.000000 0.192E-07
7 -154.1030288288 2.000000 0.784E-09
8 -154.1030288305 2.000000 0.417E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.728714 GB ] [ VIRT MEM : 14.485260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232.909798 s ] [ CPU TIME: 12314.472140 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.626640 GB ] [ VIRT MEM : 14.314354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232.924707 s ] [ CPU TIME: 12315.543470 s ] <<<<< ..
* Energy of state 1 -154.1030288304884
* S^2 of state 1 2.000000011440180
* Saved determinants 254225
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.503548 GB ] [ VIRT MEM : 14.187294 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 236.354230 s ] [ CPU TIME: 12399.605002 s ] <<<<< ..
* Number of generators 245231
.. >>>>> [ RES MEM : 4.503548 GB ] [ VIRT MEM : 14.187294 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 236.355120 s ] [ CPU TIME: 12399.669244 s ] <<<<< ..
* Number of selectors 245231
* Number of comb teeth 100
* pt2_n_tasks_max 25
* PT2 Energy denominator -154.1030288304884
.. >>>>> [ RES MEM : 4.531273 GB ] [ VIRT MEM : 14.210171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 236.958453 s ] [ CPU TIME: 12436.681302 s ] <<<<< ..
* Number of generators 245231
.. >>>>> [ RES MEM : 4.531273 GB ] [ VIRT MEM : 14.210171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 236.959200 s ] [ CPU TIME: 12436.682026 s ] <<<<< ..
* Number of selectors 245231
* Number of comb teeth 100
* pt2_n_tasks_max 25
* Number of tasks 285007
* Number of fragmented tasks 7614
* Number of threads for PT2 72
* Memory (Gb) 2.757476781941950
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1767727473 0.160E-02 0.3893697775 0.0154023302 16.1071
4 -154.1774807159 0.131E-02 0.3940346508 0.0155210978 20.4423
5 -154.1777010619 0.106E-02 0.3948463909 0.0155784239 21.7466
8 -154.1775668362 0.666E-03 0.3937961785 0.0155453575 28.0711
11 -154.1771679790 0.527E-03 0.3912798739 0.0154833687 30.9301
14 -154.1770857245 0.445E-03 0.3902048213 0.0154946919 34.0072
15 -154.1770296758 0.411E-03 0.3890425829 0.0155153426 36.3352
18 -154.1772531239 0.327E-03 0.3905550633 0.0155466205 38.5847
22 -154.1772701495 0.333E-03 0.3911940488 0.0155331388 41.2151
24 -154.1771180230 0.350E-03 0.3903276207 0.0155013227 43.6787
26 -154.1770597500 0.316E-03 0.3899814625 0.0154912568 45.4658
27 -154.1770485047 0.304E-03 0.3896731773 0.0154969762 48.3653
30 -154.1770479586 0.290E-03 0.3896599693 0.0154994842 53.3803
32 -154.1770651834 0.271E-03 0.3896328658 0.0155081259 54.8704
36 -154.1772702520 0.245E-03 0.3912110541 0.0155373968 56.6981
38 -154.1772434464 0.232E-03 0.3909393240 0.0155372154 60.3675
41 -154.1773012080 0.205E-03 0.3911639772 0.0155491331 63.1871
44 -154.1772372335 0.195E-03 0.3907036120 0.0155380992 64.2466
48 -154.1772714832 0.183E-03 0.3909287427 0.0155416745 67.4401
53 -154.1774234824 0.175E-03 0.3919855875 0.0155642134 68.4972
58 -154.1774793739 0.163E-03 0.3920280455 0.0155813775 72.1102
61 -154.1775240661 0.159E-03 0.3925928194 0.0155810776 73.3221
67 -154.1775116870 0.151E-03 0.3924082030 0.0155814775 74.9781
71 -154.1774771236 0.145E-03 0.3921810434 0.0155753969 78.3793
74 -154.1774456239 0.137E-03 0.3918446650 0.0155755937 82.0201
84 -154.1773325693 0.123E-03 0.3910522436 0.0155599282 84.1710
87 -154.1773291447 0.119E-03 0.3910301807 0.0155581395 86.2479
92 -154.1773377363 0.122E-03 0.3911117411 0.0155585999 87.9773
========== ================= =========== =============== =============== =================
n_d = 254225
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.725208 GB ] [ VIRT MEM : 15.577595 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 327.313647 s ] [ CPU TIME: 18747.323778 s ] <<<<< ..
* Number of generators 245231
.. >>>>> [ RES MEM : 5.725208 GB ] [ VIRT MEM : 15.577595 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 327.314417 s ] [ CPU TIME: 18747.324493 s ] <<<<< ..
* Number of selectors 245231
* Number of comb teeth 100
* pt2_n_tasks_max 25
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8609518512487772
Summary at N_det = 254225
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.10302883
# PT2 -0.07427833 0.00012035
# rPT2 -0.07314087 0.00011851
#
# E+PT2 -154.17730716 0.00012035
# E+rPT2 -154.17616970 0.00011851
# ============ =============================
N_det = 254225
N_states = 1
N_sop = 21070
* State 1
< S^2 > = 2.00000001144018
E = -154.103028830488
Variance = 0.390985375434975
PT norm = 0.124706356034345
PT2 = -7.427833434120704E-002
rPT2 = -7.314087126486424E-002
E+PT2 = -154.177307164830 +/- 1.203499838018011E-004
E+rPT2 = -154.176169701753 +/- 1.185070014028668E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.990169535431
Vee = 149.364614256207
Vecp = 0.000000000000000E+000
T = 154.072706841691
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0809 -154.19751251
-0.1068 -154.19221189
-0.1486 -154.18984971
-0.1959 -154.18895408
-0.2467 -154.18844136
-0.2918 -154.18789796
-0.3265 -154.18727760
=========== ===================
* Number of unique beta determinants 53563
* Number of unique alpha determinants 109327
.. >>>>> [ RES MEM : 4.912342 GB ] [ VIRT MEM : 14.573776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 333.889994 s ] [ CPU TIME: 19107.390412 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 508499
* Number of threads for diagonalization 72
* Memory(Gb) 0.9974665790796280
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1030288535 2.000000 0.166E-02
2 -154.1088527989 2.000001 0.192E-03
3 -154.1090257658 2.000000 0.396E-04
4 -154.1090885632 2.000000 0.106E-04
5 -154.1091050462 2.000000 0.341E-06
6 -154.1091056785 2.000000 0.194E-07
7 -154.1091057197 2.000000 0.112E-08
8 -154.1091057221 2.000000 0.746E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.312340 GB ] [ VIRT MEM : 15.171394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 375.236368 s ] [ CPU TIME: 21298.435067 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.880459 GB ] [ VIRT MEM : 14.602535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 375.355298 s ] [ CPU TIME: 21306.975073 s ] <<<<< ..
* Energy of state 1 -154.1091057220624
* S^2 of state 1 2.000000006955903
* Saved determinants 508499
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.870197 GB ] [ VIRT MEM : 14.593491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 381.980970 s ] [ CPU TIME: 21438.850448 s ] <<<<< ..
* Number of generators 487008
.. >>>>> [ RES MEM : 4.870197 GB ] [ VIRT MEM : 14.593491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 381.982503 s ] [ CPU TIME: 21438.961007 s ] <<<<< ..
* Number of selectors 487008
* Number of comb teeth 100
* pt2_n_tasks_max 49
* PT2 Energy denominator -154.1091057220624
.. >>>>> [ RES MEM : 4.941597 GB ] [ VIRT MEM : 14.657394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 382.730647 s ] [ CPU TIME: 21484.487356 s ] <<<<< ..
* Number of generators 487008
.. >>>>> [ RES MEM : 4.941597 GB ] [ VIRT MEM : 14.657394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 382.731969 s ] [ CPU TIME: 21484.488620 s ] <<<<< ..
