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CBD/CBD_CIPSI/autoisomerization/D4h/Pop/CBD_D4h_CASPT2.nofci.out
2487 5ecada33f8 CIPSI output files
2021-04-14 11:41:05 +02:00

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Date: 27/02/2021 06:58:42
===============
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_CASPT2
Task server running : tcp://172.28.1.62:41279
* mo_num 80
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.930176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.028961 s ] [ CPU TIME: 1.878469 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.930176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.030606 s ] [ CPU TIME: 1.977562 s ] <<<<< ..
* N_int 2
MO map initialized: 5250420
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019444 GB ] [ VIRT MEM : 4.930176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.050124 s ] [ CPU TIME: 3.146868 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019444 GB ] [ VIRT MEM : 4.930176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051234 s ] [ CPU TIME: 3.214193 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019650 GB ] [ VIRT MEM : 4.930176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.057976 s ] [ CPU TIME: 3.618480 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019691 GB ] [ VIRT MEM : 4.930176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060636 s ] [ CPU TIME: 3.781749 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.930176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.063711 s ] [ CPU TIME: 3.964774 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 4.930176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.067269 s ] [ CPU TIME: 4.182211 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.930176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.070823 s ] [ CPU TIME: 4.411318 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.930176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.071484 s ] [ CPU TIME: 4.454669 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021366 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.132934 s ] [ CPU TIME: 7.473797 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021500 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.135709 s ] [ CPU TIME: 7.660397 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021523 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.141921 s ] [ CPU TIME: 8.076309 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021526 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.156057 s ] [ CPU TIME: 9.021892 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 1.024832 0.000000 0.000000
C 6.000000 0.000000 -1.024832 0.000000
C 6.000000 -1.024832 0.000000 0.000000
C 6.000000 0.000000 1.024832 0.000000
H 1.000000 2.100528 0.000000 0.000000
H 1.000000 0.000000 -2.100528 0.000000
H 1.000000 -2.100528 0.000000 0.000000
H 1.000000 0.000000 2.100528 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 35.7465801239014 MB
Number of AO integrals : 3212427
cpu time : 90.0345900000000 s
wall time : 1.54982209205627 s ( x 58.0935001904275 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.073017 GB ] [ VIRT MEM : 5.165722 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.643713 s ] [ CPU TIME: 94.784169 s ] <<<<< ..
Buffers : 17.57608 MB / core
2.380952 % in 3.20518803596497 s 58.7155075073242 MB
Molecular integrals provided:
Size of MO map 57.5962181091309 MB
Number of MO integrals: 2991073
cpu time : 242.885186000000 s
wall time : 3.59807705879211 s ( x 67.5041645943896 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.723064 GB ] [ VIRT MEM : 5.898556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.221034 s ] [ CPU TIME: 337.489068 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.723064 GB ] [ VIRT MEM : 5.898556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.221960 s ] [ CPU TIME: 337.555178 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.724037 GB ] [ VIRT MEM : 5.898556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.239799 s ] [ CPU TIME: 338.819931 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.724037 GB ] [ VIRT MEM : 5.898556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.240372 s ] [ CPU TIME: 338.861200 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.727058 GB ] [ VIRT MEM : 5.901543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.290193 s ] [ CPU TIME: 342.393692 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.727131 GB ] [ VIRT MEM : 5.901543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.553399 s ] [ CPU TIME: 355.051684 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.727131 GB ] [ VIRT MEM : 5.901543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.554052 s ] [ CPU TIME: 355.096870 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.727367 GB ] [ VIRT MEM : 5.904530 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.555158 s ] [ CPU TIME: 355.170266 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.736404 GB ] [ VIRT MEM : 5.916260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.557032 s ] [ CPU TIME: 355.300667 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.736404 GB ] [ VIRT MEM : 5.916260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.557649 s ] [ CPU TIME: 355.343634 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.736404 GB ] [ VIRT MEM : 5.916260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.568326 s ] [ CPU TIME: 356.079073 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.736404 GB ] [ VIRT MEM : 5.916260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.568939 s ] [ CPU TIME: 356.121647 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.100708 GB ] [ VIRT MEM : 7.795086 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.809261 s ] [ CPU TIME: 373.261575 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.100708 GB ] [ VIRT MEM : 7.795086 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.824810 s ] [ CPU TIME: 374.363447 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.103149 GB ] [ VIRT MEM : 7.861305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.839752 s ] [ CPU TIME: 375.142691 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.103149 GB ] [ VIRT MEM : 7.861305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.840520 s ] [ CPU TIME: 375.195888 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.103149 GB ] [ VIRT MEM : 7.861305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.843605 s ] [ CPU TIME: 375.411441 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.103149 GB ] [ VIRT MEM : 7.861305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.852682 s ] [ CPU TIME: 376.045117 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.103317 GB ] [ VIRT MEM : 7.861305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.857233 s ] [ CPU TIME: 376.362497 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.103317 GB ] [ VIRT MEM : 7.861305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.857902 s ] [ CPU TIME: 376.409243 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.103317 GB ] [ VIRT MEM : 7.861305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.858570 s ] [ CPU TIME: 376.455837 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.103317 GB ] [ VIRT MEM : 7.861305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.859852 s ] [ CPU TIME: 376.545055 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.103317 GB ] [ VIRT MEM : 7.861305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.860127 s ] [ CPU TIME: 376.564834 s ] <<<<< ..
* Nuclear repulsion energy 98.86834616073720
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.103317 GB ] [ VIRT MEM : 7.861305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.860821 s ] [ CPU TIME: 376.612697 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.108444 GB ] [ VIRT MEM : 7.864292 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.868883 s ] [ CPU TIME: 377.174747 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.108444 GB ] [ VIRT MEM : 7.864292 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.869536 s ] [ CPU TIME: 377.220370 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1
.. >>>>> [ RES MEM : 1.109062 GB ] [ VIRT MEM : 7.867279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.870601 s ] [ CPU TIME: 377.279986 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.109062 GB ] [ VIRT MEM : 7.867279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.871313 s ] [ CPU TIME: 377.330651 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.109303 GB ] [ VIRT MEM : 7.867279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.874309 s ] [ CPU TIME: 377.540600 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.109943 GB ] [ VIRT MEM : 7.867279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.875064 s ] [ CPU TIME: 377.585873 s ] <<<<< ..
* Energy of state 1 -153.5912225979623
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.110065 GB ] [ VIRT MEM : 7.873531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.037670 s ] [ CPU TIME: 389.091768 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.110065 GB ] [ VIRT MEM : 7.873531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.038385 s ] [ CPU TIME: 389.143382 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.110065 GB ] [ VIRT MEM : 7.873531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.039156 s ] [ CPU TIME: 389.198224 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.110065 GB ] [ VIRT MEM : 7.873531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.039449 s ] [ CPU TIME: 389.219639 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.110065 GB ] [ VIRT MEM : 7.873531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.039742 s ] [ CPU TIME: 389.240348 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.5912225979623
* 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 : 1.112370 GB ] [ VIRT MEM : 7.884258 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.083233 s ] [ CPU TIME: 391.578007 s ] <<<<< ..
n_d = 4
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.113098 GB ] [ VIRT MEM : 7.884258 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.345472 s ] [ CPU TIME: 403.758360 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.113834 GB ] [ VIRT MEM : 7.884258 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.350518 s ] [ CPU TIME: 404.113741 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 10
* Number of unique beta determinants 6
* Number of unique alpha determinants 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.113876 GB ] [ VIRT MEM : 7.884266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.427889 s ] [ CPU TIME: 409.581912 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2120363383163690E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.59122260
# PT2 -0.80321519 0.00000000
# rPT2 -0.33335437 0.00000000
#
# E+PT2 -154.39443779 0.00000000
# E+rPT2 -153.92457697 0.00000000
# ============ =============================
N_det = 10
N_states = 1
N_sop = 5
* State 1
< S^2 > = 0.000000000000000E+000
E = -153.591222597962
Variance = 1.62730932940738
PT norm = 1.18722091329902
PT2 = -0.803215193392271
rPT2 = -0.333354372776192
E+PT2 = -154.394437791355 +/- 0.000000000000000E+000
E+rPT2 = -153.924576970739 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.113876 GB ] [ VIRT MEM : 7.884266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.428802 s ] [ CPU TIME: 409.647558 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 = 98.8683461607372
Ven = -555.758816350537
Vee = 149.599007710726
Vecp = 0.000000000000000E+000
T = 153.700239881112
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.114510 GB ] [ VIRT MEM : 7.884266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.515921 s ] [ CPU TIME: 415.808936 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.114510 GB ] [ VIRT MEM : 7.884266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.518882 s ] [ CPU TIME: 416.012607 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.114510 GB ] [ VIRT MEM : 7.884266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.521692 s ] [ CPU TIME: 416.201568 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.114746 GB ] [ VIRT MEM : 7.884266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.543912 s ] [ CPU TIME: 417.738258 s ] <<<<< ..
* Energy of state 1 -153.6898708191933
* S^2 of state 1 0.5864093285939467E-17
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 6
* Number of unique alpha determinants 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.114918 GB ] [ VIRT MEM : 7.884266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.836836 s ] [ CPU TIME: 438.426900 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.114918 GB ] [ VIRT MEM : 7.884266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.837118 s ] [ CPU TIME: 438.447596 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6898708191933
.. >>>>> [ RES MEM : 1.118439 GB ] [ VIRT MEM : 7.887253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.843559 s ] [ CPU TIME: 438.903208 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.118439 GB ] [ VIRT MEM : 7.887253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.843839 s ] [ CPU TIME: 438.923611 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 10
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3578367456793785E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -154.2780744629 0.00 1.5024640546 0.2647914679 0.1787
========== ================= =========== =============== =============== =================
n_d = 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.121605 GB ] [ VIRT MEM : 7.889523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.043387 s ] [ CPU TIME: 452.124578 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.121605 GB ] [ VIRT MEM : 7.889523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.043658 s ] [ CPU TIME: 452.144170 s ] <<<<< ..
* Number of selectors 10
* 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 0.1647429834684561
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.68987082
# PT2 -0.58820364 0.00000000
# rPT2 -0.46505978 0.00000000
#
# E+PT2 -154.27807446 0.00000000
# E+rPT2 -154.15493060 0.00000000
# ============ =============================
N_det = 10
N_states = 1
N_sop = 5
* State 1
< S^2 > = 5.864093285939467E-018
E = -153.689870819193
Variance = 1.50246405461713
PT norm = 0.514578922869602
PT2 = -0.588203643699560
rPT2 = -0.465059781510090
E+PT2 = -154.278074462893 +/- 0.000000000000000E+000
E+rPT2 = -154.154930600703 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.836935917720
Vee = 149.509065041097
Vecp = 0.000000000000000E+000
T = 153.769653896693
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3334 -153.34153797
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.121632 GB ] [ VIRT MEM : 7.889523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.141847 s ] [ CPU TIME: 459.008791 s ] <<<<< ..
* Energy of state 1 -153.7112577055513
* S^2 of state 1 -0.1571212502878476E-18
* Saved determinants 25
--------------------------------------------------------------------------------
* Number of unique beta determinants 15
* Number of unique alpha determinants 15
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.121807 GB ] [ VIRT MEM : 7.889523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.254151 s ] [ CPU TIME: 466.782996 s ] <<<<< ..
* Number of generators 25
.. >>>>> [ RES MEM : 1.121807 GB ] [ VIRT MEM : 7.889523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.254426 s ] [ CPU TIME: 466.803155 s ] <<<<< ..
* Number of selectors 25
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7112577055513
.. >>>>> [ RES MEM : 1.121807 GB ] [ VIRT MEM : 7.889523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.258056 s ] [ CPU TIME: 467.059599 s ] <<<<< ..
* Number of generators 25
.. >>>>> [ RES MEM : 1.121807 GB ] [ VIRT MEM : 7.889523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.258328 s ] [ CPU TIME: 467.079196 s ] <<<<< ..
* Number of selectors 25
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 25
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3740823827683926E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
24 -154.2565431221 0.00 1.4471655472 0.2337054083 0.2828
========== ================= =========== =============== =============== =================
n_d = 25
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.122074 GB ] [ VIRT MEM : 7.889523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.559978 s ] [ CPU TIME: 483.329303 s ] <<<<< ..
* Number of generators 25
.. >>>>> [ RES MEM : 1.122074 GB ] [ VIRT MEM : 7.889523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.560250 s ] [ CPU TIME: 483.348430 s ] <<<<< ..
* Number of selectors 25
* 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 0.2037701843923651
Summary at N_det = 25
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.71125771
# PT2 -0.54528542 0.00000000
# rPT2 -0.44198997 0.00000000
#
# E+PT2 -154.25654312 0.00000000
# E+rPT2 -154.15324768 0.00000000
# ============ =============================
N_det = 25
N_states = 1
N_sop = 15
* State 1
< S^2 > = -1.571212502878476E-019
E = -153.711257705551
Variance = 1.44716554720158
PT norm = 0.483430872314661
PT2 = -0.545285416552020
rPT2 = -0.441989970118026
E+PT2 = -154.256543122103 +/- 0.000000000000000E+000
E+rPT2 = -154.153247675669 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.877686920320
Vee = 149.480351632776
Vecp = 0.000000000000000E+000
T = 153.817731421255
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4651 -154.12100485
-0.3334 -153.30833663
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.124043 GB ] [ VIRT MEM : 8.036224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.623232 s ] [ CPU TIME: 487.549169 s ] <<<<< ..
* Energy of state 1 -153.7236973542396
* S^2 of state 1 -0.6071756860552303E-17
* Saved determinants 52
--------------------------------------------------------------------------------
* Number of unique beta determinants 29
* Number of unique alpha determinants 29
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.124069 GB ] [ VIRT MEM : 8.036224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.670013 s ] [ CPU TIME: 490.760455 s ] <<<<< ..
* Number of generators 52
.. >>>>> [ RES MEM : 1.124069 GB ] [ VIRT MEM : 8.036224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.670295 s ] [ CPU TIME: 490.780772 s ] <<<<< ..
* Number of selectors 52
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7236973542396
.. >>>>> [ RES MEM : 1.124069 GB ] [ VIRT MEM : 8.036224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.674205 s ] [ CPU TIME: 491.053323 s ] <<<<< ..
* Number of generators 52
.. >>>>> [ RES MEM : 1.124069 GB ] [ VIRT MEM : 8.036224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.674507 s ] [ CPU TIME: 491.073674 s ] <<<<< ..
* Number of selectors 52
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 52
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4033245295286179E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
51 -154.2478688792 0.00 1.4181029355 0.2191699833 0.2714
========== ================= =========== =============== =============== =================
n_d = 52
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.124264 GB ] [ VIRT MEM : 8.036224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.962631 s ] [ CPU TIME: 509.229210 s ] <<<<< ..
* Number of generators 52
.. >>>>> [ RES MEM : 1.124264 GB ] [ VIRT MEM : 8.036224 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.962975 s ] [ CPU TIME: 509.254096 s ] <<<<< ..
* Number of selectors 52
* 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 0.2260205928522826
Summary at N_det = 52
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.72369735
# PT2 -0.52417152 0.00000000
# rPT2 -0.42994130 0.00000000
#
# E+PT2 -154.24786888 0.00000000
# E+rPT2 -154.15363865 0.00000000
# ============ =============================
N_det = 52
N_states = 1
N_sop = 22
* State 1
< S^2 > = -6.071756860552303E-018
E = -153.723697354240
Variance = 1.41810293547660
PT norm = 0.468155939129851
PT2 = -0.524171524934951
rPT2 = -0.429941297847450
E+PT2 = -154.247868879175 +/- 0.000000000000000E+000
E+rPT2 = -154.153638652087 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.885461645248
Vee = 149.462871853891
Vecp = 0.000000000000000E+000
T = 153.830546276381
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4420 -154.16759014
-0.4651 -154.13539927
-0.3334 -153.29648706
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.125439 GB ] [ VIRT MEM : 8.044289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.002935 s ] [ CPU TIME: 512.032125 s ] <<<<< ..
* Energy of state 1 -153.7406929786238
* S^2 of state 1 0.3965910655206456E-17
* Saved determinants 105
--------------------------------------------------------------------------------
* Number of unique beta determinants 51
* Number of unique alpha determinants 51
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.125595 GB ] [ VIRT MEM : 8.044289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.260410 s ] [ CPU TIME: 528.582829 s ] <<<<< ..
* Number of generators 105
.. >>>>> [ RES MEM : 1.125595 GB ] [ VIRT MEM : 8.044289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.260663 s ] [ CPU TIME: 528.601183 s ] <<<<< ..
* Number of selectors 105
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7406929786238
.. >>>>> [ RES MEM : 1.125595 GB ] [ VIRT MEM : 8.044289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.264408 s ] [ CPU TIME: 528.865883 s ] <<<<< ..
* Number of generators 105
.. >>>>> [ RES MEM : 1.125595 GB ] [ VIRT MEM : 8.044289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.264660 s ] [ CPU TIME: 528.884011 s ] <<<<< ..
* Number of selectors 105
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 105
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4607257805764675E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
102 -154.2388589492 0.00 1.3824824972 0.2015561515 0.4895
========== ================= =========== =============== =============== =================
n_d = 105
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.125595 GB ] [ VIRT MEM : 8.044289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.791917 s ] [ CPU TIME: 564.467394 s ] <<<<< ..
* Number of generators 105
.. >>>>> [ RES MEM : 1.125595 GB ] [ VIRT MEM : 8.044289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.792167 s ] [ CPU TIME: 564.486984 s ] <<<<< ..
* Number of selectors 105
* 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 0.2558538145915503
Summary at N_det = 105
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.74069298
# PT2 -0.49816597 0.00000000
# rPT2 -0.41460066 0.00000000
#
# E+PT2 -154.23885895 0.00000000
# E+rPT2 -154.15529364 0.00000000
# ============ =============================
N_det = 105
N_states = 1
N_sop = 35
* State 1
< S^2 > = 3.965910655206456E-018
E = -153.740692978624
Variance = 1.38248249716914
PT norm = 0.448950054551601
PT2 = -0.498165970618453
rPT2 = -0.414600657658872
E+PT2 = -154.238858949242 +/- 0.000000000000000E+000
E+rPT2 = -154.155293636283 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.892996757423
Vee = 149.436772651914
Vecp = 0.000000000000000E+000
T = 153.847184966147
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4299 -154.20002173
-0.4420 -154.18672989
-0.4651 -154.15590772
-0.3334 -153.31572000
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.144947 GB ] [ VIRT MEM : 8.067841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.021210 s ] [ CPU TIME: 580.549993 s ] <<<<< ..
* Energy of state 1 -153.7640246065693
* S^2 of state 1 -0.6999314072851843E-17
* Saved determinants 215
--------------------------------------------------------------------------------
* Number of unique beta determinants 100
* Number of unique alpha determinants 100
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.145149 GB ] [ VIRT MEM : 8.067841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.111562 s ] [ CPU TIME: 586.786891 s ] <<<<< ..
* Number of generators 214
.. >>>>> [ RES MEM : 1.145149 GB ] [ VIRT MEM : 8.067841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.111886 s ] [ CPU TIME: 586.810756 s ] <<<<< ..
* Number of selectors 214
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7640246065693
.. >>>>> [ RES MEM : 1.145149 GB ] [ VIRT MEM : 8.067841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.115880 s ] [ CPU TIME: 587.092656 s ] <<<<< ..
* Number of generators 214
.. >>>>> [ RES MEM : 1.145149 GB ] [ VIRT MEM : 8.067841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.116154 s ] [ CPU TIME: 587.112621 s ] <<<<< ..
* Number of selectors 214
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 214
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5798577442765236E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
208 -154.2269194612 0.00 1.3292259701 0.1789455802 0.7872
========== ================= =========== =============== =============== =================
n_d = 215
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.145920 GB ] [ VIRT MEM : 8.067841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.921120 s ] [ CPU TIME: 641.802485 s ] <<<<< ..
* Number of generators 214
.. >>>>> [ RES MEM : 1.145920 GB ] [ VIRT MEM : 8.067841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.921399 s ] [ CPU TIME: 641.823341 s ] <<<<< ..
* Number of selectors 214
* 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 0.2970026333458760
Summary at N_det = 215
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.76402461
# PT2 -0.46289485 0.00000000
# rPT2 -0.39263462 0.00000000
#
# E+PT2 -154.22691946 0.00000000
# E+rPT2 -154.15665923 0.00000000
# ============ =============================
N_det = 215
N_states = 1
N_sop = 64
* State 1
< S^2 > = -6.999314072851843E-018
E = -153.764024606569
Variance = 1.32922597008301
PT norm = 0.423019597841385
PT2 = -0.462894854651994
rPT2 = -0.392634624059579
E+PT2 = -154.226919461221 +/- 0.000000000000000E+000
E+rPT2 = -154.156659230629 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.889584074316
Vee = 149.394333962360
Vecp = 0.000000000000000E+000
T = 153.862879344649
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4146 -154.18106872
-0.4299 -154.18805221
-0.4420 -154.18535552
-0.4651 -154.16780744
-0.3334 -153.40630590
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.251324 GB ] [ VIRT MEM : 8.174446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.104020 s ] [ CPU TIME: 654.769123 s ] <<<<< ..
* Energy of state 1 -153.7918359961587
* S^2 of state 1 -0.3744135241490021E-17
* Saved determinants 432
--------------------------------------------------------------------------------
* Number of unique beta determinants 187
* Number of unique alpha determinants 187
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.251324 GB ] [ VIRT MEM : 8.174446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.232614 s ] [ CPU TIME: 663.647949 s ] <<<<< ..
* Number of generators 428
.. >>>>> [ RES MEM : 1.251324 GB ] [ VIRT MEM : 8.174446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.232900 s ] [ CPU TIME: 663.669083 s ] <<<<< ..
* Number of selectors 428
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7918359961587
.. >>>>> [ RES MEM : 1.251324 GB ] [ VIRT MEM : 8.174446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.237444 s ] [ CPU TIME: 663.990389 s ] <<<<< ..
* Number of generators 428
.. >>>>> [ RES MEM : 1.251324 GB ] [ VIRT MEM : 8.174446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.237744 s ] [ CPU TIME: 664.011879 s ] <<<<< ..
* Number of selectors 428
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 428
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8148698359727860E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
301 -154.2142380212 0.332E-02 1.2605950523 0.1562464444 1.0001
421 -154.2162855198 0.00 1.2628844434 0.1573138536 1.2646
========== ================= =========== =============== =============== =================
n_d = 432
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.250797 GB ] [ VIRT MEM : 8.173046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.522549 s ] [ CPU TIME: 751.478473 s ] <<<<< ..
* Number of generators 428
.. >>>>> [ RES MEM : 1.250797 GB ] [ VIRT MEM : 8.173046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.522834 s ] [ CPU TIME: 751.500044 s ] <<<<< ..
* Number of selectors 428
* 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 0.3456031114670929
Summary at N_det = 432
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.79183600
# PT2 -0.42444952 0.00000000
# rPT2 -0.36675403 0.00000000
#
# E+PT2 -154.21628552 0.00000000
# E+rPT2 -154.15859003 0.00000000
# ============ =============================
N_det = 432
N_states = 1
N_sop = 116
* State 1
< S^2 > = -3.744135241490021E-018
E = -153.791835996159
Variance = 1.26288444337522
PT norm = 0.396628104921121
PT2 = -0.424449523686687
rPT2 = -0.366754033369156
E+PT2 = -154.216285519845 +/- 0.000000000000000E+000
E+rPT2 = -154.158590029528 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.883458858243
Vee = 149.344224751341
Vecp = 0.000000000000000E+000
T = 153.879051950006
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3926 -154.18595139
-0.4146 -154.18387406
-0.4299 -154.18651851
-0.4420 -154.18539743
-0.4651 -154.17491520
-0.3334 -153.58106607
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.685467 GB ] [ VIRT MEM : 8.735683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.006706 s ] [ CPU TIME: 786.097254 s ] <<<<< ..
* Energy of state 1 -153.8355985493222
* S^2 of state 1 -0.5280358367022306E-17
* Saved determinants 868
--------------------------------------------------------------------------------
* Number of unique beta determinants 319
* Number of unique alpha determinants 319
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.685638 GB ] [ VIRT MEM : 8.735683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.105190 s ] [ CPU TIME: 792.649555 s ] <<<<< ..
* Number of generators 868
.. >>>>> [ RES MEM : 1.685638 GB ] [ VIRT MEM : 8.735683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.105496 s ] [ CPU TIME: 792.671368 s ] <<<<< ..
* Number of selectors 868
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8355985493222
.. >>>>> [ RES MEM : 1.685638 GB ] [ VIRT MEM : 8.735683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.110135 s ] [ CPU TIME: 793.000263 s ] <<<<< ..
* Number of generators 868
.. >>>>> [ RES MEM : 1.685638 GB ] [ VIRT MEM : 8.735683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.110417 s ] [ CPU TIME: 793.020991 s ] <<<<< ..
* Number of selectors 868
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 868
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1287087187170982E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
311 -154.1888857776 0.544E-02 1.1193424927 0.1227118305 1.0013
721 -154.1946571121 0.379E-02 1.1317698395 0.1252150148 2.0063
855 -154.1961499480 0.00 1.1367700490 0.1257778541 2.2797
========== ================= =========== =============== =============== =================
n_d = 868
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.686481 GB ] [ VIRT MEM : 8.735683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.408292 s ] [ CPU TIME: 949.614417 s ] <<<<< ..
* Number of generators 868
.. >>>>> [ RES MEM : 1.686481 GB ] [ VIRT MEM : 8.735683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.408592 s ] [ CPU TIME: 949.636573 s ] <<<<< ..
* Number of selectors 868
* 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 0.4257567925910245
Summary at N_det = 868
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.83559855
# PT2 -0.36055140 0.00000000
# rPT2 -0.32026869 0.00000000
#
# E+PT2 -154.19614995 0.00000000
# E+rPT2 -154.15586724 0.00000000
# ============ =============================
N_det = 868
N_states = 1
N_sop = 225
* State 1
< S^2 > = -5.280358367022306E-018
E = -153.835598549322
Variance = 1.13677004901386
PT norm = 0.354651736310086
PT2 = -0.360551398700194
rPT2 = -0.320268690130489
E+PT2 = -154.196149948022 +/- 0.000000000000000E+000
E+rPT2 = -154.155867239453 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.910480113756
Vee = 149.291300080581
Vecp = 0.000000000000000E+000
T = 153.915235323116
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3668 -154.13710811
-0.3926 -154.15106509
-0.4146 -154.15864495
-0.4299 -154.16427844
-0.4420 -154.16684794
-0.4651 -154.16466854
-0.3334 -153.83293753
=========== ===================
* Number of unique alpha determinants 510
* Number of unique beta determinants 510
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.687531 GB ] [ VIRT MEM : 8.735683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.468860 s ] [ CPU TIME: 953.879153 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.687531 GB ] [ VIRT MEM : 8.735683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.469769 s ] [ CPU TIME: 953.944219 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.687531 GB ] [ VIRT MEM : 8.735683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.470359 s ] [ CPU TIME: 953.986712 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.687531 GB ] [ VIRT MEM : 8.735683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.470657 s ] [ CPU TIME: 954.007887 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1741
* Number of threads for diagonalization 72
* Memory(Gb) 0.3940116614103317E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8356435847 0.000033 0.228E-01
2 -153.8833942933 0.000016 0.795E-02
3 -153.8856846594 0.000037 0.882E-03
4 -153.8868133465 0.000009 0.201E-03
5 -153.8870781035 0.000003 0.113E-04
6 -153.8870936651 0.000000 0.542E-06
7 -153.8870944668 0.000000 0.198E-07
8 -153.8870944994 0.000000 0.515E-09
9 -153.8870945002 0.000000 0.191E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.264683 GB ] [ VIRT MEM : 8.309864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.630511 s ] [ CPU TIME: 965.413069 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.264683 GB ] [ VIRT MEM : 8.309864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.630824 s ] [ CPU TIME: 965.435993 s ] <<<<< ..
* Energy of state 1 -153.8870945002162
* S^2 of state 1 0.6891694940066033E-10
* Saved determinants 1741
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.264820 GB ] [ VIRT MEM : 8.309864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.777876 s ] [ CPU TIME: 974.773180 s ] <<<<< ..
* Number of generators 1737
.. >>>>> [ RES MEM : 1.264820 GB ] [ VIRT MEM : 8.309864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.778163 s ] [ CPU TIME: 974.794563 s ] <<<<< ..
* Number of selectors 1737
* Number of comb teeth 62
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8870945002162
.. >>>>> [ RES MEM : 1.264576 GB ] [ VIRT MEM : 8.308655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.788441 s ] [ CPU TIME: 975.519274 s ] <<<<< ..
* Number of generators 1737
.. >>>>> [ RES MEM : 1.264576 GB ] [ VIRT MEM : 8.308655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.788740 s ] [ CPU TIME: 975.540610 s ] <<<<< ..
* Number of selectors 1737
* Number of comb teeth 62
* pt2_n_tasks_max 1
* Number of tasks 1737
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2232754226773977E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1787535670 0.575E-03 0.9952468121 0.0931822962 1.5145
========== ================= =========== =============== =============== =================
n_d = 1741
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.265396 GB ] [ VIRT MEM : 8.318680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.544919 s ] [ CPU TIME: 1096.788090 s ] <<<<< ..
* Number of generators 1737
.. >>>>> [ RES MEM : 1.265396 GB ] [ VIRT MEM : 8.318680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.545290 s ] [ CPU TIME: 1096.815587 s ] <<<<< ..
* Number of selectors 1737
* Number of comb teeth 62
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5200078442805793
Summary at N_det = 1741
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.88709450
# PT2 -0.29156660 0.00012965
# rPT2 -0.26671501 0.00011860
#
# E+PT2 -154.17866110 0.00012965
# E+rPT2 -154.15380951 0.00011860
# ============ =============================
N_det = 1741
N_states = 1
N_sop = 410
* State 1
< S^2 > = 6.891694940066033E-011
E = -153.887094500216
Variance = 0.994612003457429
PT norm = 0.305248396038469
PT2 = -0.291566602134663
rPT2 = -0.266715008895228
E+PT2 = -154.178661102351 +/- 1.296509862144231E-004
E+rPT2 = -154.153809509111 +/- 1.186002226876587E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.970189512627
Vee = 149.247632681232
Vecp = 0.000000000000000E+000
T = 153.967116170442
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3203 -154.14356133
-0.3668 -154.14097191
-0.3926 -154.14634213
-0.4146 -154.15074225
-0.4299 -154.15457401
-0.4420 -154.15688578
-0.4651 -154.15688199
=========== ===================
* Number of unique alpha determinants 889
* Number of unique beta determinants 889
.. >>>>> [ RES MEM : 1.266251 GB ] [ VIRT MEM : 8.318680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.594901 s ] [ CPU TIME: 1100.236316 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 3484
* Number of threads for diagonalization 72
* Memory(Gb) 0.7371313869953156E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8871268005 0.000021 0.210E-01
2 -153.9390417563 0.000009 0.362E-02
3 -153.9403582121 0.000005 0.376E-03
4 -153.9407936393 0.000001 0.851E-04
5 -153.9408950806 0.000000 0.613E-05
6 -153.9409028974 0.000000 0.206E-06
7 -153.9409032357 0.000000 0.633E-08
8 -153.9409032476 0.000000 0.195E-09
9 -153.9409032480 -0.000000 0.641E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.272007 GB ] [ VIRT MEM : 8.318680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.657235 s ] [ CPU TIME: 1104.530774 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.272007 GB ] [ VIRT MEM : 8.318680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.657597 s ] [ CPU TIME: 1104.555313 s ] <<<<< ..
* Energy of state 1 -153.9409032479658
* S^2 of state 1 -0.2198160294033241E-10
* Saved determinants 3484
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.272141 GB ] [ VIRT MEM : 8.318680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.505396 s ] [ CPU TIME: 1126.795328 s ] <<<<< ..
* Number of generators 3480
.. >>>>> [ RES MEM : 1.272141 GB ] [ VIRT MEM : 8.318680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.505670 s ] [ CPU TIME: 1126.815230 s ] <<<<< ..
* Number of selectors 3480
* Number of comb teeth 77
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9409032479658
.. >>>>> [ RES MEM : 1.272141 GB ] [ VIRT MEM : 8.318680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.513997 s ] [ CPU TIME: 1127.411207 s ] <<<<< ..
* Number of generators 3480
.. >>>>> [ RES MEM : 1.272141 GB ] [ VIRT MEM : 8.318680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.514277 s ] [ CPU TIME: 1127.432018 s ] <<<<< ..
* Number of selectors 3480
* Number of comb teeth 77
* pt2_n_tasks_max 1
* Number of tasks 3480
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4120541960000992E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1695517400 0.598E-03 0.8449960482 0.0670329664 2.8627
35 -154.1702683454 0.687E-04 0.8492317823 0.0671375680 3.8809
========== ================= =========== =============== =============== =================
n_d = 3484
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.297073 GB ] [ VIRT MEM : 8.332699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.644370 s ] [ CPU TIME: 1411.223734 s ] <<<<< ..
* Number of generators 3480
.. >>>>> [ RES MEM : 1.297073 GB ] [ VIRT MEM : 8.332699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.644666 s ] [ CPU TIME: 1411.245711 s ] <<<<< ..
* Number of selectors 3480
* 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 0.6146071894551358
Summary at N_det = 3484
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.94090325
# PT2 -0.22935852 0.00006251
# rPT2 -0.21492897 0.00005858
#
# E+PT2 -154.17026177 0.00006251
# E+rPT2 -154.15583221 0.00005858
# ============ =============================
N_det = 3484
N_states = 1
N_sop = 767
* State 1
< S^2 > = -2.198160294033241E-011
E = -153.940903247966
Variance = 0.849195450896136
PT norm = 0.259106877188020
PT2 = -0.229358518477617
rPT2 = -0.214928967006878
E+PT2 = -154.170261766443 +/- 6.251129576233331E-005
E+rPT2 = -154.155832214973 +/- 5.857854468906902E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.965123958143
Vee = 149.161882820370
Vecp = 0.000000000000000E+000
T = 153.993991729070
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2667 -154.16422710
-0.3203 -154.15502288
-0.3668 -154.15020767
-0.3926 -154.15156365
-0.4146 -154.15339811
-0.4299 -154.15538782
-0.4420 -154.15670896
=========== ===================
* Number of unique alpha determinants 1528
* Number of unique beta determinants 1528
.. >>>>> [ RES MEM : 1.297466 GB ] [ VIRT MEM : 8.332699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.808733 s ] [ CPU TIME: 1422.847422 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 6972
* Number of threads for diagonalization 72
* Memory(Gb) 0.1388481631875038E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9409175273 0.000008 0.179E-01
2 -153.9923322316 0.000004 0.211E-02
3 -153.9934952442 0.000005 0.242E-03
4 -153.9937659839 0.000005 0.224E-04
5 -153.9938057643 0.000000 0.243E-05
6 -153.9938091418 0.000000 0.143E-06
7 -153.9938093614 0.000000 0.562E-08
8 -153.9938093720 0.000000 0.210E-09
9 -153.9938093724 0.000000 0.915E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.303493 GB ] [ VIRT MEM : 8.337715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.917572 s ] [ CPU TIME: 1430.662852 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.300488 GB ] [ VIRT MEM : 8.333023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.918332 s ] [ CPU TIME: 1430.718326 s ] <<<<< ..
* Energy of state 1 -153.9938093724119
* S^2 of state 1 0.3164206988385740E-10
* Saved determinants 6972
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.300488 GB ] [ VIRT MEM : 8.333023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.110739 s ] [ CPU TIME: 1439.828413 s ] <<<<< ..
* Number of generators 6961
.. >>>>> [ RES MEM : 1.300488 GB ] [ VIRT MEM : 8.333023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.111050 s ] [ CPU TIME: 1439.851124 s ] <<<<< ..
* Number of selectors 6961
* Number of comb teeth 90
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9938093724119
.. >>>>> [ RES MEM : 1.299362 GB ] [ VIRT MEM : 8.332237 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.120436 s ] [ CPU TIME: 1440.505847 s ] <<<<< ..
* Number of generators 6961
.. >>>>> [ RES MEM : 1.299362 GB ] [ VIRT MEM : 8.332237 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.120752 s ] [ CPU TIME: 1440.528252 s ] <<<<< ..