* Number of selectors 487008
* Number of comb teeth 100
* pt2_n_tasks_max 49
* Number of tasks 554898
* Number of fragmented tasks 8011
* Number of threads for PT2 72
* Memory (Gb) 5.511916369795800
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1784266161 0.653E-03 0.3756646941 0.0140069563 29.6601
4 -154.1786646885 0.507E-03 0.3776370544 0.0140351727 31.4675
5 -154.1786086551 0.349E-03 0.3753833369 0.0140738335 42.0655
7 -154.1785424020 0.219E-03 0.3739792699 0.0141053872 50.8415
10 -154.1794583378 0.525E-03 0.3807632153 0.0142098416 52.3495
13 -154.1790564857 0.457E-03 0.3784930902 0.0141495195 55.7444
15 -154.1788646722 0.394E-03 0.3763570150 0.0141397097 58.8525
18 -154.1788280871 0.371E-03 0.3759429088 0.0141342444 69.0246
20 -154.1786438592 0.356E-03 0.3748096741 0.0141043777 72.7055
22 -154.1787371521 0.329E-03 0.3750203666 0.0141335077 76.8705
27 -154.1783479753 0.335E-03 0.3729452031 0.0140598518 80.0666
28 -154.1783744491 0.323E-03 0.3728315133 0.0140736541 81.9838
29 -154.1784663494 0.325E-03 0.3734216613 0.0140895885 84.1935
30 -154.1785030556 0.316E-03 0.3735480783 0.0141005420 87.0355
32 -154.1784937661 0.291E-03 0.3738070104 0.0140939863 88.5255
34 -154.1785589903 0.268E-03 0.3742371262 0.0141037237 90.7585
36 -154.1785579559 0.256E-03 0.3742624980 0.0141008840 92.2985
37 -154.1785720921 0.250E-03 0.3743864735 0.0141025437 93.4225
38 -154.1785533691 0.243E-03 0.3743363203 0.0140960995 94.8835
40 -154.1785535707 0.234E-03 0.3743173995 0.0140954863 99.2425
41 -154.1785770629 0.229E-03 0.3746699617 0.0140937755 103.0010
47 -154.1784527904 0.220E-03 0.3739695371 0.0140720072 104.6255
48 -154.1784414618 0.216E-03 0.3738079242 0.0140724659 106.4990
50 -154.1784048487 0.218E-03 0.3734744505 0.0140697003 111.3835
54 -154.1784360005 0.201E-03 0.3736116028 0.0140762896 113.5595
55 -154.1783704058 0.208E-03 0.3731502285 0.0140668832 115.2635
60 -154.1784089372 0.183E-03 0.3733772887 0.0140751263 121.2356
67 -154.1783820007 0.164E-03 0.3730320410 0.0140752468 123.8075
74 -154.1784299632 0.151E-03 0.3734063531 0.0140822656 128.5435
76 -154.1784534585 0.150E-03 0.3735206295 0.0140862123 132.9973
78 -154.1784392997 0.147E-03 0.3733771734 0.0140854171 135.0856
82 -154.1784261951 0.142E-03 0.3732433646 0.0140855135 139.5302
87 -154.1785054765 0.136E-03 0.3738775266 0.0140963226 143.6436
88 -154.1784748245 0.138E-03 0.3736766670 0.0140916730 145.4105
103 -154.1785122118 0.121E-03 0.3740806994 0.0140918733 147.4695
104 -154.1785147297 0.120E-03 0.3740911871 0.0140923060 151.1099
107 -154.1785235326 0.119E-03 0.3740901122 0.0140958801 155.9212
113 -154.1784650653 0.111E-03 0.3736227511 0.0140892912 157.0015
120 -154.1784819419 0.108E-03 0.3736327414 0.0140951689 163.4051
========== ================= =========== =============== =============== =================
n_d = 508499
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.766880 GB ] [ VIRT MEM : 15.508327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 549.365189 s ] [ CPU TIME: 33192.820614 s ] <<<<< ..
* Number of generators 487008
.. >>>>> [ RES MEM : 5.766880 GB ] [ VIRT MEM : 15.508327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 549.366439 s ] [ CPU TIME: 33192.821810 s ] <<<<< ..
* Number of selectors 487008
* Number of comb teeth 100
* pt2_n_tasks_max 49
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8703443842856101
Summary at N_det = 508499
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.10910572
# PT2 -0.06933277 0.00010422
# rPT2 -0.06836957 0.00010277
#
# E+PT2 -154.17843849 0.00010422
# E+rPT2 -154.17747529 0.00010277
# ============ =============================
N_det = 508499
N_states = 1
N_sop = 32562
* State 1
< S^2 > = 2.00000000695590
E = -154.109105722062
Variance = 0.373337351466987
PT norm = 0.118693136888389
PT2 = -6.933276656440922E-002
rPT2 = -6.836957188265731E-002
E+PT2 = -154.178438488627 +/- 1.042171484900681E-004
E+rPT2 = -154.177475293945 +/- 1.027693279551738E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.008222602502
Vee = 149.362255116423
Vecp = 0.000000000000000E+000
T = 154.087042156972
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0731 -154.19618357
-0.0809 -154.19702074
-0.1068 -154.19295468
-0.1486 -154.19056788
-0.1959 -154.18958677
-0.2467 -154.18901839
-0.2918 -154.18847451
=========== ===================
* Number of unique beta determinants 98676
* Number of unique alpha determinants 200932
.. >>>>> [ RES MEM : 5.558155 GB ] [ VIRT MEM : 15.335995 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 562.696281 s ] [ CPU TIME: 34046.505754 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1017006
* Number of threads for diagonalization 72
* Memory(Gb) 1.942465651780367
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1091057241 2.000000 0.120E-02
2 -154.1135445632 2.000000 0.136E-03
3 -154.1136628448 2.000000 0.278E-04
4 -154.1137111313 2.000000 0.824E-05
5 -154.1137259847 2.000000 0.273E-06
6 -154.1137266092 2.000000 0.188E-07
7 -154.1137266503 2.000000 0.136E-08
8 -154.1137266533 2.000000 0.992E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.668007 GB ] [ VIRT MEM : 15.530426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 658.132819 s ] [ CPU TIME: 39973.507698 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.804401 GB ] [ VIRT MEM : 14.392719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 658.247364 s ] [ CPU TIME: 39979.404560 s ] <<<<< ..
* Energy of state 1 -154.1137266533017
* S^2 of state 1 1.999999998144241
* Saved determinants 1017006
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.806637 GB ] [ VIRT MEM : 14.400311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 670.914755 s ] [ CPU TIME: 40179.741844 s ] <<<<< ..
* Number of generators 966439
.. >>>>> [ RES MEM : 4.806637 GB ] [ VIRT MEM : 14.400311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 670.917208 s ] [ CPU TIME: 40179.916008 s ] <<<<< ..
* Number of selectors 966439
* Number of comb teeth 100
* pt2_n_tasks_max 97
* PT2 Energy denominator -154.1137266533017
.. >>>>> [ RES MEM : 4.961155 GB ] [ VIRT MEM : 14.534302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 671.888253 s ] [ CPU TIME: 40240.550611 s ] <<<<< ..
* Number of generators 966439
.. >>>>> [ RES MEM : 4.961155 GB ] [ VIRT MEM : 14.534302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 671.890496 s ] [ CPU TIME: 40240.552794 s ] <<<<< ..