* Number of selectors 6961
* Number of comb teeth 90
* pt2_n_tasks_max 1
* Number of tasks 6961
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7898213889449834E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1666888898 0.675E-03 0.6939532737 0.0466288987 5.7024
46 -154.1667041067 0.669E-04 0.6945197679 0.0466098484 6.7174
========== ================= =========== =============== =============== =================
n_d = 6972
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.308392 GB ] [ VIRT MEM : 8.332985 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.062950 s ] [ CPU TIME: 1920.022432 s ] <<<<< ..
* Number of generators 6961
.. >>>>> [ RES MEM : 1.308392 GB ] [ VIRT MEM : 8.332985 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.063253 s ] [ CPU TIME: 1920.045014 s ] <<<<< ..
* Number of selectors 6961
* Number of comb teeth 90
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7054610962213455
Summary at N_det = 6972
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.99380937
# PT2 -0.17289512 0.00006091
# rPT2 -0.16519522 0.00005820
#
# E+PT2 -154.16670449 0.00006091
# E+rPT2 -154.15900459 0.00005820
# ============ =============================
N_det = 6972
N_states = 1
N_sop = 1487
* State 1
< S^2 > = 3.164206988385740E-011
E = -153.993809372412
Variance = 0.694495241626096
PT norm = 0.215895669050413
PT2 = -0.172895120033236
rPT2 = -0.165195215757369
E+PT2 = -154.166704492445 +/- 6.091027240794827E-005
E+rPT2 = -154.159004588169 +/- 5.819762634328193E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.946732479589
Vee = 149.065084482531
Vecp = 0.000000000000000E+000
T = 154.019492463909
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2149 -154.16954192
-0.2667 -154.16723106
-0.3203 -154.16138479
-0.3668 -154.15707992
-0.3926 -154.15692531
-0.4146 -154.15750991
-0.4299 -154.15845738
=========== ===================
* Number of unique alpha determinants 2748
* Number of unique beta determinants 2748
.. >>>>> [ RES MEM : 1.298164 GB ] [ VIRT MEM : 8.321785 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.157304 s ] [ CPU TIME: 1926.658702 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 13945
* Number of threads for diagonalization 72
* Memory(Gb) 0.2673650160431862E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9938168191 0.000004 0.133E-01
2 -154.0365641934 0.000002 0.544E-03
3 -154.0373727056 0.000000 0.117E-03
4 -154.0374548198 0.000000 0.489E-05
5 -154.0374622533 0.000000 0.297E-06
6 -154.0374627427 0.000000 0.204E-07
7 -154.0374627800 0.000000 0.127E-08
8 -154.0374627828 0.000000 0.954E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.314922 GB ] [ VIRT MEM : 8.337399 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.381512 s ] [ CPU TIME: 1942.698294 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.309372 GB ] [ VIRT MEM : 8.328030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.382686 s ] [ CPU TIME: 1942.784155 s ] <<<<< ..
* Energy of state 1 -154.0374627827536
* S^2 of state 1 0.1054578772853155E-10
* Saved determinants 13945
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.303612 GB ] [ VIRT MEM : 8.321785 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.678913 s ] [ CPU TIME: 1956.131554 s ] <<<<< ..
* Number of generators 13902
.. >>>>> [ RES MEM : 1.303612 GB ] [ VIRT MEM : 8.321785 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.679231 s ] [ CPU TIME: 1956.154897 s ] <<<<< ..
* Number of selectors 13902
* Number of comb teeth 98
* pt2_n_tasks_max 2
* PT2 Energy denominator -154.0374627827536
.. >>>>> [ RES MEM : 1.304188 GB ] [ VIRT MEM : 8.325695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.690841 s ] [ CPU TIME: 1956.976063 s ] <<<<< ..
* Number of generators 13902
.. >>>>> [ RES MEM : 1.304188 GB ] [ VIRT MEM : 8.325695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.691147 s ] [ CPU TIME: 1956.998326 s ] <<<<< ..
* Number of selectors 13902
* Number of comb teeth 98
* pt2_n_tasks_max 2
* Number of tasks 14212
* Number of fragmented tasks 310
* Number of threads for PT2 72
* Memory (Gb) 0.1545388383418322
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1673609679 0.501E-03 0.5607877432 0.0326086782 5.4338
20 -154.1675551428 0.174E-03 0.5616026800 0.0326735533 6.4534
========== ================= =========== =============== =============== =================
n_d = 13945
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.389477 GB ] [ VIRT MEM : 8.399158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.199443 s ] [ CPU TIME: 2484.409313 s ] <<<<< ..
* Number of generators 13902
.. >>>>> [ RES MEM : 1.389477 GB ] [ VIRT MEM : 8.399158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.199766 s ] [ CPU TIME: 2484.433006 s ] <<<<< ..
* Number of selectors 13902
* Number of comb teeth 98
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7772710276106397
Summary at N_det = 13945
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.03746278
# PT2 -0.12999812 0.00017646
# rPT2 -0.12588786 0.00017088
#
# E+PT2 -154.16746091 0.00017646
# E+rPT2 -154.16335064 0.00017088
# ============ =============================
N_det = 13945
N_states = 1
N_sop = 2877
* State 1
< S^2 > = 1.054578772853155E-011
E = -154.037462782754
Variance = 0.561256670066512
PT norm = 0.180693690212926
PT2 = -0.129998123890429
rPT2 = -0.125887858900804
E+PT2 = -154.167460906644 +/- 1.764636889230330E-004
E+rPT2 = -154.163350641654 +/- 1.708842813068750E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.961528116417
Vee = 149.012634631893
Vecp = 0.000000000000000E+000
T = 154.043084541033
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1652 -154.17726955
-0.2149 -154.17348680
-0.2667 -154.17083219
-0.3203 -154.16627798
-0.3668 -154.16253106
-0.3926 -154.16177412
-0.4146 -154.16174793
=========== ===================
* Number of unique alpha determinants 5332
* Number of unique beta determinants 5332
.. >>>>> [ RES MEM : 1.394089 GB ] [ VIRT MEM : 8.399158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.315219 s ] [ CPU TIME: 2492.559019 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 27898
* Number of threads for diagonalization 72
* Memory(Gb) 0.5287455394864082E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0374658836 0.000002 0.819E-02
2 -154.0647891495 0.000001 0.950E-03
3 -154.0656878073 0.000001 0.106E-03
4 -154.0659226588 0.000001 0.489E-04
5 -154.0660146867 0.000000 0.468E-05
6 -154.0660243800 0.000000 0.244E-06
7 -154.0660249100 0.000000 0.155E-07
8 -154.0660249443 0.000000 0.150E-08
9 -154.0660249478 0.000000 0.173E-09
10 -154.0660249482 0.000000 0.194E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.429489 GB ] [ VIRT MEM : 8.434246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.207413 s ] [ CPU TIME: 2555.745445 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.415760 GB ] [ VIRT MEM : 8.415302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.211903 s ] [ CPU TIME: 2556.063986 s ] <<<<< ..
* Energy of state 1 -154.0660249481983
* S^2 of state 1 0.9679652637926983E-11
* Saved determinants 27898
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.412891 GB ] [ VIRT MEM : 8.405209 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.791852 s ] [ CPU TIME: 2584.937406 s ] <<<<< ..
* Number of generators 27787
.. >>>>> [ RES MEM : 1.412891 GB ] [ VIRT MEM : 8.405209 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.792217 s ] [ CPU TIME: 2584.964651 s ] <<<<< ..
* Number of selectors 27787
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -154.0660249481983
.. >>>>> [ RES MEM : 1.413651 GB ] [ VIRT MEM : 8.406876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.805838 s ] [ CPU TIME: 2585.941843 s ] <<<<< ..
* Number of generators 27787
.. >>>>> [ RES MEM : 1.413651 GB ] [ VIRT MEM : 8.406876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.806175 s ] [ CPU TIME: 2585.966837 s ] <<<<< ..
* Number of selectors 27787
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 28489
* Number of fragmented tasks 351
* Number of threads for PT2 72
* Memory (Gb) 0.3056907485798001
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1712242642 0.125E-02 0.4758748712 0.0251291659 6.1958
14 -154.1714485979 0.258E-03 0.4765148637 0.0252089727 7.4731
18 -154.1716411550 0.197E-03 0.4774622921 0.0252493200 8.4976
========== ================= =========== =============== =============== =================
n_d = 27898
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.718258 GB ] [ VIRT MEM : 8.685112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.589913 s ] [ CPU TIME: 3276.714515 s ] <<<<< ..
* Number of generators 27787
.. >>>>> [ RES MEM : 1.718258 GB ] [ VIRT MEM : 8.685112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.590259 s ] [ CPU TIME: 3276.739646 s ] <<<<< ..
* Number of selectors 27787
* Number of comb teeth 100
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8192490274343756
Summary at N_det = 27898
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.06602495
# PT2 -0.10583957 0.00020069
# rPT2 -0.10322857 0.00019574
#
# E+PT2 -154.17186451 0.00020069
# E+rPT2 -154.16925352 0.00019574
# ============ =============================
N_det = 27898
N_states = 1
N_sop = 5348
* State 1
< S^2 > = 9.679652637926983E-012
E = -154.066024948198
Variance = 0.478710107098328
PT norm = 0.159038761980034
PT2 = -0.105839566538067
rPT2 = -0.103228572416361
E+PT2 = -154.171864514736 +/- 2.006922734141321E-004
E+rPT2 = -154.169253520615 +/- 1.957413239413020E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.978697196497
Vee = 148.978514419374
Vecp = 0.000000000000000E+000
T = 154.065811668188
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1259 -154.19614518
-0.1652 -154.18480904
-0.2149 -154.17914672
-0.2667 -154.17565527
-0.3203 -154.17131735
-0.3668 -154.16774436
-0.3926 -154.16664426
=========== ===================
* Number of unique alpha determinants 10339
* Number of unique beta determinants 10339
.. >>>>> [ RES MEM : 1.719765 GB ] [ VIRT MEM : 8.683437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.800869 s ] [ CPU TIME: 3291.625602 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 55802
* Number of threads for diagonalization 72
* Memory(Gb) 0.1046723872423172
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0660256202 0.000000 0.522E-02
2 -154.0828023014 0.000001 0.193E-02
3 -154.0839418075 0.000002 0.348E-03
4 -154.0849440148 0.000002 0.487E-03
5 -154.0858874801 0.000001 0.749E-04
6 -154.0860632794 0.000000 0.934E-05
7 -154.0860851827 0.000000 0.950E-06
8 -154.0860873114 0.000000 0.898E-07
9 -154.0860875173 0.000000 0.103E-07
10 -154.0860875398 0.000000 0.102E-08
11 -154.0860875422 0.000000 0.968E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.777550 GB ] [ VIRT MEM : 8.750595 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.555178 s ] [ CPU TIME: 3417.610347 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.747723 GB ] [ VIRT MEM : 8.712502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.559537 s ] [ CPU TIME: 3417.920215 s ] <<<<< ..
* Energy of state 1 -154.0860875421745
* S^2 of state 1 0.6691978769282499E-10
* Saved determinants 55802
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.728085 GB ] [ VIRT MEM : 8.688416 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.357628 s ] [ CPU TIME: 3452.385275 s ] <<<<< ..
* Number of generators 55507
.. >>>>> [ RES MEM : 1.728085 GB ] [ VIRT MEM : 8.688416 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.358014 s ] [ CPU TIME: 3452.414547 s ] <<<<< ..
* Number of selectors 55507
* Number of comb teeth 100
* pt2_n_tasks_max 6
* PT2 Energy denominator -154.0860875421745
.. >>>>> [ RES MEM : 1.735260 GB ] [ VIRT MEM : 8.695061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.382025 s ] [ CPU TIME: 3454.137326 s ] <<<<< ..
* Number of generators 55507
.. >>>>> [ RES MEM : 1.735260 GB ] [ VIRT MEM : 8.695061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.382395 s ] [ CPU TIME: 3454.165391 s ] <<<<< ..
* Number of selectors 55507
* Number of comb teeth 100
* pt2_n_tasks_max 6
* Number of tasks 61710
* Number of fragmented tasks 4655
* Number of threads for PT2 72
* Memory (Gb) 0.6080082650855183
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1807244602 0.166E-02 0.4426420074 0.0217195428 4.6035
4 -154.1803964947 0.120E-02 0.4415665781 0.0216389836 5.7869
6 -154.1808287405 0.716E-03 0.4430441517 0.0217497453 6.9492
8 -154.1805548141 0.544E-03 0.4425281400 0.0216670161 8.3443
11 -154.1801087192 0.470E-03 0.4407829799 0.0215550191 9.3969
14 -154.1803465684 0.463E-03 0.4419663376 0.0216024402 11.2037
19 -154.1802416522 0.354E-03 0.4410508611 0.0216005927 12.6213
24 -154.1801514435 0.279E-03 0.4405420797 0.0215862673 14.0473
27 -154.1800605856 0.249E-03 0.4398691215 0.0215763276 15.0724
30 -154.1801881001 0.238E-03 0.4407883234 0.0215901444 16.5281
34 -154.1802443804 0.184E-03 0.4411923435 0.0215964465 17.8492
40 -154.1802535936 0.172E-03 0.4410710408 0.0216013079 19.0639
========== ================= =========== =============== =============== =================
n_d = 55802
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.181858 GB ] [ VIRT MEM : 9.053783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.284944 s ] [ CPU TIME: 4855.554135 s ] <<<<< ..
* Number of generators 55507
.. >>>>> [ RES MEM : 2.181858 GB ] [ VIRT MEM : 9.053783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.285360 s ] [ CPU TIME: 4855.584255 s ] <<<<< ..
* Number of selectors 55507
* Number of comb teeth 100
* pt2_n_tasks_max 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8410519370886512
Summary at N_det = 55802
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.08608754
# PT2 -0.09420773 0.00017287
# rPT2 -0.09221506 0.00016921
#
# E+PT2 -154.18029527 0.00017287
# E+rPT2 -154.17830260 0.00016921
# ============ =============================
N_det = 55802
N_states = 1
N_sop = 9396
* State 1
< S^2 > = 6.691978769282499E-011
E = -154.086087542174
Variance = 0.441312631100213
PT norm = 0.146999692800055
PT2 = -9.420772763655577E-002
rPT2 = -9.221506071805824E-002
E+PT2 = -154.180295269811 +/- 1.728652593155395E-004
E+rPT2 = -154.178302602893 +/- 1.692088407579826E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.992352803837
Vee = 148.955952886878
Vecp = 0.000000000000000E+000
T = 154.081966214047
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1032 -154.25406969
-0.1259 -154.21493016
-0.1652 -154.19624133
-0.2149 -154.18750701
-0.2667 -154.18257615
-0.3203 -154.17776422
-0.3668 -154.17397268
=========== ===================
* Number of unique beta determinants 19763
* Number of unique alpha determinants 19763
.. >>>>> [ RES MEM : 1.946320 GB ] [ VIRT MEM : 8.811363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.983639 s ] [ CPU TIME: 4905.143532 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 111658
* Number of threads for diagonalization 72
* Memory(Gb) 0.2065887600183487
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0860884968 0.000001 0.431E-02
2 -154.1006306318 0.000001 0.195E-02
3 -154.1018212554 0.000001 0.405E-03
4 -154.1034653591 0.000002 0.829E-03
5 -154.1056034158 0.000002 0.202E-03
6 -154.1060813085 0.000002 0.300E-04
7 -154.1061558893 0.000001 0.441E-05
8 -154.1061665853 0.000000 0.488E-06
9 -154.1061677116 0.000000 0.630E-07
10 -154.1061678525 0.000000 0.911E-08
11 -154.1061678734 0.000000 0.909E-09
12 -154.1061678757 0.000000 0.954E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.060783 GB ] [ VIRT MEM : 8.937347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.765799 s ] [ CPU TIME: 5313.816642 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.995922 GB ] [ VIRT MEM : 8.861656 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.775627 s ] [ CPU TIME: 5314.523541 s ] <<<<< ..
* Energy of state 1 -154.1061678757322
* S^2 of state 1 0.4004243166732345E-10
* Saved determinants 111658
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.944942 GB ] [ VIRT MEM : 8.807449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.263064 s ] [ CPU TIME: 5369.137684 s ] <<<<< ..
* Number of generators 110436
.. >>>>> [ RES MEM : 1.944942 GB ] [ VIRT MEM : 8.807449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.263639 s ] [ CPU TIME: 5369.179563 s ] <<<<< ..
* Number of selectors 110436
* Number of comb teeth 100
* pt2_n_tasks_max 12
* PT2 Energy denominator -154.1061678757322
.. >>>>> [ RES MEM : 1.943920 GB ] [ VIRT MEM : 8.807503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.311829 s ] [ CPU TIME: 5372.639811 s ] <<<<< ..
* Number of generators 110436
.. >>>>> [ RES MEM : 1.943920 GB ] [ VIRT MEM : 8.807503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.312356 s ] [ CPU TIME: 5372.678468 s ] <<<<< ..
* Number of selectors 110436
* Number of comb teeth 100
* pt2_n_tasks_max 12
* Number of tasks 126313
* Number of fragmented tasks 6044
* Number of threads for PT2 72
* Memory (Gb) 1.213148019164801
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1890757414 0.144E-02 0.4026947256 0.0182593401 7.4823
4 -154.1892315357 0.100E-02 0.4022080675 0.0183488093 9.2386
5 -154.1894594335 0.787E-03 0.4036404390 0.0183779309 10.2575
7 -154.1894235711 0.547E-03 0.4045636587 0.0183253110 11.5345
8 -154.1894057862 0.465E-03 0.4047119619 0.0183149459 12.6199
10 -154.1898655315 0.427E-03 0.4074808132 0.0183954689 13.6545
12 -154.1898153976 0.464E-03 0.4070539519 0.0183887882 14.7677
15 -154.1896787805 0.415E-03 0.4061527189 0.0183628087 16.2086
19 -154.1899245212 0.393E-03 0.4075030095 0.0184079319 18.4917
24 -154.1897839329 0.319E-03 0.4066420169 0.0183850770 20.2767
27 -154.1898954570 0.331E-03 0.4072290771 0.0184060615 21.6896
30 -154.1899041809 0.305E-03 0.4071827548 0.0184107120 24.2015
34 -154.1898750169 0.250E-03 0.4067150917 0.0184181676 25.5945
39 -154.1899462631 0.251E-03 0.4070971187 0.0184299433 27.5257
43 -154.1899940712 0.234E-03 0.4075060707 0.0184341776 29.1957
48 -154.1900373651 0.209E-03 0.4077422025 0.0184425939 30.3395
50 -154.1899723685 0.195E-03 0.4073997550 0.0184294893 31.8815
53 -154.1899453648 0.191E-03 0.4073176078 0.0184218662 33.8395
69 -154.1899172325 0.136E-03 0.4074243785 0.0184085582 35.1481
74 -154.1899603340 0.126E-03 0.4076243172 0.0184188071 36.2815
80 -154.1899681518 0.119E-03 0.4077914592 0.0184154883 38.6070
========== ================= =========== =============== =============== =================
n_d = 111658
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.527416 GB ] [ VIRT MEM : 9.238914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.151988 s ] [ CPU TIME: 8194.186097 s ] <<<<< ..
* Number of generators 110436
.. >>>>> [ RES MEM : 2.527416 GB ] [ VIRT MEM : 9.238914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.152545 s ] [ CPU TIME: 8194.226810 s ] <<<<< ..
* Number of selectors 110436
* Number of comb teeth 100
* pt2_n_tasks_max 12
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8606092391484339
Summary at N_det = 111658
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.10616788
# PT2 -0.08379877 0.00011298
# rPT2 -0.08228335 0.00011093
#
# E+PT2 -154.18996665 0.00011298
# E+rPT2 -154.18845123 0.00011093
# ============ =============================
N_det = 111658
N_states = 1
N_sop = 15869
* State 1
< S^2 > = 4.004243166732345E-011
E = -154.106167875732
Variance = 0.407730111475824
PT norm = 0.135709718295085
PT2 = -8.379877421670941E-002
rPT2 = -8.228335123440063E-002
E+PT2 = -154.189966649949 +/- 1.129750711970225E-004
E+rPT2 = -154.188451226967 +/- 1.109320219887228E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -556.019645402367
Vee = 148.945346972557
Vecp = 0.000000000000000E+000
T = 154.099784393340
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0922 -154.27253170
-0.1032 -154.26336197
-0.1259 -154.23082274
-0.1652 -154.20816192
-0.2149 -154.19673765
-0.2667 -154.19038385
-0.3203 -154.18494508
=========== ===================
* Number of unique beta determinants 36337
* Number of unique alpha determinants 36337
.. >>>>> [ RES MEM : 2.528179 GB ] [ VIRT MEM : 9.236298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 120.178237 s ] [ CPU TIME: 8267.644299 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 223322
* Number of threads for diagonalization 72
* Memory(Gb) 0.4036400988698006
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1061679262 0.000000 0.330E-02
2 -154.1177009748 0.000001 0.465E-03
3 -154.1181730662 0.000001 0.107E-03
4 -154.1184012122 0.000001 0.814E-04
5 -154.1187449991 0.000002 0.642E-04
6 -154.1189032299 0.000000 0.988E-05
7 -154.1189246413 0.000000 0.121E-05
8 -154.1189274212 0.000000 0.170E-06
9 -154.1189278308 0.000000 0.249E-07
10 -154.1189278907 0.000000 0.362E-08
11 -154.1189278995 0.000000 0.405E-09
12 -154.1189279005 0.000000 0.498E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.808517 GB ] [ VIRT MEM : 9.538784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.005494 s ] [ CPU TIME: 9082.694028 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.678940 GB ] [ VIRT MEM : 9.388386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.040316 s ] [ CPU TIME: 9085.196892 s ] <<<<< ..
* Energy of state 1 -154.1189279005183
* S^2 of state 1 0.5635193121597157E-10
* Saved determinants 223322
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.578758 GB ] [ VIRT MEM : 9.284374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 134.693918 s ] [ CPU TIME: 9158.269584 s ] <<<<< ..
* Number of generators 220549
.. >>>>> [ RES MEM : 2.578758 GB ] [ VIRT MEM : 9.284374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 134.694735 s ] [ CPU TIME: 9158.329065 s ] <<<<< ..
* Number of selectors 220549
* Number of comb teeth 100
* pt2_n_tasks_max 23
* PT2 Energy denominator -154.1189279005183
.. >>>>> [ RES MEM : 2.591938 GB ] [ VIRT MEM : 9.297985 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 134.794589 s ] [ CPU TIME: 9165.499568 s ] <<<<< ..
* Number of generators 220549
.. >>>>> [ RES MEM : 2.591938 GB ] [ VIRT MEM : 9.297985 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 134.795468 s ] [ CPU TIME: 9165.562939 s ] <<<<< ..
* Number of selectors 220549
* Number of comb teeth 100
* pt2_n_tasks_max 23
* Number of tasks 248965
* Number of fragmented tasks 6736
* Number of threads for PT2 72
* Memory (Gb) 2.422879096977413
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1920091898 0.107E-02 0.3676849644 0.0154330199 14.5415
5 -154.1920679702 0.651E-03 0.3691366195 0.0154072980 17.2964
7 -154.1922664262 0.428E-03 0.3706145117 0.0154165923 18.8984
8 -154.1926157623 0.504E-03 0.3727833606 0.0154719233 21.1457
12 -154.1927972793 0.428E-03 0.3738185001 0.0155048013 22.2915
13 -154.1927265639 0.424E-03 0.3736087288 0.0154828013 24.4724
15 -154.1928108671 0.481E-03 0.3744507279 0.0154868289 26.8503
17 -154.1927153351 0.431E-03 0.3737258281 0.0154755936 28.0661
19 -154.1924849966 0.395E-03 0.3721849080 0.0154432354 29.0806
20 -154.1923888331 0.387E-03 0.3716574797 0.0154237446 31.3875
27 -154.1921750872 0.349E-03 0.3702737836 0.0153924863 33.8334
28 -154.1922504064 0.315E-03 0.3705867570 0.0154102102 35.7254
30 -154.1922486958 0.293E-03 0.3706761404 0.0154070296 36.9424
32 -154.1923319101 0.300E-03 0.3713154366 0.0154165919 39.3924
35 -154.1923520994 0.277E-03 0.3715297337 0.0154165863 40.6285
40 -154.1925442006 0.261E-03 0.3725548402 0.0154517820 44.1164
42 -154.1924356675 0.249E-03 0.3718712853 0.0154338802 45.5165
47 -154.1923560141 0.220E-03 0.3713611944 0.0154215786 48.6964
52 -154.1923958796 0.226E-03 0.3717562006 0.0154253584 50.0605
58 -154.1923863654 0.218E-03 0.3716181261 0.0154271989 52.7514
68 -154.1922981748 0.194E-03 0.3711477029 0.0154090417 53.9233
70 -154.1922689244 0.190E-03 0.3709148504 0.0154051681 57.7704
81 -154.1921610275 0.171E-03 0.3703888267 0.0153838457 58.8584
86 -154.1921452203 0.165E-03 0.3702952112 0.0153808609 61.0435
92 -154.1921254094 0.156E-03 0.3701493691 0.0153797923 63.7174
104 -154.1921574695 0.144E-03 0.3704716405 0.0153811362 65.9014
110 -154.1921644295 0.134E-03 0.3705206686 0.0153820751 67.1252
114 -154.1921732930 0.130E-03 0.3705779234 0.0153833206 69.8275
124 -154.1922209717 0.121E-03 0.3707871415 0.0153946729 71.0444
126 -154.1921927936 0.117E-03 0.3706317923 0.0153888160 72.2739
129 -154.1921919526 0.115E-03 0.3706399838 0.0153883357 73.4976
========== ================= =========== =============== =============== =================
n_d = 223322
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.201260 GB ] [ VIRT MEM : 9.681324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.221691 s ] [ CPU TIME: 14445.581606 s ] <<<<< ..
* Number of generators 220549
.. >>>>> [ RES MEM : 3.201260 GB ] [ VIRT MEM : 9.681324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.222602 s ] [ CPU TIME: 14445.646808 s ] <<<<< ..
* Number of selectors 220549
* Number of comb teeth 100
* pt2_n_tasks_max 23
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8783064448005886
Summary at N_det = 223322
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.11892790
# PT2 -0.07326747 0.00011408
# rPT2 -0.07215708 0.00011235
#
# E+PT2 -154.19219537 0.00011408
# E+rPT2 -154.19108498 0.00011235
# ============ =============================
N_det = 223322
N_states = 1
N_sop = 25325
* State 1
< S^2 > = 5.635193121597157E-011
E = -154.118927900518
Variance = 0.370673376171821
PT norm = 0.124050908204272
PT2 = -7.326747440439314E-002
rPT2 = -7.215707601654021E-002
E+PT2 = -154.192195374923 +/- 1.140838980531601E-004
E+rPT2 = -154.191084976535 +/- 1.123549101563068E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -556.023385060647
Vee = 148.920923251633
Vecp = 0.000000000000000E+000
T = 154.115187747759
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0823 -154.20985236
-0.0922 -154.23824050
-0.1032 -154.24603054
-0.1259 -154.23126055
-0.1652 -154.21304719
-0.2149 -154.20185547
-0.2667 -154.19525822
=========== ===================
* Number of unique beta determinants 64343
* Number of unique alpha determinants 64343
.. >>>>> [ RES MEM : 3.323799 GB ] [ VIRT MEM : 9.797405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211.863071 s ] [ CPU TIME: 14633.836033 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 446687
* Number of threads for diagonalization 72
* Memory(Gb) 0.7826015800237656
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1189279646 0.000000 0.182E-02
2 -154.1256048407 0.000001 0.196E-03
3 -154.1257955786 0.000000 0.297E-04
4 -154.1258425944 0.000000 0.361E-05
5 -154.1258531002 0.000001 0.135E-05
6 -154.1258596928 0.000002 0.145E-05
7 -154.1258642036 0.000002 0.477E-06
8 -154.1258652763 0.000001 0.136E-06
9 -154.1258655496 0.000000 0.288E-07
10 -154.1258656139 0.000000 0.371E-08
11 -154.1258656230 0.000000 0.407E-09
12 -154.1258656240 0.000000 0.482E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.523972 GB ] [ VIRT MEM : 10.035862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 240.032916 s ] [ CPU TIME: 16520.212702 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.064869 GB ] [ VIRT MEM : 9.536339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 240.089131 s ] [ CPU TIME: 16524.250760 s ] <<<<< ..
* Energy of state 1 -154.1258656239658
* S^2 of state 1 0.9948111153606497E-10
* Saved determinants 446687
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.065575 GB ] [ VIRT MEM : 9.536339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 245.038674 s ] [ CPU TIME: 16620.137091 s ] <<<<< ..
* Number of generators 440506
.. >>>>> [ RES MEM : 3.065575 GB ] [ VIRT MEM : 9.536339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 245.039966 s ] [ CPU TIME: 16620.230745 s ] <<<<< ..
* Number of selectors 440506
* Number of comb teeth 100
* pt2_n_tasks_max 45
* PT2 Energy denominator -154.1258656239658
.. >>>>> [ RES MEM : 3.112236 GB ] [ VIRT MEM : 9.582954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 245.249248 s ] [ CPU TIME: 16635.261111 s ] <<<<< ..
* Number of generators 440506
.. >>>>> [ RES MEM : 3.112236 GB ] [ VIRT MEM : 9.582954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 245.250508 s ] [ CPU TIME: 16635.351392 s ] <<<<< ..
* Number of selectors 440506
* Number of comb teeth 100
* pt2_n_tasks_max 45
* Number of tasks 493581
* Number of fragmented tasks 7144
* Number of threads for PT2 72
* Memory (Gb) 4.842733690962195
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1943209615 0.220E-02 0.3580561182 0.0138607428 26.0232
4 -154.1940919376 0.163E-02 0.3543044039 0.0139066570 28.0492
5 -154.1937881843 0.120E-02 0.3530938601 0.0138276887 29.9092
6 -154.1933166562 0.108E-02 0.3499935663 0.0137554174 31.1343
7 -154.1928780229 0.999E-03 0.3473669859 0.0136854396 34.8872
9 -154.1927751502 0.797E-03 0.3469916612 0.0136582488 38.6389
13 -154.1927428238 0.597E-03 0.3472918153 0.0136378547 40.9224
14 -154.1927378342 0.551E-03 0.3473134372 0.0136364366 43.7560
17 -154.1929125889 0.487E-03 0.3485052089 0.0136639909 46.7702
19 -154.1927279680 0.437E-03 0.3474446099 0.0136309476 49.6407
20 -154.1926247310 0.428E-03 0.3467391932 0.0136163871 51.9962
24 -154.1926039943 0.353E-03 0.3461854653 0.0136328115 53.1560
25 -154.1925574858 0.341E-03 0.3459071791 0.0136247737 54.2961
27 -154.1926568772 0.333E-03 0.3464495179 0.0136425091 58.4132
28 -154.1927062524 0.324E-03 0.3469054317 0.0136460210 59.8325
30 -154.1927521184 0.307E-03 0.3470159318 0.0136572819 62.4322
32 -154.1926970649 0.300E-03 0.3466901452 0.0136464760 63.7043
34 -154.1926253778 0.278E-03 0.3463886049 0.0136281005 68.1209
35 -154.1926905604 0.279E-03 0.3467393120 0.0136413166 70.6027
40 -154.1928151806 0.272E-03 0.3475543752 0.0136583277 73.0072
41 -154.1927830525 0.267E-03 0.3473450557 0.0136527297 76.6498
43 -154.1926852568 0.254E-03 0.3469005837 0.0136294841 79.3962
50 -154.1925936080 0.232E-03 0.3464164121 0.0136103276 83.1612
58 -154.1925727619 0.206E-03 0.3461141814 0.0136120834 86.7652
61 -154.1925633332 0.203E-03 0.3461362298 0.0136087087 87.8725
63 -154.1925550084 0.201E-03 0.3459924856 0.0136102851 89.3669
68 -154.1924580373 0.194E-03 0.3453423691 0.0135961961 92.7632
69 -154.1924813110 0.193E-03 0.3454764923 0.0136008599 96.2520
80 -154.1924919919 0.175E-03 0.3455430161 0.0136033776 97.6294
82 -154.1925062797 0.171E-03 0.3456461073 0.0136052671 100.2670
86 -154.1925954196 0.173E-03 0.3461082719 0.0136224309 104.3011
89 -154.1926148658 0.168E-03 0.3461804632 0.0136268584 105.3112
96 -154.1926081018 0.158E-03 0.3461259323 0.0136256916 106.7823
103 -154.1925349495 0.157E-03 0.3456207027 0.0136159079 108.7002
105 -154.1925398172 0.156E-03 0.3456493641 0.0136168393 111.4002
114 -154.1926029772 0.147E-03 0.3460856987 0.0136261603 112.9530
120 -154.1926205025 0.143E-03 0.3461343451 0.0136305896 115.3124
124 -154.1926467573 0.138E-03 0.3463027457 0.0136349140 119.3132
128 -154.1926608930 0.132E-03 0.3463768862 0.0136374653 121.7772
129 -154.1926790027 0.133E-03 0.3464814893 0.0136408896 123.4212
146 -154.1926086861 0.124E-03 0.3459890097 0.0136314833 126.1445
149 -154.1926562116 0.122E-03 0.3462682171 0.0136394022 127.6869
154 -154.1926708430 0.121E-03 0.3463182499 0.0136432606 129.4632
160 -154.1926699222 0.117E-03 0.3463974003 0.0136406066 131.8602
165 -154.1926985615 0.116E-03 0.3466117042 0.0136444069 134.1625
170 -154.1926897371 0.112E-03 0.3465909574 0.0136417571 136.4442
173 -154.1926991326 0.111E-03 0.3466484947 0.0136432639 138.1042
========== ================= =========== =============== =============== =================
n_d = 446687
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.704987 GB ] [ VIRT MEM : 10.116676 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 384.995712 s ] [ CPU TIME: 26548.021396 s ] <<<<< ..
* Number of generators 440506
.. >>>>> [ RES MEM : 3.704987 GB ] [ VIRT MEM : 10.116676 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 384.997012 s ] [ CPU TIME: 26548.114166 s ] <<<<< ..
* Number of selectors 440506
* Number of comb teeth 100
* pt2_n_tasks_max 45
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8889356481212175
Summary at N_det = 446687
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.12586562
# PT2 -0.06683351 0.00011100
# rPT2 -0.06593395 0.00010950
#
# E+PT2 -154.19269913 0.00011100
# E+rPT2 -154.19179958 0.00010950
# ============ =============================
N_det = 446687
N_states = 1
N_sop = 39030
* State 1
< S^2 > = 9.948111153606497E-011
E = -154.125865623966
Variance = 0.346648494691356
PT norm = 0.116804383111844
PT2 = -6.683350863485880E-002
rPT2 = -6.593395429550253E-002
E+PT2 = -154.192699132601 +/- 1.109966141474043E-004
E+rPT2 = -154.191799578261 +/- 1.095026407207559E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -556.022671714633
Vee = 148.901946202999
Vecp = 0.000000000000000E+000
T = 154.126513726930
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0722 -154.19937078
-0.0823 -154.20588237
-0.0922 -154.22636818
-0.1032 -154.23567932
-0.1259 -154.22845101
-0.1652 -154.21449599
-0.2149 -154.20441462
=========== ===================
* Number of unique beta determinants 113285
* Number of unique alpha determinants 113285
.. >>>>> [ RES MEM : 3.949306 GB ] [ VIRT MEM : 10.338108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 391.420744 s ] [ CPU TIME: 26992.474903 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 893400
* Number of threads for diagonalization 72
* Memory(Gb) 1.519616119563580
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1258656389 0.000000 0.147E-02
2 -154.1313334973 0.000001 0.173E-03
3 -154.1314921063 0.000000 0.219E-04
4 -154.1315298673 0.000000 0.237E-05
5 -154.1315364831 0.000000 0.361E-06
6 -154.1315373263 0.000000 0.647E-07
7 -154.1315375126 0.000000 0.230E-07
8 -154.1315376261 0.000000 0.126E-07
9 -154.1315376624 0.000000 0.251E-08
10 -154.1315376688 0.000000 0.500E-09
11 -154.1315376700 0.000000 0.769E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.737061 GB ] [ VIRT MEM : 11.242836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 456.164977 s ] [ CPU TIME: 31334.503400 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.858593 GB ] [ VIRT MEM : 10.244289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 456.263201 s ] [ CPU TIME: 31340.127342 s ] <<<<< ..
* Energy of state 1 -154.1315376700342
* S^2 of state 1 0.1652828609459526E-10
* Saved determinants 893400
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.863918 GB ] [ VIRT MEM : 10.247795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.209919 s ] [ CPU TIME: 31509.151114 s ] <<<<< ..