* Number of selectors 966439
* Number of comb teeth 100
* pt2_n_tasks_max 97
* Number of tasks 1076079
* Number of fragmented tasks 8392
* Number of threads for PT2 72
* Memory (Gb) 10.30805007938296
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1779565720 0.117E-02 0.3503592861 0.0128716519 67.1678
4 -154.1783764236 0.855E-03 0.3515901719 0.0129698038 77.9010
6 -154.1792465579 0.749E-03 0.3578957608 0.0130878483 89.8031
8 -154.1795729916 0.789E-03 0.3599772748 0.0131210664 95.5299
9 -154.1790980543 0.829E-03 0.3566079030 0.0130576047 108.1868
11 -154.1790376588 0.870E-03 0.3561570951 0.0130475793 116.7699
12 -154.1792146967 0.813E-03 0.3579662004 0.0130575272 119.3888
14 -154.1791066497 0.734E-03 0.3569254162 0.0130465781 124.2800
15 -154.1791558368 0.684E-03 0.3574588009 0.0130518742 129.6809
19 -154.1790605485 0.570E-03 0.3574190275 0.0130141884 145.1489
25 -154.1791028057 0.475E-03 0.3585341978 0.0129999324 149.3720
27 -154.1791537301 0.435E-03 0.3586361386 0.0130181671 158.9808
28 -154.1791780519 0.420E-03 0.3589185443 0.0130163662 161.6070
29 -154.1791864400 0.414E-03 0.3591159142 0.0130139014 166.9138
30 -154.1792149911 0.401E-03 0.3591427660 0.0130221791 178.0636
33 -154.1791215524 0.349E-03 0.3587655935 0.0129987445 187.4728
36 -154.1791033583 0.310E-03 0.3585875600 0.0129986316 190.2258
41 -154.1790803709 0.262E-03 0.3585820667 0.0129870332 196.7210
42 -154.1790669108 0.256E-03 0.3584645523 0.0129842945 202.0128
43 -154.1790317486 0.240E-03 0.3581289574 0.0129808260 213.3556
50 -154.1790424249 0.223E-03 0.3583125681 0.0129807761 222.3859
54 -154.1790204250 0.201E-03 0.3579879206 0.0129812323 223.7219
55 -154.1789984263 0.199E-03 0.3578630107 0.0129777366 230.1979
62 -154.1790224365 0.183E-03 0.3581749113 0.0129764852 232.7688
63 -154.1789981651 0.182E-03 0.3580305795 0.0129731175 243.0739
71 -154.1789973622 0.167E-03 0.3581433235 0.0129677150 246.6379
73 -154.1790219400 0.168E-03 0.3585098230 0.0129647042 258.6549
78 -154.1790564499 0.163E-03 0.3587669794 0.0129694808 268.6078
85 -154.1790465756 0.150E-03 0.3586794474 0.0129669184 270.2428
89 -154.1789817071 0.144E-03 0.3582496524 0.0129569610 271.4905
90 -154.1789791220 0.143E-03 0.3582353494 0.0129565381 280.2798
93 -154.1790227059 0.136E-03 0.3585001809 0.0129639507 286.7038
104 -154.1790156024 0.122E-03 0.3583357154 0.0129654561 288.6478
105 -154.1790325301 0.122E-03 0.3584359842 0.0129685421 292.4148
107 -154.1790232311 0.120E-03 0.3583929114 0.0129667765 293.4478
112 -154.1790373932 0.120E-03 0.3583048270 0.0129735802 297.1588
118 -154.1790532115 0.116E-03 0.3584334933 0.0129749114 298.5428
120 -154.1790507395 0.116E-03 0.3584786449 0.0129721240 314.9358
126 -154.1790455681 0.112E-03 0.3585165610 0.0129693030 320.3637
131 -154.1790173204 0.112E-03 0.3584115332 0.0129632104 324.6141
147 -154.1789963773 0.102E-03 0.3582671788 0.0129601412 326.4113
========== ================= =========== =============== =============== =================
n_d = 1017006
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.112534 GB ] [ VIRT MEM : 15.443924 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1003.515428 s ] [ CPU TIME: 63433.096137 s ] <<<<< ..
* Number of generators 966439
.. >>>>> [ RES MEM : 5.112534 GB ] [ VIRT MEM : 15.443924 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1003.517745 s ] [ CPU TIME: 63433.098397 s ] <<<<< ..
* Number of selectors 966439
* Number of comb teeth 100
* pt2_n_tasks_max 97
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8779596130543753
Summary at N_det = 1017006
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.11372665
# PT2 -0.06527322 0.00010147
# rPT2 -0.06443807 0.00010017
#
# E+PT2 -154.17899987 0.00010147
# E+rPT2 -154.17816473 0.00010017
# ============ =============================
N_det = 1017006
N_states = 1
N_sop = 51599
* State 1
< S^2 > = 1.99999999814424
E = -154.113726653302
Variance = 0.358297818207793
PT norm = 0.113844013084890
PT2 = -6.527322018807596E-002
rPT2 = -6.443807316249885E-002
E+PT2 = -154.178999873490 +/- 1.014684860934033E-004
E+rPT2 = -154.178164726464 +/- 1.001702338529508E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.022841228062
Vee = 149.358897071046
Vecp = 0.000000000000000E+000
T = 154.100397896670
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0684 -154.18946467
-0.0731 -154.19311424
-0.0809 -154.19533166
-0.1068 -154.19299952
-0.1486 -154.19086237
-0.1959 -154.18990506
-0.2467 -154.18933912
=========== ===================
* Number of unique beta determinants 180576
* Number of unique alpha determinants 373213
.. >>>>> [ RES MEM : 4.443329 GB ] [ VIRT MEM : 14.752399 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1039.456161 s ] [ CPU TIME: 65838.733869 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2034064
* Number of threads for diagonalization 72
* Memory(Gb) 3.800236187875271
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1137266557 2.000000 0.104E-02
2 -154.1176068614 2.000000 0.111E-03
3 -154.1177071510 2.000000 0.230E-04
4 -154.1177482628 2.000000 0.735E-05
5 -154.1177626737 2.000000 0.345E-06
6 -154.1177635022 2.000000 0.345E-07
7 -154.1177635727 2.000000 0.262E-08
8 -154.1177635792 2.000000 0.280E-09
9 -154.1177635798 2.000000 0.272E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.685326 GB ] [ VIRT MEM : 17.077148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1339.951506 s ] [ CPU TIME: 85890.041005 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.866814 GB ] [ VIRT MEM : 14.802723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1340.145322 s ] [ CPU TIME: 85896.950943 s ] <<<<< ..
* Energy of state 1 -154.1177635797597
* S^2 of state 1 1.999999971215397
* Saved determinants 2034064
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.362652 GB ] [ VIRT MEM : 14.287788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1366.101726 s ] [ CPU TIME: 86247.890510 s ] <<<<< ..
* Number of generators 1912301
.. >>>>> [ RES MEM : 4.362652 GB ] [ VIRT MEM : 14.287788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1366.106371 s ] [ CPU TIME: 86248.210574 s ] <<<<< ..
* Number of selectors 1912301
* Number of comb teeth 100
* pt2_n_tasks_max 192
* PT2 Energy denominator -154.1177635797597
.. >>>>> [ RES MEM : 4.704762 GB ] [ VIRT MEM : 14.589962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1367.929783 s ] [ CPU TIME: 86346.797683 s ] <<<<< ..
* Number of generators 1912301
.. >>>>> [ RES MEM : 4.704762 GB ] [ VIRT MEM : 14.589962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1367.934199 s ] [ CPU TIME: 86346.802040 s ] <<<<< ..
* Number of selectors 1912301
* Number of comb teeth 100
* pt2_n_tasks_max 192
* Number of tasks 2104522
* Number of fragmented tasks 8754
* Number of threads for PT2 72
* Memory (Gb) 10.41293718021363
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1799097330 0.161E-02 0.3448782460 0.0120955092 159.1993
5 -154.1800918499 0.837E-03 0.3471965919 0.0120859886 189.9254
6 -154.1794540479 0.952E-03 0.3421025508 0.0120284999 194.2263
7 -154.1799983188 0.986E-03 0.3451614498 0.0121255736 216.5383
8 -154.1800688712 0.908E-03 0.3461221851 0.0121311870 239.3601
9 -154.1799230195 0.811E-03 0.3453929424 0.0121082192 255.6913
10 -154.1800544605 0.740E-03 0.3459566224 0.0121364196 259.5382
12 -154.1800929404 0.613E-03 0.3458714615 0.0121497897 272.7283
13 -154.1800710231 0.563E-03 0.3461751863 0.0121335869 283.9843
17 -154.1796505986 0.561E-03 0.3437389088 0.0120585458 296.2933
18 -154.1798455708 0.573E-03 0.3452493478 0.0120836527 320.7953
19 -154.1799028933 0.544E-03 0.3456566888 0.0120919378 324.0156
21 -154.1799654713 0.494E-03 0.3461970480 0.0120998840 336.6113
22 -154.1799246987 0.473E-03 0.3460574876 0.0120905064 370.7622
27 -154.1800821686 0.376E-03 0.3471653532 0.0121118140 390.4703
29 -154.1801700664 0.363E-03 0.3476195976 0.0121282151 393.1595
30 -154.1801138404 0.355E-03 0.3473402341 0.0121155308 414.6163
34 -154.1800220147 0.330E-03 0.3471686712 0.0120920984 438.4083
35 -154.1802077191 0.339E-03 0.3482242215 0.0121257202 439.8873
36 -154.1801757775 0.331E-03 0.3480716776 0.0121175731 459.6753
41 -154.1801603935 0.302E-03 0.3477850123 0.0121220429 476.6934
43 -154.1801161781 0.292E-03 0.3475319064 0.0121137578 492.5794
48 -154.1800106210 0.260E-03 0.3469538323 0.0120945532 494.2703
50 -154.1799918102 0.250E-03 0.3470175039 0.0120848263 506.2543
53 -154.1800557190 0.240E-03 0.3472789925 0.0120993658 512.3453
54 -154.1800484758 0.236E-03 0.3472585514 0.0120977889 530.7664
61 -154.1800167583 0.218E-03 0.3473771416 0.0120813029 536.0755
63 -154.1800037689 0.215E-03 0.3473443386 0.0120780621 545.5903
71 -154.1799323634 0.184E-03 0.3466949244 0.0120723858 553.8961
74 -154.1799080388 0.172E-03 0.3465294305 0.0120715142 565.8743
76 -154.1798687762 0.170E-03 0.3463167012 0.0120644745 585.2573
81 -154.1798372828 0.161E-03 0.3462023628 0.0120566917 602.4763
97 -154.1797188512 0.147E-03 0.3453684735 0.0120400691 616.5623
104 -154.1797409551 0.144E-03 0.3456474920 0.0120397250 620.0739
105 -154.1797594186 0.144E-03 0.3457411116 0.0120434503 627.0515
109 -154.1798079915 0.139E-03 0.3460374357 0.0120530841 633.4073
111 -154.1797639688 0.140E-03 0.3457702272 0.0120461558 636.5886
115 -154.1797864820 0.140E-03 0.3459350105 0.0120484229 647.6923
119 -154.1797869360 0.136E-03 0.3460614069 0.0120459634 655.8723
120 -154.1797892486 0.135E-03 0.3460803677 0.0120463277 664.7661
125 -154.1797849248 0.131E-03 0.3460525363 0.0120451704 673.8513
126 -154.1797805171 0.130E-03 0.3460232074 0.0120445743 689.2383
142 -154.1798343281 0.118E-03 0.3463030393 0.0120540763 696.9873
143 -154.1798246936 0.118E-03 0.3462560525 0.0120520502 704.3294
144 -154.1798415548 0.118E-03 0.3464161362 0.0120535429 711.6953
153 -154.1798072120 0.113E-03 0.3461085550 0.0120501047 728.6725
156 -154.1798290597 0.112E-03 0.3461950891 0.0120554912 733.6584
159 -154.1798450558 0.109E-03 0.3463782432 0.0120562448 736.8152
165 -154.1798575495 0.106E-03 0.3464040893 0.0120595231 738.5726
169 -154.1798835233 0.105E-03 0.3466440716 0.0120613837 743.8792
========== ================= =========== =============== =============== =================
n_d = 2034064
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.679607 GB ] [ VIRT MEM : 16.005013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2121.244791 s ] [ CPU TIME: 139108.888064 s ] <<<<< ..
* Number of generators 1912301
.. >>>>> [ RES MEM : 5.679607 GB ] [ VIRT MEM : 16.005013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2121.249198 s ] [ CPU TIME: 139108.892424 s ] <<<<< ..
* Number of selectors 1912301
* Number of comb teeth 100
* pt2_n_tasks_max 192
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8839761633895954
Summary at N_det = 2034064
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.11776358
# PT2 -0.06211443 0.00010408
# rPT2 -0.06137419 0.00010284
#
# E+PT2 -154.17987801 0.00010408
# E+rPT2 -154.17913777 0.00010284
# ============ =============================
N_det = 2034064
N_states = 1
N_sop = 81488
* State 1
< S^2 > = 1.99999997121540
E = -154.117763579760
Variance = 0.346588912929150
PT norm = 0.109822445236249
PT2 = -6.211442667853916E-002
rPT2 = -6.137419439324570E-002
E+PT2 = -154.179878006438 +/- 1.040831606149757E-004
E+rPT2 = -154.179137774153 +/- 1.028427770203347E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.037324093276
Vee = 149.355865615248
Vecp = 0.000000000000000E+000
T = 154.113875291224
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0644 -154.19862941
-0.0684 -154.19345555
-0.0731 -154.19404731
-0.0809 -154.19528946
-0.1068 -154.19327742
-0.1486 -154.19121025
-0.1959 -154.19023974
=========== ===================
* Number of unique beta determinants 335830
* Number of unique alpha determinants 705723
.. >>>>> [ RES MEM : 5.160351 GB ] [ VIRT MEM : 15.478069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2234.006601 s ] [ CPU TIME: 146920.235958 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 4068135
* Number of threads for diagonalization 72
* Memory(Gb) 7.480114102363586
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1177635824 2.000000 0.667E-03
2 -154.1204037431 2.000000 0.356E-04
3 -154.1204379305 2.000000 0.575E-05
4 -154.1204463726 2.000000 0.867E-06
5 -154.1204486628 2.000000 0.133E-06
6 -154.1204489518 2.000000 0.105E-07
7 -154.1204489769 2.000000 0.901E-09
8 -154.1204489790 2.000000 0.114E-09
9 -154.1204489792 2.000000 0.141E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 9.756550 GB ] [ VIRT MEM : 20.967102 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3239.835009 s ] [ CPU TIME: 215116.751806 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.119473 GB ] [ VIRT MEM : 16.419727 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3240.239372 s ] [ CPU TIME: 215123.669564 s ] <<<<< ..
* Energy of state 1 -154.1204489791619
* S^2 of state 1 2.000000044916372
* Saved determinants 4068135
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.413071 GB ] [ VIRT MEM : 15.722828 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3289.713244 s ] [ CPU TIME: 215759.161387 s ] <<<<< ..
* Number of generators 3760647
.. >>>>> [ RES MEM : 5.413071 GB ] [ VIRT MEM : 15.722828 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3289.721699 s ] [ CPU TIME: 215759.769248 s ] <<<<< ..
* Number of selectors 3760647
* Number of comb teeth 100
* pt2_n_tasks_max 377
* PT2 Energy denominator -154.1204489791619
.. >>>>> [ RES MEM : 6.018661 GB ] [ VIRT MEM : 16.246773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3292.483504 s ] [ CPU TIME: 215899.394604 s ] <<<<< ..
* Number of generators 3760647
.. >>>>> [ RES MEM : 6.018661 GB ] [ VIRT MEM : 16.246773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3292.491598 s ] [ CPU TIME: 215899.402624 s ] <<<<< ..