* Number of generators 879377
.. >>>>> [ RES MEM : 3.863918 GB ] [ VIRT MEM : 10.247795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.212167 s ] [ CPU TIME: 31509.313016 s ] <<<<< ..
* Number of selectors 879377
* Number of comb teeth 100
* pt2_n_tasks_max 88
* PT2 Energy denominator -154.1315376700342
.. >>>>> [ RES MEM : 3.979431 GB ] [ VIRT MEM : 10.364017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.715808 s ] [ CPU TIME: 31545.484630 s ] <<<<< ..
* Number of generators 879377
.. >>>>> [ RES MEM : 3.979431 GB ] [ VIRT MEM : 10.364017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.718037 s ] [ CPU TIME: 31545.645394 s ] <<<<< ..
* Number of selectors 879377
* Number of comb teeth 100
* pt2_n_tasks_max 88
* Number of tasks 974178
* Number of fragmented tasks 7436
* Number of threads for PT2 72
* Memory (Gb) 9.257074798606336
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1969400688 0.132E-02 0.3460279166 0.0130386822 55.5516
4 -154.1959973327 0.131E-02 0.3412346643 0.0128495221 60.0104
5 -154.1961339078 0.101E-02 0.3412564560 0.0128970774 62.9535
6 -154.1950411553 0.138E-02 0.3360971498 0.0126573029 68.8937
7 -154.1948022947 0.115E-02 0.3354698062 0.0125918733 75.6967
8 -154.1941881775 0.118E-02 0.3320544525 0.0124780139 76.6996
9 -154.1939076164 0.108E-02 0.3308937601 0.0124105267 81.5807
12 -154.1936653835 0.818E-03 0.3292328739 0.0123717536 85.9666
13 -154.1937341515 0.754E-03 0.3296184385 0.0123833530 87.4298
14 -154.1937458141 0.697E-03 0.3297253400 0.0123822151 94.2725
18 -154.1935013185 0.565E-03 0.3289581709 0.0123196897 99.1877
19 -154.1934095581 0.542E-03 0.3284608910 0.0123005214 104.6049
20 -154.1933698208 0.515E-03 0.3282421186 0.0122917812 109.8288
26 -154.1931553663 0.417E-03 0.3269372416 0.0122536337 112.9477
27 -154.1931438898 0.401E-03 0.3266834904 0.0122578445 122.8934
28 -154.1932077358 0.392E-03 0.3271564192 0.0122651794 124.8527
29 -154.1931647125 0.381E-03 0.3268112109 0.0122603296 134.3257
34 -154.1932576837 0.350E-03 0.3277155508 0.0122624667 141.1707
41 -154.1932510808 0.283E-03 0.3275459896 0.0122665719 145.9617
42 -154.1932811323 0.278E-03 0.3276387594 0.0122743065 152.3936
43 -154.1933316379 0.276E-03 0.3278714776 0.0122854917 157.0779
47 -154.1932217474 0.257E-03 0.3272677652 0.0122639497 163.4757
52 -154.1932993335 0.232E-03 0.3278312813 0.0122732330 164.6236
58 -154.1934793838 0.241E-03 0.3284967702 0.0123178970 168.8078
60 -154.1934683394 0.233E-03 0.3284139247 0.0123164359 173.2117
63 -154.1933404118 0.217E-03 0.3277421348 0.0122915006 179.0197
70 -154.1934083986 0.212E-03 0.3282931954 0.0122985615 184.8937
71 -154.1934257724 0.210E-03 0.3284469698 0.0122998532 196.7328
82 -154.1933587799 0.183E-03 0.3280200362 0.0122889771 209.4497
93 -154.1934134916 0.172E-03 0.3284612847 0.0122954279 215.4931
109 -154.1933304202 0.156E-03 0.3279503797 0.0122810729 220.1877
114 -154.1932830923 0.151E-03 0.3277229592 0.0122712378 223.4107
115 -154.1932855585 0.149E-03 0.3277189676 0.0122723996 232.7087
126 -154.1933245542 0.144E-03 0.3278249013 0.0122828863 241.8557
143 -154.1932937246 0.132E-03 0.3276979872 0.0122763131 243.4157
144 -154.1932968067 0.131E-03 0.3277063179 0.0122771084 249.2387
149 -154.1932953701 0.125E-03 0.3277288676 0.0122760393 251.2323
151 -154.1932876388 0.125E-03 0.3276929584 0.0122744060 255.7427
157 -154.1932955681 0.123E-03 0.3276787709 0.0122780133 258.9139
158 -154.1932824508 0.123E-03 0.3275966342 0.0122758204 262.4689
162 -154.1933216591 0.122E-03 0.3277345755 0.0122856293 263.7502
171 -154.1933135656 0.118E-03 0.3277201826 0.0122826831 265.8707
172 -154.1933168654 0.117E-03 0.3277048086 0.0122845643 276.5341
192 -154.1933642791 0.106E-03 0.3280252351 0.0122914491 279.1452
194 -154.1933598445 0.105E-03 0.3280003967 0.0122906486 291.3246
222 -154.1933163018 0.913E-04 0.3277461395 0.0122831305 295.9228
========== ================= =========== =============== =============== =================
n_d = 893400
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.760597 GB ] [ VIRT MEM : 10.327103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 766.090647 s ] [ CPU TIME: 52724.402252 s ] <<<<< ..
* Number of generators 879377
.. >>>>> [ RES MEM : 3.760597 GB ] [ VIRT MEM : 10.327103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 766.092868 s ] [ CPU TIME: 52724.562391 s ] <<<<< ..
* Number of selectors 879377
* Number of comb teeth 100
* pt2_n_tasks_max 88
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8973427218258997
Summary at N_det = 893400
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.13153767
# PT2 -0.06177040 0.00009124
# rPT2 -0.06102097 0.00009013
#
# E+PT2 -154.19330807 0.00009124
# E+rPT2 -154.19255864 0.00009013
# ============ =============================
N_det = 893400
N_states = 1
N_sop = 61034
* State 1
< S^2 > = 1.652828609459526E-011
E = -154.131537670034
Variance = 0.327705406518876
PT norm = 0.110821668398177
PT2 = -6.177039850751172E-002
rPT2 = -6.102097295598541E-002
E+PT2 = -154.193308068542 +/- 9.123983328822179E-005
E+rPT2 = -154.192558642990 +/- 9.013287163611461E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -556.027855545113
Vee = 148.889193118109
Vecp = 0.000000000000000E+000
T = 154.138778596233
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0659 -154.20198650
-0.0722 -154.20054670
-0.0823 -154.20445566
-0.0922 -154.22022411
-0.1032 -154.22920737
-0.1259 -154.22564195
-0.1652 -154.21476615
=========== ===================
* Number of unique beta determinants 203758
* Number of unique alpha determinants 203758
.. >>>>> [ RES MEM : 3.462353 GB ] [ VIRT MEM : 10.060909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 784.886895 s ] [ CPU TIME: 54031.219148 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1786808
* Number of threads for diagonalization 72
* Memory(Gb) 2.971728082746267
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1315376788 0.000000 0.119E-02
2 -154.1361586949 0.000000 0.128E-03
3 -154.1362905875 0.000000 0.174E-04
4 -154.1363201119 0.000000 0.184E-05
5 -154.1363253587 0.000000 0.302E-06
6 -154.1363260651 0.000000 0.520E-07
7 -154.1363261790 0.000000 0.106E-07
8 -154.1363262146 0.000000 0.517E-08
9 -154.1363262306 0.000000 0.112E-08
10 -154.1363262335 0.000000 0.205E-09
11 -154.1363262341 0.000000 0.433E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.302197 GB ] [ VIRT MEM : 12.138794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 978.318671 s ] [ CPU TIME: 66985.043537 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.544933 GB ] [ VIRT MEM : 10.141712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 978.507691 s ] [ CPU TIME: 66992.575050 s ] <<<<< ..
* Energy of state 1 -154.1363262340713
* S^2 of state 1 0.3990811321949299E-11
* Saved determinants 1786808
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.235737 GB ] [ VIRT MEM : 9.826088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 998.228153 s ] [ CPU TIME: 67283.610354 s ] <<<<< ..
* Number of generators 1755280
.. >>>>> [ RES MEM : 3.235737 GB ] [ VIRT MEM : 9.826088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 998.232305 s ] [ CPU TIME: 67283.905025 s ] <<<<< ..
* Number of selectors 1755280
* Number of comb teeth 100
* pt2_n_tasks_max 176
* PT2 Energy denominator -154.1363262340713
.. >>>>> [ RES MEM : 3.538021 GB ] [ VIRT MEM : 10.131611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 999.478384 s ] [ CPU TIME: 67364.945220 s ] <<<<< ..
* Number of generators 1755280
.. >>>>> [ RES MEM : 3.538021 GB ] [ VIRT MEM : 10.131611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 999.482536 s ] [ CPU TIME: 67365.239733 s ] <<<<< ..
* Number of selectors 1755280
* Number of comb teeth 100
* pt2_n_tasks_max 176
* Number of tasks 1921246
* Number of fragmented tasks 7718
* Number of threads for PT2 72
* Memory (Gb) 9.350597134232521
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1943551197 0.164E-02 0.3149733560 0.0112401764 136.9437
4 -154.1942206617 0.937E-03 0.3140801175 0.0112221551 155.3442
5 -154.1948603182 0.921E-03 0.3160746568 0.0113917767 176.3123
8 -154.1952083279 0.713E-03 0.3181804289 0.0114491956 178.6035
9 -154.1949007506 0.663E-03 0.3165475019 0.0113920043 204.2187
12 -154.1942515745 0.659E-03 0.3127806153 0.0112797553 214.4597
14 -154.1943547183 0.610E-03 0.3139946079 0.0112785404 218.9958
15 -154.1944073175 0.602E-03 0.3140003038 0.0112975645 235.4787
18 -154.1940949610 0.538E-03 0.3125227493 0.0112327529 242.8077
19 -154.1941180906 0.485E-03 0.3127441322 0.0112326600 264.6749
25 -154.1936172548 0.430E-03 0.3094074445 0.0111607809 271.5264
27 -154.1937162538 0.404E-03 0.3100310653 0.0111781265 296.3924
30 -154.1936414035 0.360E-03 0.3099626620 0.0111537930 313.5157
32 -154.1936955952 0.333E-03 0.3099724082 0.0111749487 338.2317
40 -154.1935199489 0.279E-03 0.3091084297 0.0111374433 344.7357
41 -154.1934940242 0.273E-03 0.3089646032 0.0111324628 368.3127
47 -154.1936148816 0.293E-03 0.3095430138 0.0111574306 387.9509
55 -154.1936150398 0.249E-03 0.3095071328 0.0111592042 398.9765
58 -154.1936298135 0.238E-03 0.3094873280 0.0111646374 409.6878
67 -154.1935867505 0.216E-03 0.3092037728 0.0111569959 430.1986
69 -154.1936246723 0.212E-03 0.3094199918 0.0111638092 433.8637
72 -154.1936068725 0.208E-03 0.3092650743 0.0111621287 435.9337
76 -154.1935810661 0.204E-03 0.3090417006 0.0111598772 441.2388
77 -154.1935580436 0.202E-03 0.3088849057 0.0111563268 450.6226
87 -154.1936000313 0.186E-03 0.3090786615 0.0111651578 453.2586
90 -154.1935986931 0.179E-03 0.3090499632 0.0111657060 455.6847
92 -154.1935819748 0.176E-03 0.3089997444 0.0111616468 458.9287
94 -154.1936278584 0.182E-03 0.3092978149 0.0111684172 461.5507
98 -154.1936121482 0.176E-03 0.3090740582 0.0111700119 468.5288
103 -154.1936524430 0.169E-03 0.3093073783 0.0111771569 475.6979
107 -154.1936693064 0.165E-03 0.3094129557 0.0111795329 481.2777
113 -154.1937219847 0.165E-03 0.3097116937 0.0111888110 499.2004
115 -154.1937287296 0.163E-03 0.3096864326 0.0111919784 503.4087
123 -154.1936758393 0.157E-03 0.3094305992 0.0111816040 506.7116
131 -154.1936674897 0.148E-03 0.3094527135 0.0111771953 537.4257
142 -154.1937149749 0.139E-03 0.3097110338 0.0111857846 540.3437
146 -154.1937515653 0.137E-03 0.3098745585 0.0111939330 541.7033
149 -154.1937831887 0.138E-03 0.3100681658 0.0111991606 547.9947
153 -154.1938198952 0.136E-03 0.3102518501 0.0112065045 550.8452
155 -154.1937849624 0.137E-03 0.3100754813 0.0111995199 552.6937
156 -154.1937957173 0.137E-03 0.3101468592 0.0112011598 566.3514
158 -154.1937962997 0.135E-03 0.3101674298 0.0112007914 573.0107
168 -154.1938085312 0.133E-03 0.3102296391 0.0112030622 578.3537
170 -154.1938153611 0.131E-03 0.3102520791 0.0112048242 581.0429
179 -154.1938701529 0.130E-03 0.3105662940 0.0112152045 585.7307
181 -154.1938675917 0.129E-03 0.3105615235 0.0112143772 590.1449
183 -154.1938512967 0.124E-03 0.3105009320 0.0112102007 600.1087
189 -154.1938563971 0.124E-03 0.3105607436 0.0112103240 602.2579
190 -154.1938573895 0.122E-03 0.3105621542 0.0112106388 603.8027
192 -154.1938608431 0.122E-03 0.3105831609 0.0112113417 606.3047
198 -154.1938265185 0.118E-03 0.3103530926 0.0112061818 622.2830
201 -154.1938344712 0.116E-03 0.3104166532 0.0112070117 628.8127
221 -154.1938060431 0.108E-03 0.3102495016 0.0112020090 652.6903
222 -154.1938197124 0.108E-03 0.3102879908 0.0112056720 659.2977
251 -154.1938377720 0.997E-04 0.3104319545 0.0112080346 667.0517
260 -154.1938422426 0.965E-04 0.3104295597 0.0112095663 668.1498
266 -154.1938469950 0.950E-04 0.3104962264 0.0112092592 672.3836
272 -154.1938518212 0.933E-04 0.3105159092 0.0112102530 683.9982
285 -154.1938441441 0.894E-04 0.3104764200 0.0112088462 688.8081
290 -154.1938407978 0.883E-04 0.3104529278 0.0112083418 695.1909
298 -154.1938375680 0.872E-04 0.3104140588 0.0112083470 697.5596
299 -154.1938298009 0.872E-04 0.3103660513 0.0112070069 715.3757
302 -154.1938219938 0.865E-04 0.3103248608 0.0112054311 720.9246
========== ================= =========== =============== =============== =================
n_d = 1786808
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.320362 GB ] [ VIRT MEM : 11.116276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1727.630629 s ] [ CPU TIME: 118751.868130 s ] <<<<< ..
* Number of generators 1755280
.. >>>>> [ RES MEM : 4.320362 GB ] [ VIRT MEM : 11.116276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1727.634864 s ] [ CPU TIME: 118752.168526 s ] <<<<< ..
* Number of selectors 1755280
* Number of comb teeth 100
* pt2_n_tasks_max 176
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9044582533636145
Summary at N_det = 1786808
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.13632623
# PT2 -0.05748740 0.00008549
# rPT2 -0.05685045 0.00008454
#
# E+PT2 -154.19381363 0.00008549
# E+rPT2 -154.19317668 0.00008454
# ============ =============================
N_det = 1786808
N_states = 1
N_sop = 94898
* State 1
< S^2 > = 3.990811321949299E-012
E = -154.136326234071
Variance = 0.310277290695686
PT norm = 0.105848772963464
PT2 = -5.748739660986214E-002
rPT2 = -5.685044632757664E-002
E+PT2 = -154.193813630681 +/- 8.549219649125962E-005
E+rPT2 = -154.193176680399 +/- 8.454495793290449E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -556.032218825293
Vee = 148.878180105153
Vecp = 0.000000000000000E+000
T = 154.149366325331
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0610 -154.20160144
-0.0659 -154.20180544
-0.0722 -154.20095896
-0.0823 -154.20367431
-0.0922 -154.21634881
-0.1032 -154.22468492
-0.1259 -154.22316369
=========== ===================
* Number of unique beta determinants 372305
* Number of unique alpha determinants 372305
.. >>>>> [ RES MEM : 4.350323 GB ] [ VIRT MEM : 11.291336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1784.823080 s ] [ CPU TIME: 122715.401147 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 3573617
* Number of threads for diagonalization 72
* Memory(Gb) 5.839314155280590
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1363262343 0.000000 0.775E-03
2 -154.1395773914 0.000000 0.558E-04
3 -154.1396473598 0.000000 0.894E-05
4 -154.1396594065 0.000000 0.551E-06
5 -154.1396608070 0.000000 0.117E-06
6 -154.1396610534 0.000000 0.213E-07
7 -154.1396611270 0.000000 0.959E-08
8 -154.1396611852 0.000000 0.770E-08
9 -154.1396612093 0.000000 0.184E-08
10 -154.1396612137 0.000000 0.277E-09
11 -154.1396612144 0.000000 0.419E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.256298 GB ] [ VIRT MEM : 15.677101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2410.036050 s ] [ CPU TIME: 164308.861714 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.741859 GB ] [ VIRT MEM : 11.682949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2410.410284 s ] [ CPU TIME: 164315.834692 s ] <<<<< ..
* Energy of state 1 -154.1396612143669
* S^2 of state 1 0.3502033148304123E-10
* Saved determinants 3573617
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.020142 GB ] [ VIRT MEM : 10.811108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2449.085805 s ] [ CPU TIME: 164823.187331 s ] <<<<< ..
* Number of generators 3495799
.. >>>>> [ RES MEM : 4.020142 GB ] [ VIRT MEM : 10.811108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2449.093703 s ] [ CPU TIME: 164823.755056 s ] <<<<< ..
* Number of selectors 3495799
* Number of comb teeth 100
* pt2_n_tasks_max 350
* PT2 Energy denominator -154.1396612143669
.. >>>>> [ RES MEM : 4.584694 GB ] [ VIRT MEM : 11.378502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2451.249567 s ] [ CPU TIME: 164938.421670 s ] <<<<< ..
* Number of generators 3495799
.. >>>>> [ RES MEM : 4.584694 GB ] [ VIRT MEM : 11.378502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2451.257425 s ] [ CPU TIME: 164938.986820 s ] <<<<< ..
* Number of selectors 3495799
* Number of comb teeth 100
* pt2_n_tasks_max 350
* Number of tasks 3778530
* Number of fragmented tasks 7843
* Number of threads for PT2 72
* Memory (Gb) 9.537262047566474
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1948578213 0.172E-02 0.2994455364 0.0106954628 298.0211
4 -154.1938660619 0.172E-02 0.2947375861 0.0104841327 337.8847
5 -154.1935639954 0.139E-02 0.2934905263 0.0104127240 390.7947
6 -154.1935960986 0.115E-02 0.2937783608 0.0104109014 438.1158
8 -154.1934192404 0.854E-03 0.2928515797 0.0103743493 455.5017
9 -154.1939013587 0.902E-03 0.2960238141 0.0104490577 470.8100
11 -154.1940262334 0.711E-03 0.2967485068 0.0104706881 471.9027
12 -154.1941656138 0.640E-03 0.2971511718 0.0105079984 508.3737
14 -154.1943663796 0.566E-03 0.2984340022 0.0105416480 581.3427
18 -154.1946879207 0.511E-03 0.3002776899 0.0105983131 592.8058
19 -154.1947907481 0.488E-03 0.3008988706 0.0106153114 600.9156
20 -154.1948212660 0.464E-03 0.3010370446 0.0106209894 688.6897
27 -154.1945511261 0.348E-03 0.2997087392 0.0105695608 740.1295
29 -154.1944003427 0.340E-03 0.2986609178 0.0105478935 766.9367
34 -154.1941443986 0.326E-03 0.2970980922 0.0105052023 794.1019
35 -154.1942388274 0.330E-03 0.2975769440 0.0105241664 820.7767
39 -154.1943697896 0.354E-03 0.2979858631 0.0105586635 828.2383
41 -154.1942966182 0.356E-03 0.2975785420 0.0105458070 841.2797
42 -154.1943489032 0.351E-03 0.2979531746 0.0105529000 852.2613
43 -154.1943279721 0.346E-03 0.2980318604 0.0105416642 933.2119
50 -154.1942017372 0.313E-03 0.2973571480 0.0105160643 959.8607
58 -154.1940674811 0.279E-03 0.2964225858 0.0104974864 960.8722
63 -154.1938986112 0.265E-03 0.2954368151 0.0104672058 974.3209
65 -154.1939580676 0.261E-03 0.2958833969 0.0104750983 976.4632
69 -154.1939668471 0.246E-03 0.2959135015 0.0104766311 1053.8181
92 -154.1941213528 0.194E-03 0.2968650318 0.0105014644 1062.9617
98 -154.1940777005 0.187E-03 0.2965627589 0.0104951425 1081.7960
103 -154.1939518678 0.184E-03 0.2957770497 0.0104741806 1088.6137
105 -154.1939649509 0.185E-03 0.2958120765 0.0104775853 1096.2169
107 -154.1939723251 0.182E-03 0.2958541023 0.0104789173 1112.6247
113 -154.1939338426 0.177E-03 0.2956664822 0.0104711687 1121.6766
114 -154.1939283488 0.176E-03 0.2956289880 0.0104702783 1125.8327
117 -154.1939564287 0.171E-03 0.2957659503 0.0104754412 1135.8760
120 -154.1939432911 0.168E-03 0.2956672644 0.0104736341 1152.2007
124 -154.1939150586 0.162E-03 0.2955122469 0.0104683177 1177.1408
131 -154.1939290280 0.156E-03 0.2956309573 0.0104699910 1183.4570
134 -154.1939012534 0.156E-03 0.2955015160 0.0104642850 1189.0518
136 -154.1939150683 0.151E-03 0.2955950024 0.0104659673 1192.1728
137 -154.1939108387 0.150E-03 0.2955828323 0.0104648623 1195.1827
138 -154.1938956458 0.150E-03 0.2954917463 0.0104621948 1206.2808
142 -154.1938998156 0.149E-03 0.2955521994 0.0104615978 1227.2527
144 -154.1938926315 0.148E-03 0.2955664594 0.0104587067 1239.2237
149 -154.1939533842 0.143E-03 0.2958151661 0.0104734136 1241.8477
151 -154.1939407878 0.141E-03 0.2957332163 0.0104714841 1250.9159
154 -154.1939046722 0.139E-03 0.2955292945 0.0104649918 1272.9427
168 -154.1938731181 0.130E-03 0.2954238051 0.0104562112 1285.9671
170 -154.1938607421 0.129E-03 0.2953617090 0.0104536772 1292.1017
171 -154.1938865083 0.130E-03 0.2954910645 0.0104590155 1308.0607
175 -154.1938756700 0.127E-03 0.2954707736 0.0104557965 1314.5737
181 -154.1938667368 0.127E-03 0.2954384799 0.0104536343 1327.2553
182 -154.1938662018 0.126E-03 0.2954298850 0.0104537324 1340.4907
189 -154.1938740433 0.122E-03 0.2955024527 0.0104542054 1343.0237
190 -154.1938832586 0.122E-03 0.2955658362 0.0104554860 1347.1767
192 -154.1938789354 0.121E-03 0.2955622996 0.0104540700 1358.1909
193 -154.1938845465 0.120E-03 0.2956138538 0.0104544518 1365.1617
195 -154.1938928075 0.119E-03 0.2956722577 0.0104556399 1374.1077
198 -154.1938796160 0.118E-03 0.2955616226 0.0104542211 1385.2417
207 -154.1938967320 0.116E-03 0.2956771824 0.0104569174 1387.6837
215 -154.1938951123 0.113E-03 0.2956515325 0.0104570180 1393.5368
218 -154.1938975477 0.112E-03 0.2956758080 0.0104571041 1401.6947
220 -154.1939119378 0.112E-03 0.2957558989 0.0104596998 1413.2647
227 -154.1939020612 0.110E-03 0.2957366183 0.0104569783 1427.9050
228 -154.1938992635 0.109E-03 0.2957239590 0.0104563804 1429.2087
229 -154.1938898042 0.109E-03 0.2956659598 0.0104547928 1431.8690
236 -154.1939071311 0.105E-03 0.2958138449 0.0104564998 1437.7976
237 -154.1939089830 0.104E-03 0.2958234721 0.0104568462 1450.4108
245 -154.1939381093 0.102E-03 0.2959617404 0.0104631805 1459.9451
248 -154.1939505625 0.102E-03 0.2960434891 0.0104651687 1463.3514
256 -154.1939294212 0.102E-03 0.2959192715 0.0104613362 1471.7271
260 -154.1939348319 0.101E-03 0.2959595101 0.0104622323 1481.1279
264 -154.1939475094 0.100E-03 0.2960540180 0.0104638722 1483.3251
266 -154.1939507169 0.993E-04 0.2960521246 0.0104650276 1484.8499
267 -154.1939493138 0.989E-04 0.2960450020 0.0104647880 1491.4034
========== ================= =========== =============== =============== =================
n_d = 3573617
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.552849 GB ] [ VIRT MEM : 12.966068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3955.266495 s ] [ CPU TIME: 270026.879129 s ] <<<<< ..
* Number of generators 3495799
.. >>>>> [ RES MEM : 5.552849 GB ] [ VIRT MEM : 12.966068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3955.274394 s ] [ CPU TIME: 270026.886953 s ] <<<<< ..
* Number of selectors 3495799
* Number of comb teeth 100
* pt2_n_tasks_max 350
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9097386139262604
Summary at N_det = 3573617
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.13966121
# PT2 -0.05428982 0.00009699
# rPT2 -0.05372761 0.00009598
#
# E+PT2 -154.19395104 0.00009699
# E+rPT2 -154.19338882 0.00009598
# ============ =============================
N_det = 3573617
N_states = 1
N_sop = 150271
* State 1
< S^2 > = 3.502033148304123E-011
E = -154.139661214367
Variance = 0.296093158168913
PT norm = 0.102294344571948
PT2 = -5.428982116559436E-002
rPT2 = -5.372760832994340E-002
E+PT2 = -154.193951035532 +/- 9.698715194633031E-005
E+rPT2 = -154.193388822697 +/- 9.598277542515634E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -556.035394704965
Vee = 148.870692738561
Vecp = 0.000000000000000E+000
T = 154.156694591300
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0569 -154.19703868
-0.0610 -154.19965914
-0.0659 -154.20067246
-0.0722 -154.20050102
-0.0823 -154.20284001
-0.0922 -154.21356924
-0.1032 -154.22131324
=========== ===================
* Number of unique beta determinants 646975
* Number of unique alpha determinants 646975
.. >>>>> [ RES MEM : 5.539436 GB ] [ VIRT MEM : 13.053104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4140.724523 s ] [ CPU TIME: 282886.756645 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 7147291
* Number of threads for diagonalization 72
* Memory(Gb) 11.39015038311481
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1396612151 0.000000 0.789E-03
2 -154.1430792815 0.000000 0.585E-04
3 -154.1431529844 0.000000 0.898E-05
4 -154.1431647089 0.000000 0.589E-06
5 -154.1431661001 0.000000 0.125E-06
6 -154.1431663706 0.000000 0.246E-07
7 -154.1431664515 0.000000 0.100E-07
8 -154.1431665124 0.000000 0.796E-08
9 -154.1431665384 0.000000 0.241E-08
10 -154.1431665441 0.000000 0.484E-09
11 -154.1431665454 0.000000 0.759E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.279396 GB ] [ VIRT MEM : 21.746571 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6183.560168 s ] [ CPU TIME: 421534.641255 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.037212 GB ] [ VIRT MEM : 13.544895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6184.277428 s ] [ CPU TIME: 421541.303730 s ] <<<<< ..
* Energy of state 1 -154.1431665453634
* S^2 of state 1 0.4362828489492258E-10
* Saved determinants 7147291
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.067730 GB ] [ VIRT MEM : 13.571754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6260.851817 s ] [ CPU TIME: 422499.304250 s ] <<<<< ..
* Number of generators 6984614
.. >>>>> [ RES MEM : 6.067730 GB ] [ VIRT MEM : 13.571754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6260.867357 s ] [ CPU TIME: 422500.421028 s ] <<<<< ..
* Number of selectors 6984614
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1431665453634
.. >>>>> [ RES MEM : 7.211411 GB ] [ VIRT MEM : 14.719219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6265.583377 s ] [ CPU TIME: 422725.993713 s ] <<<<< ..
* Number of generators 6984614
.. >>>>> [ RES MEM : 7.211411 GB ] [ VIRT MEM : 14.719219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6265.598152 s ] [ CPU TIME: 422726.008396 s ] <<<<< ..
* Number of selectors 6984614
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 7290910
* Number of fragmented tasks 7932
* Number of threads for PT2 72
* Memory (Gb) 9.899258985295893
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1935688929 0.248E-03 0.2775975248 0.0096199386 424.2220
4 -154.1938444015 0.410E-03 0.2786600489 0.0096896519 509.9172
5 -154.1931889456 0.762E-03 0.2750067831 0.0095681647 590.3370
7 -154.1934965555 0.579E-03 0.2762661413 0.0096491235 675.4740
8 -154.1934174617 0.490E-03 0.2763047445 0.0096138640 709.5131
9 -154.1933743909 0.459E-03 0.2759778672 0.0096074528 756.4068
11 -154.1932990913 0.424E-03 0.2751114786 0.0096069928 773.7912
12 -154.1932748796 0.369E-03 0.2750189676 0.0096027427 803.8662
13 -154.1935858390 0.439E-03 0.2770561763 0.0096503354 836.2453
14 -154.1936664506 0.414E-03 0.2771173803 0.0096774162 873.4410
15 -154.1937172700 0.401E-03 0.2773991551 0.0096870459 875.9149
17 -154.1937583690 0.359E-03 0.2776325830 0.0096937271 953.3741
18 -154.1937401819 0.339E-03 0.2776229955 0.0096867945 960.0549
19 -154.1938000614 0.343E-03 0.2782750755 0.0096855582 1008.5159
20 -154.1938169730 0.326E-03 0.2787381339 0.0096756734 1036.5625
24 -154.1938286004 0.278E-03 0.2790169064 0.0096704583 1076.7400
27 -154.1939606494 0.270E-03 0.2800000170 0.0096874293 1119.0759
28 -154.1940738264 0.268E-03 0.2806110994 0.0097083658 1186.8790
29 -154.1941659718 0.274E-03 0.2810575249 0.0097267583 1207.2650
30 -154.1941439151 0.266E-03 0.2809924284 0.0097203446 1258.2691
32 -154.1941636931 0.253E-03 0.2810207017 0.0097250593 1264.6892
33 -154.1942339840 0.255E-03 0.2813831699 0.0097394542 1276.6240
34 -154.1942261818 0.247E-03 0.2813187608 0.0097395041 1372.1015
40 -154.1943648511 0.231E-03 0.2820432437 0.0097686780 1380.0340
42 -154.1942441487 0.236E-03 0.2815248607 0.0097406986 1454.5438
43 -154.1942839264 0.234E-03 0.2816800498 0.0097499099 1472.8403
47 -154.1941320113 0.224E-03 0.2807723123 0.0097259314 1510.5515
49 -154.1941102437 0.218E-03 0.2806635028 0.0097218443 1515.2469
50 -154.1941207170 0.213E-03 0.2807589542 0.0097227321 1549.8411
54 -154.1941852204 0.209E-03 0.2810392757 0.0097367465 1587.3804
55 -154.1941667994 0.206E-03 0.2810480612 0.0097303329 1600.8174
58 -154.1941461604 0.201E-03 0.2809915966 0.0097248508 1646.1194
63 -154.1941605333 0.198E-03 0.2813741666 0.0097178338 1672.0245
67 -154.1941565565 0.199E-03 0.2814061027 0.0097151696 1694.2145
69 -154.1940806094 0.202E-03 0.2808738655 0.0097046626 1702.4739
73 -154.1941425788 0.204E-03 0.2812376343 0.0097156297 1735.4039
81 -154.1942954653 0.215E-03 0.2821189241 0.0097424543 1742.7068
84 -154.1942209980 0.203E-03 0.2816456093 0.0097305888 1750.3598
85 -154.1942232435 0.200E-03 0.2815959940 0.0097330868 1772.6583
87 -154.1941995408 0.196E-03 0.2814075182 0.0097305376 1787.3785
89 -154.1941799936 0.192E-03 0.2812901702 0.0097273521 1797.7984
92 -154.1941908481 0.187E-03 0.2813645269 0.0097294039 1810.4264
93 -154.1941849603 0.185E-03 0.2812996244 0.0097291269 1847.2320
97 -154.1941062817 0.186E-03 0.2808043089 0.0097163213 1855.4425
98 -154.1941275356 0.183E-03 0.2809167788 0.0097202678 1859.0999
101 -154.1941941613 0.178E-03 0.2812876628 0.0097322124 1871.4621
104 -154.1941819447 0.173E-03 0.2812982372 0.0097273004 1888.8095
105 -154.1941892054 0.172E-03 0.2813363637 0.0097286742 1903.1801
111 -154.1941709303 0.171E-03 0.2811457170 0.0097278641 1934.3871
115 -154.1941728080 0.163E-03 0.2811638627 0.0097276079 1942.2194
119 -154.1941354466 0.161E-03 0.2809859355 0.0097198578 1943.5541
120 -154.1941447276 0.160E-03 0.2810084521 0.0097223674 1957.0773
121 -154.1941453343 0.159E-03 0.2809854043 0.0097232323 1959.2232
122 -154.1941275521 0.159E-03 0.2808930147 0.0097195830 1975.7783
124 -154.1941546057 0.158E-03 0.2810383930 0.0097246249 1982.8441
126 -154.1941496201 0.157E-03 0.2809864502 0.0097244270 2018.1650
127 -154.1941679295 0.154E-03 0.2811182411 0.0097269586 2021.3626
131 -154.1941596463 0.151E-03 0.2810568379 0.0097260639 2034.4946
134 -154.1941657598 0.150E-03 0.2810802696 0.0097273794 2052.0018
137 -154.1941775575 0.145E-03 0.2811983508 0.0097278304 2065.2420
139 -154.1942385710 0.149E-03 0.2815478201 0.0097387080 2067.0248
142 -154.1942287763 0.147E-03 0.2815638602 0.0097344240 2092.1206
143 -154.1942483114 0.147E-03 0.2816941640 0.0097373861 2095.0524
145 -154.1942565430 0.146E-03 0.2817298975 0.0097391140 2108.7456
146 -154.1942397251 0.146E-03 0.2816359498 0.0097360440 2112.2944
147 -154.1942236481 0.144E-03 0.2815375385 0.0097335701 2123.9724
151 -154.1941888195 0.142E-03 0.2813143178 0.0097280136 2126.5792
152 -154.1942160414 0.143E-03 0.2814692594 0.0097328341 2149.6678
153 -154.1942049453 0.143E-03 0.2814033172 0.0097308080 2163.1010
156 -154.1941879284 0.144E-03 0.2812644910 0.0097293119 2170.1340
159 -154.1941816922 0.142E-03 0.2812861961 0.0097260455 2182.7268
161 -154.1941965768 0.141E-03 0.2813716389 0.0097286759 2201.5470
162 -154.1942177889 0.141E-03 0.2815013374 0.0097322040 2210.7912
165 -154.1942405308 0.140E-03 0.2816699392 0.0097349683 2215.0251
167 -154.1942271345 0.141E-03 0.2815885037 0.0097325661 2224.6253
169 -154.1942382828 0.139E-03 0.2816914207 0.0097334326 2231.9629
171 -154.1942306237 0.138E-03 0.2816518556 0.0097319694 2242.6109
172 -154.1942235644 0.137E-03 0.2816223213 0.0097304857 2247.8525
173 -154.1942361040 0.137E-03 0.2816914012 0.0097328044 2267.2494
176 -154.1942589533 0.135E-03 0.2818099164 0.0097372595 2282.5430
186 -154.1942758287 0.131E-03 0.2818944950 0.0097403843 2323.6791
192 -154.1942910392 0.130E-03 0.2820155054 0.0097421331 2349.0265
194 -154.1942741551 0.131E-03 0.2819139411 0.0097392525 2365.0486
198 -154.1942610970 0.129E-03 0.2817780277 0.0097387486 2367.4801
201 -154.1942720726 0.128E-03 0.2818438845 0.0097406205 2387.1560
213 -154.1942604892 0.122E-03 0.2817463764 0.0097394022 2388.7878
214 -154.1942500026 0.122E-03 0.2816839449 0.0097376053 2403.1427
216 -154.1942517867 0.121E-03 0.2816834161 0.0097382030 2420.3279
220 -154.1942691594 0.120E-03 0.2817640681 0.0097417768 2422.0909
221 -154.1942755867 0.120E-03 0.2818021380 0.0097429377 2428.9083
223 -154.1942662147 0.119E-03 0.2817845585 0.0097403527 2431.3869
226 -154.1942584029 0.119E-03 0.2817133414 0.0097395903 2448.9173
228 -154.1942583608 0.118E-03 0.2817045491 0.0097397929 2464.9410
229 -154.1942623467 0.117E-03 0.2817249782 0.0097405856 2472.2786
231 -154.1942370531 0.118E-03 0.2815825751 0.0097360698 2479.5629
237 -154.1942102623 0.115E-03 0.2814259089 0.0097315198 2485.7280
242 -154.1941993425 0.114E-03 0.2813713383 0.0097292569 2497.6896
245 -154.1941785840 0.112E-03 0.2812599738 0.0097253622 2506.8260
248 -154.1941752121 0.111E-03 0.2812298924 0.0097250532 2507.8789
251 -154.1941911696 0.110E-03 0.2813125034 0.0097282220 2509.2038
252 -154.1941871560 0.110E-03 0.2812823158 0.0097276806 2520.6051
254 -154.1942076020 0.111E-03 0.2813853039 0.0097317089 2522.8649
258 -154.1942097239 0.109E-03 0.2814103067 0.0097317605 2538.2300
259 -154.1942130276 0.109E-03 0.2814200635 0.0097325387 2542.7899
263 -154.1942227726 0.108E-03 0.2814851305 0.0097340353 2548.2779
264 -154.1942256381 0.107E-03 0.2814853560 0.0097349760 2559.6999
266 -154.1942327999 0.107E-03 0.2815291612 0.0097361610 2565.8519
267 -154.1942285884 0.106E-03 0.2815022107 0.0097354513 2575.8319
271 -154.1942473270 0.105E-03 0.2816042087 0.0097391256 2583.6731
272 -154.1942410853 0.105E-03 0.2815712617 0.0097379685 2597.2722
275 -154.1942474073 0.104E-03 0.2816222996 0.0097387776 2612.0496
284 -154.1942425032 0.102E-03 0.2815941312 0.0097376312 2615.4573
285 -154.1942410129 0.102E-03 0.2815856806 0.0097373318 2637.4309
294 -154.1942356688 0.993E-04 0.2815367770 0.0097367943 2653.9615
298 -154.1942341659 0.985E-04 0.2815211974 0.0097367910 2656.8186
299 -154.1942326843 0.981E-04 0.2815048963 0.0097366990 2676.5519
307 -154.1942215730 0.953E-04 0.2814356415 0.0097348342 2695.8217
========== ================= =========== =============== =============== =================
n_d = 7147291
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.415424 GB ] [ VIRT MEM : 13.850464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8988.347580 s ] [ CPU TIME: 611405.474545 s ] <<<<< ..