* Number of selectors 3760647
* Number of comb teeth 100
* pt2_n_tasks_max 377
* Number of tasks 4096217
* Number of fragmented tasks 8937
* Number of threads for PT2 72
* Memory (Gb) 10.62134934846312
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1804474833 0.793E-03 0.3416306497 0.0113687135 287.1548
4 -154.1807986894 0.636E-03 0.3432312703 0.0114802106 341.1458
5 -154.1804757139 0.549E-03 0.3409310850 0.0114328849 380.3338
6 -154.1807616301 0.535E-03 0.3410859226 0.0115273123 417.9479
7 -154.1809953543 0.523E-03 0.3425704330 0.0115612845 439.0918
8 -154.1813318115 0.572E-03 0.3459015371 0.0115868637 489.0586
9 -154.1812623383 0.507E-03 0.3442844159 0.0116075606 532.8977
10 -154.1811572777 0.452E-03 0.3433192238 0.0115992257 548.6509
13 -154.1807126500 0.523E-03 0.3404058686 0.0115170733 605.9234
14 -154.1806038151 0.510E-03 0.3399322012 0.0114916402 627.9640
15 -154.1804207172 0.510E-03 0.3384981183 0.0114737658 654.1355
18 -154.1804152910 0.428E-03 0.3378483003 0.0114869770 695.5711
20 -154.1804540477 0.391E-03 0.3382093677 0.0114842054 741.3344
22 -154.1804145571 0.364E-03 0.3378918773 0.0114800992 756.2044
23 -154.1805535811 0.375E-03 0.3391525291 0.0114934183 760.3759
24 -154.1805596204 0.362E-03 0.3393834116 0.0114898311 772.4969
25 -154.1805265738 0.349E-03 0.3392272705 0.0114837947 788.1824
27 -154.1806010870 0.331E-03 0.3395423458 0.0115018425 810.1560
28 -154.1806140209 0.320E-03 0.3397348736 0.0115028800 847.5314
29 -154.1805782449 0.290E-03 0.3391882531 0.0115048811 866.2079
30 -154.1804852196 0.295E-03 0.3385556588 0.0114917362 915.7931
32 -154.1805650936 0.283E-03 0.3392379093 0.0114983290 953.8023
36 -154.1805952804 0.265E-03 0.3395484109 0.0115049965 973.2130
40 -154.1805079941 0.250E-03 0.3386196768 0.0115008182 1024.6349
41 -154.1804945817 0.244E-03 0.3384391420 0.0115006310 1026.4850
43 -154.1805183667 0.233E-03 0.3388807361 0.0114970465 1053.9128
44 -154.1805743441 0.233E-03 0.3393153738 0.0115023865 1104.9858
49 -154.1806312821 0.229E-03 0.3397867101 0.0115096341 1129.2259
51 -154.1805597517 0.238E-03 0.3390967257 0.0115047492 1136.0030
55 -154.1804415697 0.225E-03 0.3383243947 0.0114856718 1152.8618
58 -154.1804239224 0.221E-03 0.3384617054 0.0114773445 1158.9377
60 -154.1804777129 0.216E-03 0.3386881969 0.0114893254 1177.6129
61 -154.1804671962 0.213E-03 0.3385853755 0.0114887079 1180.6321
62 -154.1804892785 0.210E-03 0.3387273619 0.0114929683 1188.1686
63 -154.1804747391 0.207E-03 0.3385821759 0.0114922413 1207.8840
68 -154.1803989218 0.196E-03 0.3382912291 0.0114729143 1209.4999
69 -154.1804299531 0.196E-03 0.3385343766 0.0114763362 1253.0433
71 -154.1804247300 0.191E-03 0.3385777141 0.0114738916 1263.7560
74 -154.1803824652 0.179E-03 0.3381985344 0.0114709746 1277.5016
78 -154.1803550633 0.174E-03 0.3378277373 0.0114721667 1297.0519
80 -154.1803261465 0.172E-03 0.3375576819 0.0114698605 1335.8179
82 -154.1803141413 0.170E-03 0.3373751958 0.0114711607 1337.0589
86 -154.1802981931 0.164E-03 0.3372324189 0.0114693596 1368.5466
104 -154.1801467657 0.147E-03 0.3359134003 0.0114543362 1389.3069
105 -154.1801549267 0.146E-03 0.3359888742 0.0114548649 1408.7549
111 -154.1801965207 0.138E-03 0.3364093807 0.0114563652 1426.1226
115 -154.1802462083 0.135E-03 0.3367481380 0.0114627573 1483.9133
131 -154.1801382997 0.124E-03 0.3357704550 0.0114542515 1497.2333
137 -154.1801237746 0.122E-03 0.3357046908 0.0114511613 1517.3744
138 -154.1801072061 0.121E-03 0.3355602517 0.0114497632 1530.8464
142 -154.1801326505 0.119E-03 0.3357152052 0.0114537506 1535.1071
143 -154.1801240881 0.119E-03 0.3356853341 0.0114519080 1548.1347
149 -154.1800984679 0.114E-03 0.3355200055 0.0114480550 1555.9676
151 -154.1800764336 0.114E-03 0.3354012812 0.0114439166 1560.5612
152 -154.1800788594 0.113E-03 0.3354093607 0.0114444015 1566.4543
154 -154.1800882695 0.113E-03 0.3355106125 0.0114444220 1580.6484
157 -154.1800935286 0.111E-03 0.3355133161 0.0114461504 1581.7236
158 -154.1801003554 0.111E-03 0.3355243420 0.0114479253 1602.6913
159 -154.1801136294 0.110E-03 0.3356503332 0.0114490933 1605.7960
========== ================= =========== =============== =============== =================
n_d = 4068135
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.703953 GB ] [ VIRT MEM : 16.063171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4914.429571 s ] [ CPU TIME: 329472.635850 s ] <<<<< ..
* Number of generators 3760647
.. >>>>> [ RES MEM : 6.703953 GB ] [ VIRT MEM : 16.063171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4914.437568 s ] [ CPU TIME: 329472.643774 s ] <<<<< ..
* Number of selectors 3760647
* Number of comb teeth 100
* pt2_n_tasks_max 377
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8885480014086615
Summary at N_det = 4068135
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.12044898
# PT2 -0.05966465 0.00011031
# rPT2 -0.05898928 0.00010906
#
# E+PT2 -154.18011363 0.00011031
# E+rPT2 -154.17943826 0.00010906
# ============ =============================
N_det = 4068135
N_states = 1
N_sop = 124784
* State 1
< S^2 > = 2.00000004491637
E = -154.120448979162
Variance = 0.335650333244041
PT norm = 0.107000435877141
PT2 = -5.966465024509635E-002
rPT2 = -5.898927651587042E-002
E+PT2 = -154.180113629407 +/- 1.103134983719544E-004
E+rPT2 = -154.179438255678 +/- 1.090648052433871E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.043557234686
Vee = 149.351902633278
Vecp = 0.000000000000000E+000
T = 154.121386015201
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0614 -154.18687046
-0.0644 -154.19355133
-0.0684 -154.19248428
-0.0731 -154.19331959
-0.0809 -154.19462343
-0.1068 -154.19323069
-0.1486 -154.19135067
=========== ===================
* Number of unique beta determinants 585023
* Number of unique alpha determinants 1265545
.. >>>>> [ RES MEM : 6.683647 GB ] [ VIRT MEM : 17.432377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5321.913411 s ] [ CPU TIME: 357799.780914 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 8136452
* Number of threads for diagonalization 72
* Memory(Gb) 14.52933079749346
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1204489796 2.000000 0.533E-03
2 -154.1228164729 2.000000 0.292E-04
3 -154.1228403610 2.000000 0.305E-05
4 -154.1228448170 2.000000 0.186E-06
5 -154.1228453618 2.000000 0.387E-07
6 -154.1228454549 2.000000 0.505E-08
7 -154.1228454661 2.000000 0.379E-09
8 -154.1228454670 2.000000 0.444E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.410767 GB ] [ VIRT MEM : 27.337673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8580.488121 s ] [ CPU TIME: 582293.968361 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.257458 GB ] [ VIRT MEM : 18.000744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8581.268143 s ] [ CPU TIME: 582301.342094 s ] <<<<< ..