* Number of generators 6984614
.. >>>>> [ RES MEM : 7.415424 GB ] [ VIRT MEM : 13.850464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8988.362789 s ] [ CPU TIME: 611405.489662 s ] <<<<< ..
* Number of selectors 6984614
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9150994636089250
Summary at N_det = 7147291
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.14316655
# PT2 -0.05105803 0.00009445
# rPT2 -0.05056575 0.00009354
#
# E+PT2 -154.19422457 0.00009445
# E+rPT2 -154.19373230 0.00009354
# ============ =============================
N_det = 7147291
N_states = 1
N_sop = 249967
* State 1
< S^2 > = 4.362828489492258E-011
E = -154.143166545363
Variance = 0.281451155726504
PT norm = 9.866793312539783E-002
PT2 = -5.105802823857599E-002
rPT2 = -5.056575238350862E-002
E+PT2 = -154.194224573602 +/- 9.445129190675179E-005
E+rPT2 = -154.193732297747 +/- 9.354064000557858E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -556.038293438060
Vee = 148.862423386686
Vecp = 0.000000000000000E+000
T = 154.164357345273
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0537 -154.19922530
-0.0569 -154.19818366
-0.0610 -154.19928593
-0.0659 -154.20014249
-0.0722 -154.20019859
-0.0823 -154.20220991
-0.0922 -154.21144024
=========== ===================
* Number of unique beta determinants 1043636
* Number of unique alpha determinants 1043636
.. >>>>> [ RES MEM : 8.708576 GB ] [ VIRT MEM : 16.964775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9718.454496 s ] [ CPU TIME: 662169.478189 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 14294596
* Number of threads for diagonalization 72
* Memory(Gb) 22.04072834923863
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1431665460 0.000000 0.975E-03
2 -154.1475841750 0.000000 0.892E-04
3 -154.1476853201 0.000000 0.116E-04
4 -154.1477011302 0.000000 0.901E-06
5 -154.1477031284 0.000000 0.206E-06
6 -154.1477035710 0.000000 0.302E-07
7 -154.1477036523 0.000000 0.669E-08
8 -154.1477036851 0.000000 0.497E-08
9 -154.1477037024 0.000000 0.141E-08
10 -154.1477037060 0.000000 0.279E-09
11 -154.1477037068 0.000000 0.630E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 24.363640 GB ] [ VIRT MEM : 34.525864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17717.290437 s ] [ CPU TIME: 1215494.399703 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.879341 GB ] [ VIRT MEM : 18.123016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17718.716610 s ] [ CPU TIME: 1215501.307188 s ] <<<<< ..
* Energy of state 1 -154.1477037067665
* S^2 of state 1 0.4703266546588722E-10
* Saved determinants 14294596
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.729733 GB ] [ VIRT MEM : 15.979668 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17874.964683 s ] [ CPU TIME: 1217416.493802 s ] <<<<< ..
* Number of generators 13996669
.. >>>>> [ RES MEM : 8.729733 GB ] [ VIRT MEM : 15.979668 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17874.996493 s ] [ CPU TIME: 1217418.746349 s ] <<<<< ..
* Number of selectors 13996669
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1477037067665
.. >>>>> [ RES MEM : 11.310444 GB ] [ VIRT MEM : 18.568558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17885.002471 s ] [ CPU TIME: 1217859.574176 s ] <<<<< ..
* Number of generators 13996669
.. >>>>> [ RES MEM : 11.310444 GB ] [ VIRT MEM : 18.568558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17885.032602 s ] [ CPU TIME: 1217859.604191 s ] <<<<< ..
* Number of selectors 13996669
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 14303513
* Number of fragmented tasks 8003
* Number of threads for PT2 72
* Memory (Gb) 10.62168121200055
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1954209461 0.119E-02 0.2699372096 0.0088882823 661.6486
4 -154.1957109362 0.767E-03 0.2697695100 0.0089962350 740.4555
5 -154.1962408050 0.741E-03 0.2727078202 0.0090942636 907.6936
6 -154.1962072386 0.577E-03 0.2723518230 0.0090931729 992.0686
7 -154.1959177238 0.578E-03 0.2702870613 0.0090530417 1047.7727
8 -154.1953366294 0.783E-03 0.2664900144 0.0089613298 1087.7225
9 -154.1949291513 0.794E-03 0.2642603232 0.0088848702 1207.1005
11 -154.1944872071 0.687E-03 0.2612701587 0.0088177169 1271.1877
12 -154.1945142025 0.589E-03 0.2612906610 0.0088259950 1339.4116
13 -154.1946693230 0.565E-03 0.2623313368 0.0088476572 1354.9715
14 -154.1946879678 0.522E-03 0.2625292235 0.0088478221 1418.9230
15 -154.1947559452 0.491E-03 0.2626774471 0.0088672059 1479.2147
17 -154.1945727456 0.473E-03 0.2616566898 0.0088320644 1525.2029
18 -154.1945718271 0.445E-03 0.2616576126 0.0088327725 1533.1836
19 -154.1947496836 0.452E-03 0.2625893773 0.0088678024 1655.4595
20 -154.1947540599 0.428E-03 0.2627061051 0.0088657533 1716.1025
22 -154.1947134042 0.403E-03 0.2624856100 0.0088597796 1726.6455
23 -154.1946525937 0.390E-03 0.2619553775 0.0088543662 1740.2677
24 -154.1946193426 0.375E-03 0.2618870137 0.0088443187 1827.8405
27 -154.1946753484 0.344E-03 0.2625871570 0.0088429048 1906.7075
28 -154.1946387702 0.331E-03 0.2623935460 0.0088354870 1984.5655
29 -154.1947563369 0.341E-03 0.2631038369 0.0088559807 2033.4016
30 -154.1946691794 0.341E-03 0.2625642766 0.0088411175 2074.3998
32 -154.1947118043 0.334E-03 0.2628943083 0.0088471985 2160.1146
34 -154.1946551017 0.316E-03 0.2625507220 0.0088371839 2219.9013
35 -154.1946270382 0.299E-03 0.2625272713 0.0088250339 2256.1465
39 -154.1948165384 0.288E-03 0.2634408651 0.0088657352 2278.6985
40 -154.1948148057 0.280E-03 0.2633283434 0.0088683753 2365.8440
41 -154.1948456718 0.275E-03 0.2634657289 0.0088755919 2371.9780
42 -154.1948393147 0.264E-03 0.2634046303 0.0088758040 2450.3505
43 -154.1948021194 0.260E-03 0.2631603321 0.0088703055 2488.3966
45 -154.1948211689 0.255E-03 0.2631061887 0.0088786456 2512.9401
47 -154.1948381242 0.242E-03 0.2633528953 0.0088769684 2580.5433
48 -154.1947805950 0.244E-03 0.2630748028 0.0088650964 2607.3380
50 -154.1948224599 0.235E-03 0.2632481064 0.0088743655 2655.1339
52 -154.1947494763 0.242E-03 0.2628456495 0.0088609744 2661.4135
54 -154.1947908885 0.234E-03 0.2630836153 0.0088687662 2688.3733
58 -154.1947782158 0.220E-03 0.2630118105 0.0088668757 2781.4112
61 -154.1947355297 0.214E-03 0.2628323360 0.0088566873 2860.4846
69 -154.1947262826 0.197E-03 0.2626839056 0.0088579064 2864.7591
70 -154.1946995264 0.196E-03 0.2625110764 0.0088536998 2934.7966
75 -154.1946449283 0.190E-03 0.2620188161 0.0088492130 2940.1892
77 -154.1946094886 0.187E-03 0.2617792774 0.0088436356 2968.8773
80 -154.1945803227 0.182E-03 0.2615720707 0.0088393748 2987.2513
81 -154.1945659153 0.184E-03 0.2615128445 0.0088360470 2991.8370
82 -154.1945890663 0.184E-03 0.2616196198 0.0088410354 3021.4547
84 -154.1946094081 0.180E-03 0.2617808836 0.0088437309 3028.3958
86 -154.1946362919 0.177E-03 0.2619577584 0.0088481718 3047.3583
87 -154.1946543766 0.178E-03 0.2620875639 0.0088499933 3077.6372
88 -154.1946540998 0.176E-03 0.2620972730 0.0088495978 3081.1058
89 -154.1946545043 0.174E-03 0.2621115649 0.0088492122 3088.8328
90 -154.1946925081 0.176E-03 0.2623420793 0.0088558879 3096.1841
91 -154.1947014906 0.174E-03 0.2623566060 0.0088585050 3126.0929
92 -154.1946874524 0.173E-03 0.2622439880 0.0088566419 3140.7916
93 -154.1947383152 0.173E-03 0.2625415227 0.0088654017 3143.3117
96 -154.1948116827 0.179E-03 0.2629436525 0.0088793457 3161.5624
97 -154.1948348678 0.178E-03 0.2630871515 0.0088833821 3203.6100
103 -154.1948477841 0.168E-03 0.2631209689 0.0088860231 3228.8219
104 -154.1948596769 0.167E-03 0.2631927639 0.0088879646 3260.6510
105 -154.1948681112 0.166E-03 0.2632775598 0.0088884311 3265.5466
107 -154.1948800224 0.162E-03 0.2633353908 0.0088908364 3296.9771
110 -154.1949143888 0.160E-03 0.2635215350 0.0088971219 3312.0665
111 -154.1948889649 0.160E-03 0.2633792448 0.0088923310 3318.8715
113 -154.1948786322 0.155E-03 0.2633410857 0.0088902167 3322.7443
114 -154.1948792445 0.154E-03 0.2633127434 0.0088911461 3362.9828
115 -154.1948966416 0.154E-03 0.2633587257 0.0088959229 3365.9193
118 -154.1948893078 0.154E-03 0.2633010401 0.0088950196 3401.9136
120 -154.1949325067 0.155E-03 0.2635225041 0.0089035247 3421.7538
124 -154.1949547810 0.155E-03 0.2636517494 0.0089070301 3432.6120
125 -154.1949452552 0.154E-03 0.2636005547 0.0089050633 3462.9970
126 -154.1949423880 0.153E-03 0.2635807089 0.0089046259 3475.3541
127 -154.1949306083 0.152E-03 0.2634964634 0.0089028587 3487.0776
128 -154.1949352832 0.149E-03 0.2635298743 0.0089032218 3493.8568
129 -154.1949241580 0.148E-03 0.2634696718 0.0089011521 3514.0952
131 -154.1949221042 0.150E-03 0.2634813866 0.0089001340 3525.3906
135 -154.1949482841 0.146E-03 0.2636113612 0.0089055118 3537.1566
136 -154.1949642575 0.146E-03 0.2637044706 0.0089084453 3562.7625
137 -154.1949467984 0.146E-03 0.2636017581 0.0089052978 3566.0225
138 -154.1949308784 0.143E-03 0.2635003700 0.0089026626 3609.8019
139 -154.1949347669 0.142E-03 0.2635135728 0.0089035736 3626.9986
143 -154.1949387765 0.148E-03 0.2635336358 0.0089043134 3630.5330
144 -154.1949367486 0.147E-03 0.2635645374 0.0089028385 3633.9578
145 -154.1949482271 0.147E-03 0.2636363272 0.0089047395 3644.1264
148 -154.1949487742 0.144E-03 0.2636418721 0.0089046541 3658.2378
149 -154.1949352334 0.144E-03 0.2635604969 0.0089023784 3732.1025
154 -154.1949214955 0.141E-03 0.2634823140 0.0088999794 3734.3699
155 -154.1949121770 0.141E-03 0.2634518971 0.0088977216 3750.8095
158 -154.1949368677 0.140E-03 0.2635876124 0.0089022030 3774.9920
160 -154.1949365083 0.139E-03 0.2635731034 0.0089023995 3778.6898
162 -154.1949441514 0.138E-03 0.2636489792 0.0089028543 3794.4169
163 -154.1949505401 0.137E-03 0.2636758640 0.0089042940 3834.1433
167 -154.1949319796 0.135E-03 0.2635899764 0.0089007546 3838.1938
169 -154.1949258452 0.136E-03 0.2635681517 0.0088993986 3852.7352
170 -154.1949142410 0.135E-03 0.2634859525 0.0088977326 3873.7945
171 -154.1949168312 0.135E-03 0.2634780159 0.0088988312 3880.7617
172 -154.1949198175 0.134E-03 0.2634918770 0.0088993316 3892.8215
173 -154.1949174395 0.133E-03 0.2634754724 0.0088990356 3919.0340
176 -154.1949123360 0.131E-03 0.2634366722 0.0088983077 3948.7218
177 -154.1949129458 0.130E-03 0.2634364689 0.0088985426 3967.3934
181 -154.1948811193 0.128E-03 0.2632612626 0.0088925578 4004.6648
187 -154.1948197653 0.124E-03 0.2629328405 0.0088807430 4014.7129
188 -154.1948172402 0.124E-03 0.2629373303 0.0088797771 4028.8454
191 -154.1948067483 0.122E-03 0.2628787432 0.0088778569 4061.4408
193 -154.1947778868 0.123E-03 0.2627001596 0.0088731410 4075.4700
196 -154.1947754665 0.121E-03 0.2627056908 0.0088722180 4081.5126
197 -154.1947645229 0.121E-03 0.2626425128 0.0088702685 4082.8856
198 -154.1947771886 0.121E-03 0.2627080164 0.0088727213 4088.7457
201 -154.1947383601 0.122E-03 0.2624724041 0.0088660588 4112.7053
203 -154.1947559028 0.121E-03 0.2625678858 0.0088693772 4138.5685
208 -154.1947740420 0.115E-03 0.2626638609 0.0088727721 4153.5534
212 -154.1947697947 0.115E-03 0.2626157796 0.0088725976 4156.7809
215 -154.1947496676 0.114E-03 0.2624969172 0.0088690902 4162.6139
216 -154.1947465925 0.115E-03 0.2624663398 0.0088687613 4199.0946
218 -154.1947516579 0.114E-03 0.2624967449 0.0088696313 4211.5991
221 -154.1947445620 0.114E-03 0.2624484725 0.0088686952 4222.0807
224 -154.1947514204 0.113E-03 0.2624990879 0.0088695666 4226.5322
226 -154.1947573559 0.113E-03 0.2625384004 0.0088704416 4246.8368
228 -154.1947368537 0.112E-03 0.2624318622 0.0088662922 4266.6534
229 -154.1947298969 0.112E-03 0.2623918486 0.0088650262 4268.5598
230 -154.1947310535 0.111E-03 0.2624004622 0.0088651546 4270.7565
231 -154.1947303208 0.111E-03 0.2623907358 0.0088652469 4292.8331
234 -154.1947302883 0.110E-03 0.2623838859 0.0088654257 4302.1524
236 -154.1947100405 0.108E-03 0.2622532759 0.0088620394 4328.4878
242 -154.1947343174 0.106E-03 0.2623688559 0.0088670067 4347.3924
247 -154.1947228023 0.106E-03 0.2622819215 0.0088654279 4376.4322
253 -154.1947631105 0.105E-03 0.2625079215 0.0088727093 4421.7415
258 -154.1947459963 0.105E-03 0.2623748442 0.0088705893 4427.5969
260 -154.1947385178 0.105E-03 0.2623331516 0.0088693186 4446.9657
264 -154.1947558718 0.104E-03 0.2624399920 0.0088721917 4461.1658
266 -154.1947511708 0.104E-03 0.2624166697 0.0088712778 4473.7610
269 -154.1947485872 0.103E-03 0.2624056954 0.0088706980 4495.3340
270 -154.1947396291 0.103E-03 0.2623522700 0.0088691327 4507.1112
271 -154.1947297396 0.103E-03 0.2622927261 0.0088674430 4528.6286
275 -154.1947407524 0.104E-03 0.2623512226 0.0088696929 4544.9717
284 -154.1947299681 0.102E-03 0.2622771330 0.0088682024 4574.5901
290 -154.1947295575 0.997E-04 0.2622691605 0.0088683213 4609.9447
297 -154.1947342957 0.985E-04 0.2623113738 0.0088687588 4633.6305
303 -154.1947471008 0.975E-04 0.2623897814 0.0088708398 4644.6642
305 -154.1947489533 0.969E-04 0.2623918130 0.0088714009 4667.4688
307 -154.1947500772 0.963E-04 0.2624012689 0.0088715382 4694.5647
313 -154.1947555628 0.959E-04 0.2624662567 0.0088715545 4703.8676
314 -154.1947624977 0.959E-04 0.2624938833 0.0088732053 4712.9085
319 -154.1947664403 0.956E-04 0.2625089805 0.0088741563 4729.1016
324 -154.1948035469 0.951E-04 0.2627166161 0.0088808472 4745.5967
328 -154.1948159227 0.953E-04 0.2627653383 0.0088835916 4764.5101
329 -154.1948259567 0.955E-04 0.2628201901 0.0088854624 4773.1111
331 -154.1948173733 0.955E-04 0.2627662551 0.0088840623 4777.2597
340 -154.1948059049 0.941E-04 0.2627068008 0.0088818202 4800.4021
341 -154.1948025920 0.938E-04 0.2626863997 0.0088812564 4839.0758
352 -154.1948131979 0.918E-04 0.2627497697 0.0088830419 4851.2228
========== ================= =========== =============== =============== =================
n_d = 14294596
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.895683 GB ] [ VIRT MEM : 19.192383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22789.500482 s ] [ CPU TIME: 1554443.081904 s ] <<<<< ..