* Energy of state 1 -154.1228454670123
* S^2 of state 1 2.000000038243063
* Saved determinants 8136452
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.467175 GB ] [ VIRT MEM : 14.686024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8678.076619 s ] [ CPU TIME: 583443.635930 s ] <<<<< ..
* Number of generators 7478367
.. >>>>> [ RES MEM : 6.467175 GB ] [ VIRT MEM : 14.686024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8678.093747 s ] [ CPU TIME: 583444.849477 s ] <<<<< ..
* Number of selectors 7478367
* Number of comb teeth 100
* pt2_n_tasks_max 412
* PT2 Energy denominator -154.1228454670123
.. >>>>> [ RES MEM : 7.703426 GB ] [ VIRT MEM : 15.758797 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8684.299073 s ] [ CPU TIME: 583749.114003 s ] <<<<< ..
* Number of generators 7478367
.. >>>>> [ RES MEM : 7.703426 GB ] [ VIRT MEM : 15.758797 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8684.315275 s ] [ CPU TIME: 583749.130115 s ] <<<<< ..
* Number of selectors 7478367
* Number of comb teeth 100
* pt2_n_tasks_max 412
* Number of tasks 7840879
* Number of fragmented tasks 9032
* Number of threads for PT2 72
* Memory (Gb) 11.02643623981625
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1801900529 0.474E-03 0.3268921010 0.0108912831 429.5511
4 -154.1800130116 0.355E-03 0.3252962457 0.0108751630 538.3942
5 -154.1794871337 0.704E-03 0.3211804553 0.0108114973 579.0411
6 -154.1793703737 0.573E-03 0.3199646198 0.0107983155 689.2844
7 -154.1798948531 0.728E-03 0.3233566900 0.0108801842 736.4060
8 -154.1800889401 0.663E-03 0.3247555043 0.0109123460 814.2791
9 -154.1802465567 0.604E-03 0.3258350430 0.0109325563 924.9182
12 -154.1802468462 0.476E-03 0.3252915549 0.0109460365 976.0821
13 -154.1801674990 0.445E-03 0.3242072494 0.0109477738 1001.2367
14 -154.1798898679 0.434E-03 0.3227230349 0.0108955279 1062.4901
15 -154.1798938361 0.404E-03 0.3225513876 0.0109010147 1099.8221
17 -154.1798123839 0.371E-03 0.3219778001 0.0108868491 1115.5771
18 -154.1801032765 0.418E-03 0.3239752433 0.0109268766 1154.5711
19 -154.1802112628 0.410E-03 0.3245854028 0.0109441607 1196.5904
20 -154.1801928437 0.389E-03 0.3243082657 0.0109425533 1252.6623
22 -154.1801816250 0.362E-03 0.3246932183 0.0109256328 1276.0691
23 -154.1802267272 0.349E-03 0.3250586844 0.0109303171 1286.5191
24 -154.1802972718 0.349E-03 0.3256038033 0.0109391961 1300.0811
25 -154.1803182902 0.335E-03 0.3257761067 0.0109392439 1358.0401
26 -154.1803110877 0.322E-03 0.3257132443 0.0109400663 1373.2171
27 -154.1803591479 0.315E-03 0.3261037562 0.0109484113 1411.7278
28 -154.1803762602 0.304E-03 0.3264572341 0.0109446984 1460.4414
29 -154.1803340938 0.294E-03 0.3263430063 0.0109342924 1529.7571
30 -154.1803263026 0.284E-03 0.3260427873 0.0109401866 1579.4521
32 -154.1801994833 0.285E-03 0.3252864310 0.0109194804 1630.6111
34 -154.1801096310 0.307E-03 0.3249580453 0.0108971764 1672.6631
35 -154.1802037291 0.313E-03 0.3256586274 0.0109103268 1714.9385
37 -154.1802634037 0.310E-03 0.3261853832 0.0109153294 1742.9621
39 -154.1802322028 0.311E-03 0.3259433541 0.0109113726 1781.5255
41 -154.1802551053 0.301E-03 0.3259931899 0.0109189889 1786.8901
42 -154.1803523654 0.309E-03 0.3265884400 0.0109360094 1856.4571
43 -154.1803172657 0.304E-03 0.3263357061 0.0109307182 1872.2880
44 -154.1803431885 0.298E-03 0.3264290886 0.0109374926 1898.7009
45 -154.1803925772 0.297E-03 0.3267179222 0.0109461771 1910.4851
47 -154.1803035516 0.288E-03 0.3260914221 0.0109345698 1947.3386
49 -154.1802019923 0.282E-03 0.3253439332 0.0109206725 1957.8081
50 -154.1802167548 0.277E-03 0.3254299027 0.0109232405 1977.6168
51 -154.1802022520 0.272E-03 0.3252248674 0.0109230979 1991.9068
52 -154.1802291792 0.264E-03 0.3253866093 0.0109280969 2021.1866
54 -154.1802450255 0.255E-03 0.3255583709 0.0109291638 2022.6691
55 -154.1802830103 0.248E-03 0.3257844511 0.0109351026 2024.2015
56 -154.1802792876 0.244E-03 0.3258964389 0.0109316566 2060.4315
58 -154.1802884488 0.236E-03 0.3258904980 0.0109348818 2110.2389
63 -154.1804795571 0.231E-03 0.3271059948 0.0109665009 2139.9909
68 -154.1804025906 0.224E-03 0.3265398732 0.0109561242 2171.7581
69 -154.1803926160 0.221E-03 0.3264755666 0.0109542477 2188.0011
73 -154.1804505586 0.222E-03 0.3268442129 0.0109640246 2219.0193
74 -154.1804036495 0.217E-03 0.3264460400 0.0109586034 2239.1730
75 -154.1803978570 0.214E-03 0.3263667124 0.0109585768 2266.6163
77 -154.1803775683 0.209E-03 0.3261936449 0.0109565205 2271.3293
82 -154.1804080903 0.197E-03 0.3264878004 0.0109568018 2296.7831
86 -154.1804588250 0.194E-03 0.3269269715 0.0109620829 2322.6740
87 -154.1804736029 0.192E-03 0.3270212840 0.0109645138 2352.4882
93 -154.1805350869 0.184E-03 0.3274153314 0.0109732280 2363.0489
95 -154.1805191321 0.180E-03 0.3272517142 0.0109718211 2369.8707
96 -154.1805334784 0.179E-03 0.3273737793 0.0109731005 2379.1073
97 -154.1805235018 0.177E-03 0.3272944591 0.0109724591 2409.3471
103 -154.1805709616 0.166E-03 0.3276187806 0.0109806446 2423.3177
104 -154.1805965436 0.166E-03 0.3277676566 0.0109850988 2446.2226
105 -154.1805993792 0.165E-03 0.3277918801 0.0109853332 2469.3305
107 -154.1806040938 0.159E-03 0.3277705276 0.0109870671 2470.9655
110 -154.1806086208 0.155E-03 0.3278564295 0.0109861306 2480.6290
113 -154.1806101643 0.152E-03 0.3278872518 0.0109859550 2497.3093
114 -154.1806092742 0.150E-03 0.3278816814 0.0109857250 2511.3289
115 -154.1806331647 0.145E-03 0.3280713021 0.0109882962 2522.2742
122 -154.1806757252 0.142E-03 0.3283290028 0.0109952798 2545.9871
123 -154.1806545039 0.142E-03 0.3282027814 0.0109920863 2570.0215
125 -154.1806192551 0.140E-03 0.3280285314 0.0109845578 2577.5911
127 -154.1806092006 0.138E-03 0.3279004574 0.0109846132 2611.4319
128 -154.1805974654 0.137E-03 0.3278322667 0.0109823884 2640.4654
136 -154.1805677293 0.130E-03 0.3275784026 0.0109789937 2648.8301
137 -154.1805776397 0.130E-03 0.3276445628 0.0109803290 2665.5832
138 -154.1806000456 0.131E-03 0.3277939781 0.0109837569 2682.6181
142 -154.1806380186 0.127E-03 0.3280371374 0.0109895607 2724.8342
148 -154.1806197792 0.124E-03 0.3278357585 0.0109887328 2739.1174
149 -154.1805972650 0.121E-03 0.3276732377 0.0109859397 2757.9471
151 -154.1805710692 0.122E-03 0.3274601294 0.0109828246 2765.0371
153 -154.1805828242 0.120E-03 0.3275543032 0.0109840011 2773.7401
155 -154.1805641680 0.120E-03 0.3274450890 0.0109806797 2803.2735
156 -154.1805596719 0.119E-03 0.3273990423 0.0109802551 2837.4867
161 -154.1805648494 0.114E-03 0.3274333586 0.0109811620 2853.3187
162 -154.1805763916 0.113E-03 0.3275146000 0.0109828968 2877.0275
171 -154.1806083666 0.111E-03 0.3278039102 0.0109854412 2897.6949
172 -154.1806095990 0.110E-03 0.3278048508 0.0109858489 2902.5412
175 -154.1806041798 0.109E-03 0.3277896722 0.0109845145 2909.7644
========== ================= =========== =============== =============== =================
n_d = 8136452
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.441498 GB ] [ VIRT MEM : 16.369144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11625.126390 s ] [ CPU TIME: 788136.130967 s ] <<<<< ..
* Number of generators 7478367
.. >>>>> [ RES MEM : 8.441498 GB ] [ VIRT MEM : 16.369144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11625.143080 s ] [ CPU TIME: 788136.147555 s ] <<<<< ..
* Number of selectors 7478367
* Number of comb teeth 100
* pt2_n_tasks_max 412
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8921683456932786
Summary at N_det = 8136452
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.12284547
# PT2 -0.05775871 0.00010939
# rPT2 -0.05713115 0.00010820
#
# E+PT2 -154.18060418 0.00010939
# E+rPT2 -154.17997662 0.00010820
# ============ =============================
N_det = 8136452
N_states = 1
N_sop = 198319
* State 1
< S^2 > = 2.00000003824306
E = -154.122845467012
Variance = 0.327789672170964
PT norm = 0.104807034613569
PT2 = -5.775871281601664E-002
rPT2 = -5.713115481726810E-002
E+PT2 = -154.180604179828 +/- 1.093865373699185E-004
E+rPT2 = -154.179976621830 +/- 1.081980344906982E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.049028586556
Vee = 149.348367864310
Vecp = 0.000000000000000E+000
T = 154.127995648189
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0590 -154.19652962
-0.0614 -154.19101806
-0.0644 -154.19355843
-0.0684 -154.19275289
-0.0731 -154.19332053
-0.0809 -154.19441546
-0.1068 -154.19327262
=========== ===================
* Number of unique beta determinants 951752
* Number of unique alpha determinants 2142393
.. >>>>> [ RES MEM : 9.649364 GB ] [ VIRT MEM : 21.017822 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13227.015997 s ] [ CPU TIME: 899478.195595 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 16272929
* Number of threads for diagonalization 72
* Memory(Gb) 27.91029890626669
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1228454678 2.000000 0.655E-03
2 -154.1259018025 2.000000 0.513E-04
3 -154.1259391245 2.000000 0.410E-05
4 -154.1259452230 2.000000 0.176E-06
5 -154.1259457169 2.000000 0.257E-07
6 -154.1259457700 2.000000 0.218E-08
7 -154.1259457759 2.000000 0.208E-09
8 -154.1259457764 2.000000 0.197E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 25.296764 GB ] [ VIRT MEM : 41.028133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25950.534823 s ] [ CPU TIME: 1783136.891160 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.990093 GB ] [ VIRT MEM : 22.355267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25951.908322 s ] [ CPU TIME: 1783144.679010 s ] <<<<< ..
* Energy of state 1 -154.1259457763881
* S^2 of state 1 1.999999950112968
* Saved determinants 16272929
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.384392 GB ] [ VIRT MEM : 16.485512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26149.081762 s ] [ CPU TIME: 1785409.549867 s ] <<<<< ..
* Number of generators 15021826
.. >>>>> [ RES MEM : 9.384392 GB ] [ VIRT MEM : 16.485512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26149.115894 s ] [ CPU TIME: 1785411.967599 s ] <<<<< ..
* Number of selectors 15021826
* Number of comb teeth 100
* pt2_n_tasks_max 412
* PT2 Energy denominator -154.1259457763881
.. >>>>> [ RES MEM : 10.456383 GB ] [ VIRT MEM : 17.306629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26159.170218 s ] [ CPU TIME: 1785880.809643 s ] <<<<< ..
* Number of generators 15021826
.. >>>>> [ RES MEM : 10.456383 GB ] [ VIRT MEM : 17.306629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26159.201552 s ] [ CPU TIME: 1785880.840848 s ] <<<<< ..
* Number of selectors 15021826
* Number of comb teeth 100
* pt2_n_tasks_max 412
* Number of tasks 15384283
* Number of fragmented tasks 9091
* Number of threads for PT2 72
* Memory (Gb) 10.62452184788883
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1819896848 0.134E-02 0.3207939210 0.0105368164 662.0280
4 -154.1811810766 0.120E-02 0.3150749691 0.0104202667 848.5111
5 -154.1813404027 0.908E-03 0.3154340978 0.0104757643 970.5625
6 -154.1816149834 0.771E-03 0.3170983466 0.0105355714 1116.6760
7 -154.1813543603 0.701E-03 0.3162212262 0.0104676461 1225.3196
8 -154.1813484976 0.568E-03 0.3164995865 0.0104545890 1348.3015
9 -154.1815037583 0.524E-03 0.3172559465 0.0104906837 1456.5746
10 -154.1814040823 0.480E-03 0.3160076913 0.0104910864 1494.6735
11 -154.1812630965 0.456E-03 0.3157531772 0.0104486767 1507.6064
12 -154.1812356838 0.419E-03 0.3160806219 0.0104297172 1586.2088
13 -154.1810967484 0.410E-03 0.3150867362 0.0104091212 1623.0935
14 -154.1809523508 0.406E-03 0.3142802956 0.0103817880 1726.2241
15 -154.1808972751 0.399E-03 0.3133487169 0.0103957813 1796.1920
18 -154.1811749615 0.433E-03 0.3150408863 0.0104401515 1879.7780
19 -154.1811159169 0.413E-03 0.3149568868 0.0104239082 1980.8810
20 -154.1811272982 0.391E-03 0.3149319452 0.0104332531 2113.2272
22 -154.1811401158 0.358E-03 0.3145373256 0.0104479958 2136.9911
23 -154.1809919180 0.342E-03 0.3137061789 0.0104246513 2140.4654
24 -154.1809955146 0.327E-03 0.3137377370 0.0104225184 2198.5671
25 -154.1811350472 0.344E-03 0.3146247797 0.0104463777 2249.9153
26 -154.1812052070 0.345E-03 0.3150850477 0.0104575765 2258.7181
27 -154.1811321997 0.340E-03 0.3145117135 0.0104468959 2370.4772
28 -154.1810271336 0.345E-03 0.3136713343 0.0104349699 2422.4130
29 -154.1809308257 0.336E-03 0.3130781335 0.0104186477 2502.8216
30 -154.1810057389 0.333E-03 0.3136041054 0.0104309262 2574.3023
32 -154.1809667396 0.312E-03 0.3136211162 0.0104183668 2662.0780
34 -154.1808914640 0.302E-03 0.3133542348 0.0104020802 2761.2210
35 -154.1808537771 0.293E-03 0.3131345681 0.0103938364 2767.0578
36 -154.1810215212 0.331E-03 0.3142561218 0.0104198281 2832.1480
39 -154.1811124099 0.314E-03 0.3152508194 0.0104256110 2898.0079
40 -154.1811192623 0.303E-03 0.3153661151 0.0104269565 2910.3588
41 -154.1810817903 0.298E-03 0.3152182585 0.0104172413 2964.3790
42 -154.1811104140 0.292E-03 0.3153441309 0.0104221857 3049.9962
43 -154.1811005015 0.285E-03 0.3152136708 0.0104217472 3078.4259
44 -154.1811178725 0.274E-03 0.3154251255 0.0104217743 3108.6282
45 -154.1811312100 0.268E-03 0.3154332240 0.0104252296 3183.3681
47 -154.1812421152 0.266E-03 0.3162177733 0.0104433687 3251.2650
48 -154.1812492051 0.261E-03 0.3162725691 0.0104440639 3260.7261
51 -154.1812572474 0.248E-03 0.3164715397 0.0104415348 3304.7181
52 -154.1812567280 0.244E-03 0.3165338333 0.0104385093 3318.6248
53 -154.1812807704 0.235E-03 0.3167986514 0.0104386731 3387.3630
54 -154.1812024086 0.243E-03 0.3162468654 0.0104276131 3422.4257
60 -154.1812068810 0.229E-03 0.3161793229 0.0104291957 3474.4085
61 -154.1812656525 0.225E-03 0.3165092305 0.0104398800 3483.4600
62 -154.1812558935 0.222E-03 0.3164516495 0.0104381272 3508.4453
63 -154.1812665556 0.219E-03 0.3164579258 0.0104409466 3532.6975
65 -154.1812522180 0.210E-03 0.3162010103 0.0104430984 3537.2210
67 -154.1812495959 0.204E-03 0.3162940814 0.0104409951 3551.9870
68 -154.1812394142 0.201E-03 0.3163249646 0.0104369462 3633.2421
71 -154.1811785517 0.198E-03 0.3158406439 0.0104302616 3636.0540
73 -154.1811990129 0.193E-03 0.3160642389 0.0104310669 3689.3424
74 -154.1812048192 0.191E-03 0.3160607161 0.0104327897 3694.2615
77 -154.1811718832 0.185E-03 0.3157839107 0.0104297527 3727.2801
78 -154.1811960679 0.185E-03 0.3159513724 0.0104337509 3763.0813
80 -154.1811937443 0.183E-03 0.3158024014 0.0104376892 3854.1441
85 -154.1811831631 0.172E-03 0.3159380101 0.0104288327 3868.8602
87 -154.1812167768 0.171E-03 0.3161209908 0.0104353459 3899.8685
89 -154.1812177160 0.164E-03 0.3161455849 0.0104353895 3908.9766
90 -154.1812307779 0.163E-03 0.3162271878 0.0104373504 3920.2490
91 -154.1812345903 0.161E-03 0.3162745957 0.0104371007 3926.1010
92 -154.1812219428 0.160E-03 0.3161849448 0.0104352473 3944.9639
93 -154.1812088806 0.159E-03 0.3161152772 0.0104326961 3971.9210
95 -154.1811658208 0.151E-03 0.3158763750 0.0104248069 3995.1365
96 -154.1811391713 0.152E-03 0.3156953767 0.0104206899 4021.0890
97 -154.1811332470 0.151E-03 0.3156313811 0.0104203953 4035.5442
100 -154.1811483218 0.147E-03 0.3157354164 0.0104231813 4039.5799
101 -154.1811339883 0.146E-03 0.3156718362 0.0104204043 4064.9467
103 -154.1811204016 0.140E-03 0.3156219682 0.0104178386 4076.8708
104 -154.1811181061 0.139E-03 0.3156501894 0.0104162287 4107.1308
105 -154.1811168281 0.138E-03 0.3156223794 0.0104165168 4119.6295
107 -154.1811276548 0.138E-03 0.3156810890 0.0104189200 4148.3583
109 -154.1811157778 0.133E-03 0.3155611358 0.0104186732 4163.7102
113 -154.1811269222 0.131E-03 0.3155745036 0.0104219492 4201.5456
114 -154.1811266610 0.130E-03 0.3155583736 0.0104221532 4203.1143
115 -154.1811251074 0.129E-03 0.3155876997 0.0104208032 4236.5124
120 -154.1811482701 0.123E-03 0.3158366397 0.0104219968 4274.9825
123 -154.1811440734 0.121E-03 0.3158544666 0.0104206980 4301.3790
124 -154.1811611798 0.122E-03 0.3160033045 0.0104224409 4337.2854
126 -154.1811322139 0.121E-03 0.3157791049 0.0104185142 4402.7928
131 -154.1811001881 0.120E-03 0.3155273213 0.0104148290 4437.9029
135 -154.1810943398 0.119E-03 0.3153620683 0.0104171170 4458.1724
137 -154.1810907711 0.117E-03 0.3152815813 0.0104178856 4469.1292
138 -154.1810732060 0.118E-03 0.3151522583 0.0104154420 4520.2264
139 -154.1810703954 0.117E-03 0.3151338875 0.0104150471 4524.0364
142 -154.1810498587 0.118E-03 0.3149562133 0.0104128368 4536.4026
144 -154.1810642701 0.118E-03 0.3150687336 0.0104144678 4540.1980
146 -154.1810679203 0.116E-03 0.3151249129 0.0104143882 4571.9379
147 -154.1810682007 0.115E-03 0.3151482629 0.0104138924 4586.5895
148 -154.1810759604 0.115E-03 0.3151925471 0.0104153933 4616.0923
149 -154.1810737430 0.114E-03 0.3151337548 0.0104163450 4652.8494
152 -154.1810584609 0.114E-03 0.3150560168 0.0104129561 4674.2045
153 -154.1810442197 0.114E-03 0.3149502970 0.0104107887 4716.3539
155 -154.1810223144 0.114E-03 0.3147863757 0.0104078270 4724.0810
156 -154.1810258198 0.113E-03 0.3148149709 0.0104082647 4726.9606
158 -154.1810264757 0.112E-03 0.3148158506 0.0104084727 4764.6294
162 -154.1810456375 0.109E-03 0.3149184256 0.0104115616 4785.0519
163 -154.1810469706 0.109E-03 0.3149363274 0.0104114621 4825.2184
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.472763 GB ] [ VIRT MEM : 21.241722 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31034.010686 s ] [ CPU TIME: 2121924.923004 s ] <<<<< ..
* Number of generators 15021826
.. >>>>> [ RES MEM : 13.472763 GB ] [ VIRT MEM : 21.241722 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31034.043091 s ] [ CPU TIME: 2121924.955274 s ] <<<<< ..
* Number of selectors 15021826
* Number of comb teeth 100
* pt2_n_tasks_max 412
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 16272929
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.12594578
# PT2 -0.05507910 0.00010834
# rPT2 -0.05451168 0.00010722
#
# E+PT2 -154.18102488 0.00010834
# E+rPT2 -154.18045745 0.00010722
# ============ =============================
N_det = 16272929
N_states = 1
N_sop = 346922
* State 1
< S^2 > = 1.99999995011297
E = -154.125945776388
Variance = 0.314737065351367
PT norm = 0.102025346401077
PT2 = -5.507909986276485E-002
rPT2 = -5.451167846333917E-002
E+PT2 = -154.181024876251 +/- 1.083369159002036E-004
E+rPT2 = -154.180457454851 +/- 1.072208358520053E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.053693621507
Vee = 149.341987322903
Vecp = 0.000000000000000E+000
T = 154.135940915171
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0571 -154.19046366
-0.0590 -154.19273937
-0.0614 -154.19131039
-0.0644 -154.19284404
-0.0684 -154.19251933
-0.0731 -154.19304608
-0.0809 -154.19406033
=========== ===================
Wall time: 8:37:48
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