* Number of generators 13996669
.. >>>>> [ RES MEM : 12.895683 GB ] [ VIRT MEM : 19.192383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22789.529785 s ] [ CPU TIME: 1554443.111080 s ] <<<<< ..
* Number of selectors 13996669
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9216945829644039
Summary at N_det = 14294596
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.14770371
# PT2 -0.04710421 0.00009098
# rPT2 -0.04668953 0.00009018
#
# E+PT2 -154.19480792 0.00009098
# E+rPT2 -154.19439324 0.00009018
# ============ =============================
N_det = 14294596
N_states = 1
N_sop = 455994
* State 1
< S^2 > = 4.703266546588722E-011
E = -154.147703706767
Variance = 0.262737409271943
PT norm = 9.424221150987849E-002
PT2 = -4.710421035092478E-002
rPT2 = -4.668953285595925E-002
E+PT2 = -154.194807917117 +/- 9.097642907659014E-005
E+rPT2 = -154.194393239623 +/- 9.017552662160082E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -556.038128516878
Vee = 148.848999146190
Vecp = 0.000000000000000E+000
T = 154.173079503184
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0506 -154.20235436
-0.0537 -154.20107243
-0.0569 -154.19990474
-0.0610 -154.19998567
-0.0659 -154.20035275
-0.0722 -154.20032990
-0.0823 -154.20190653
=========== ===================
* Number of unique beta determinants 1623373
* Number of unique alpha determinants 1623373
.. >>>>> [ RES MEM : 15.523220 GB ] [ VIRT MEM : 24.802067 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25650.697761 s ] [ CPU TIME: 1753361.050963 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 28589209
* Number of threads for diagonalization 72
* Memory(Gb) 42.71092502027750
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1477037080 0.000000 0.136E-02
2 -154.1539571145 0.000000 0.167E-03
3 -154.1541354376 0.000000 0.189E-04
4 -154.1541642642 0.000000 0.176E-05
5 -154.1541681800 0.000000 0.438E-06
6 -154.1541691583 0.000000 0.787E-07
7 -154.1541694307 0.000000 0.360E-07
8 -154.1541696333 0.000000 0.303E-07
9 -154.1541697448 0.000000 0.959E-08
10 -154.1541697706 0.000000 0.221E-08
11 -154.1541697767 0.000000 0.495E-09
12 -154.1541697781 0.000000 0.111E-09
13 -154.1541697784 -0.000000 0.243E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 47.056561 GB ] [ VIRT MEM : 57.606281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62800.399143 s ] [ CPU TIME: 4315546.578756 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.318691 GB ] [ VIRT MEM : 24.588684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62803.540897 s ] [ CPU TIME: 4315554.859293 s ] <<<<< ..
* Energy of state 1 -154.1541697783649
* S^2 of state 1 -0.1437132718044486E-10
* Saved determinants 28589209
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.399612 GB ] [ VIRT MEM : 23.159420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63115.103569 s ] [ CPU TIME: 4319277.473442 s ] <<<<< ..
* Number of generators 28043659
.. >>>>> [ RES MEM : 15.399612 GB ] [ VIRT MEM : 23.159420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63115.164428 s ] [ CPU TIME: 4319281.845029 s ] <<<<< ..
* Number of selectors 28043659
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1541697783649
.. >>>>> [ RES MEM : 20.008255 GB ] [ VIRT MEM : 26.297176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63135.837324 s ] [ CPU TIME: 4320154.542919 s ] <<<<< ..
* Number of generators 28043659
.. >>>>> [ RES MEM : 20.008255 GB ] [ VIRT MEM : 26.297176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63135.895801 s ] [ CPU TIME: 4320154.601199 s ] <<<<< ..
* Number of selectors 28043659
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 28353095
* Number of fragmented tasks 8147
* Number of threads for PT2 72
* Memory (Gb) 12.06714554477483
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1957667104 0.215E-03 0.2378716235 0.0076621533 1137.2974
4 -154.1950957422 0.635E-03 0.2328766029 0.0075742122 1374.9634
5 -154.1949404667 0.613E-03 0.2318297355 0.0075475231 1551.6435
6 -154.1951725617 0.614E-03 0.2331192361 0.0075897486 1701.9933
7 -154.1960006854 0.101E-02 0.2381693029 0.0077310010 1843.4831
8 -154.1963509700 0.943E-03 0.2401394676 0.0077956900 2009.9617
9 -154.1963471541 0.789E-03 0.2402022515 0.0077895415 2191.5595
10 -154.1963392002 0.699E-03 0.2403273444 0.0077848351 2260.5635
11 -154.1967231656 0.724E-03 0.2428150542 0.0078454551 2328.4434
12 -154.1963382625 0.781E-03 0.2404975271 0.0077772152 2426.2114
13 -154.1961186257 0.751E-03 0.2391933012 0.0077394947 2430.3203
14 -154.1959296997 0.737E-03 0.2381822519 0.0077059981 2538.2434
15 -154.1958540736 0.690E-03 0.2376889266 0.0076931015 2696.5764
17 -154.1959982737 0.646E-03 0.2384978084 0.0077197544 2717.6616
18 -154.1958436845 0.628E-03 0.2374626371 0.0076971640 2861.4488
19 -154.1957684658 0.591E-03 0.2372109703 0.0076770114 2979.3663
20 -154.1958975743 0.575E-03 0.2377846102 0.0077076710 3108.0680
22 -154.1954517896 0.544E-03 0.2348891485 0.0076384286 3141.5424
23 -154.1954840042 0.520E-03 0.2351101022 0.0076419761 3202.2148
24 -154.1954954711 0.498E-03 0.2352093626 0.0076436826 3252.4054
26 -154.1955761547 0.473E-03 0.2358879662 0.0076515181 3305.9204
27 -154.1955910662 0.455E-03 0.2358316313 0.0076576310 3467.0884
28 -154.1954802235 0.429E-03 0.2351896531 0.0076370875 3580.2188
29 -154.1954816335 0.414E-03 0.2351430475 0.0076381589 3640.4762
30 -154.1954729923 0.400E-03 0.2350271500 0.0076378473 3797.9883
31 -154.1954281695 0.387E-03 0.2348416077 0.0076277905 3826.1267
32 -154.1954215192 0.375E-03 0.2348154801 0.0076258593 3930.5615
34 -154.1953413230 0.370E-03 0.2342855133 0.0076138907 4037.2917
35 -154.1953510696 0.359E-03 0.2343080504 0.0076166683 4062.0919
36 -154.1954057358 0.353E-03 0.2345478020 0.0076283011 4138.0031
38 -154.1954701653 0.338E-03 0.2349959310 0.0076372742 4204.0084
40 -154.1955313102 0.320E-03 0.2353103768 0.0076481032 4286.9801
41 -154.1955238215 0.312E-03 0.2351461371 0.0076505401 4329.1840
42 -154.1954979207 0.306E-03 0.2349536896 0.0076472358 4417.2916
43 -154.1955499780 0.299E-03 0.2352169316 0.0076578090 4518.6394
45 -154.1955694105 0.284E-03 0.2353168993 0.0076610271 4600.0774
47 -154.1954881755 0.277E-03 0.2349126071 0.0076460997 4699.7574
48 -154.1954429719 0.273E-03 0.2346313302 0.0076387177 4735.3094
50 -154.1953698843 0.267E-03 0.2342133396 0.0076255122 4871.1194
52 -154.1954663148 0.267E-03 0.2347772064 0.0076430423 4927.5504
56 -154.1955108214 0.272E-03 0.2348709842 0.0076567778 5023.6744
61 -154.1955679455 0.255E-03 0.2350966757 0.0076703906 5130.6645
63 -154.1955426763 0.250E-03 0.2349763974 0.0076648740 5185.2115
67 -154.1955688076 0.240E-03 0.2351419255 0.0076691070 5229.5194
73 -154.1955153511 0.233E-03 0.2348504738 0.0076590631 5262.7531
74 -154.1955161409 0.230E-03 0.2348378650 0.0076599169 5296.3201
76 -154.1955399615 0.225E-03 0.2348940517 0.0076662168 5332.7425
77 -154.1955470248 0.221E-03 0.2349162885 0.0076681288 5370.2150
78 -154.1955643333 0.219E-03 0.2350312795 0.0076707980 5405.2184
80 -154.1955547132 0.216E-03 0.2349841894 0.0076689441 5420.7841
81 -154.1955175188 0.217E-03 0.2347898209 0.0076620873 5424.4811
82 -154.1954796791 0.217E-03 0.2345813686 0.0076550218 5533.9631
86 -154.1954174538 0.205E-03 0.2342297900 0.0076441967 5567.3830
87 -154.1954505321 0.205E-03 0.2344358379 0.0076494949 5611.3722
89 -154.1954384377 0.198E-03 0.2343091739 0.0076491600 5618.5273
91 -154.1954118586 0.198E-03 0.2341645362 0.0076445838 5657.8963
92 -154.1954241884 0.196E-03 0.2342576539 0.0076461489 5688.7899
93 -154.1954134780 0.195E-03 0.2341945614 0.0076443666 5744.9763
97 -154.1954461981 0.189E-03 0.2344197466 0.0076491406 5799.9204
100 -154.1954284274 0.182E-03 0.2342259644 0.0076483443 5819.6625
103 -154.1954606909 0.178E-03 0.2343390608 0.0076564231 5828.9314
104 -154.1954640442 0.176E-03 0.2343544335 0.0076571147 5868.7365
105 -154.1954564929 0.175E-03 0.2343199778 0.0076553249 5925.4121
107 -154.1954250886 0.169E-03 0.2341955844 0.0076480227 5945.9249
109 -154.1954221993 0.166E-03 0.2341827150 0.0076477922 5980.9377
112 -154.1953634825 0.164E-03 0.2338052600 0.0076384485 6017.4209
113 -154.1953699679 0.162E-03 0.2338335544 0.0076397996 6029.5670
114 -154.1953725311 0.161E-03 0.2338698953 0.0076396582 6048.9387
118 -154.1953619508 0.161E-03 0.2337786707 0.0076386821 6091.1215
120 -154.1953589475 0.159E-03 0.2337492464 0.0076384916 6122.6596
122 -154.1953344317 0.158E-03 0.2335889900 0.0076345519 6155.0467
123 -154.1953484569 0.157E-03 0.2336485029 0.0076377652 6175.8903
124 -154.1953724730 0.158E-03 0.2338220067 0.0076409107 6207.6935
125 -154.1953668733 0.157E-03 0.2337767688 0.0076402337 6237.7659
126 -154.1953597491 0.156E-03 0.2337451012 0.0076388602 6256.4994
127 -154.1953666049 0.155E-03 0.2337827152 0.0076401385 6286.1087
128 -154.1953598341 0.154E-03 0.2337582850 0.0076384661 6305.8769
131 -154.1953702741 0.148E-03 0.2338907450 0.0076380336 6321.3691
133 -154.1953580243 0.146E-03 0.2338614503 0.0076346897 6343.2710
134 -154.1953900690 0.148E-03 0.2340314475 0.0076408726 6379.4040
135 -154.1954093101 0.149E-03 0.2341237083 0.0076449183 6391.0813
136 -154.1954049949 0.148E-03 0.2341016385 0.0076440081 6411.2332
137 -154.1953848672 0.148E-03 0.2339653962 0.0076413073 6448.1965
139 -154.1953768533 0.146E-03 0.2339187849 0.0076399392 6460.7756
141 -154.1953619176 0.144E-03 0.2338084360 0.0076378215 6485.9607
143 -154.1954151032 0.144E-03 0.2340584436 0.0076491960 6523.8454
144 -154.1954271447 0.143E-03 0.2341271821 0.0076513015 6530.0789
145 -154.1954251972 0.142E-03 0.2341447654 0.0076502121 6546.1114
146 -154.1954180497 0.142E-03 0.2341067371 0.0076487993 6555.3853
147 -154.1954241708 0.141E-03 0.2341449851 0.0076498376 6583.1314
148 -154.1954082790 0.141E-03 0.2340630362 0.0076467663 6675.2925
153 -154.1953900545 0.141E-03 0.2339077350 0.0076448234 6681.3064
154 -154.1953812908 0.140E-03 0.2338442362 0.0076435923 6704.3121
155 -154.1953848285 0.143E-03 0.2338676328 0.0076443397 6722.3914
156 -154.1954020002 0.143E-03 0.2339766304 0.0076470355 6767.1796
159 -154.1954038529 0.141E-03 0.2340040082 0.0076468626 6790.6661
160 -154.1953994391 0.140E-03 0.2339488656 0.0076469044 6854.4054
163 -154.1954153255 0.138E-03 0.2339829725 0.0076515908 6865.2834
165 -154.1954197552 0.137E-03 0.2340024512 0.0076524782 6905.7574
167 -154.1954336680 0.134E-03 0.2341517124 0.0076528612 6908.7654
168 -154.1954321142 0.133E-03 0.2341225078 0.0076532443 6948.0944
170 -154.1954460109 0.132E-03 0.2342150310 0.0076553235 6980.9384
172 -154.1954649571 0.132E-03 0.2343364651 0.0076583312 7005.5866
174 -154.1954628628 0.131E-03 0.2343495699 0.0076574187 7046.0324
176 -154.1954544394 0.130E-03 0.2342848455 0.0076564193 7087.9930
181 -154.1954708866 0.129E-03 0.2343963360 0.0076589720 7111.3881
182 -154.1954691579 0.128E-03 0.2343759072 0.0076588649 7151.4504
186 -154.1954680555 0.126E-03 0.2343660767 0.0076585828 7200.0655
189 -154.1955222322 0.130E-03 0.2346474472 0.0076690975 7231.2457
190 -154.1955196834 0.130E-03 0.2346197685 0.0076689417 7236.4935
192 -154.1955140074 0.128E-03 0.2345594459 0.0076688714 7280.1202
193 -154.1955068029 0.127E-03 0.2345355867 0.0076671391 7297.1873
194 -154.1954956466 0.127E-03 0.2344650468 0.0076653523 7310.8914
197 -154.1955165238 0.129E-03 0.2345802456 0.0076689834 7332.6520
199 -154.1955213015 0.130E-03 0.2345952053 0.0076700098 7335.1285
202 -154.1955276646 0.129E-03 0.2346658756 0.0076701743 7347.5767
203 -154.1955279320 0.128E-03 0.2346676670 0.0076702419 7367.7412
205 -154.1955429369 0.129E-03 0.2347828752 0.0076720539 7398.5476
208 -154.1955571175 0.127E-03 0.2348564851 0.0076749784 7430.6954
210 -154.1955841469 0.133E-03 0.2349880965 0.0076804005 7445.2815
213 -154.1955931063 0.132E-03 0.2350440895 0.0076819334 7496.0413
216 -154.1955932418 0.131E-03 0.2350374236 0.0076822444 7511.6104
220 -154.1955746468 0.130E-03 0.2349168880 0.0076791603 7523.3916
221 -154.1955823884 0.129E-03 0.2349737846 0.0076803372 7544.9539
222 -154.1955959100 0.130E-03 0.2350620424 0.0076825671 7551.9534
224 -154.1955876800 0.129E-03 0.2350135347 0.0076810601 7563.9806
226 -154.1955736927 0.128E-03 0.2349674990 0.0076776831 7610.4524
227 -154.1955661203 0.127E-03 0.2349332771 0.0076761734 7616.6987
228 -154.1955688562 0.126E-03 0.2349510786 0.0076765647 7635.9554
229 -154.1955647764 0.126E-03 0.2349189327 0.0076760609 7651.8602
230 -154.1955797654 0.126E-03 0.2350153115 0.0076784841 7664.4313
232 -154.1955924787 0.125E-03 0.2350740720 0.0076811486 7747.5573
242 -154.1955621516 0.121E-03 0.2348992179 0.0076757875 7753.0074
244 -154.1955932758 0.122E-03 0.2350807020 0.0076812427 7780.2876
248 -154.1956009649 0.122E-03 0.2351188421 0.0076827051 7827.1036
251 -154.1955779035 0.120E-03 0.2350170839 0.0076778277 7899.7485
258 -154.1955872712 0.118E-03 0.2350867694 0.0076791190 7931.2254
260 -154.1956007012 0.118E-03 0.2351539810 0.0076817524 7945.2480
263 -154.1956061372 0.117E-03 0.2351664225 0.0076832281 7962.7045
264 -154.1955988920 0.117E-03 0.2351262008 0.0076819268 7985.2329
265 -154.1956102595 0.117E-03 0.2351963845 0.0076838065 8000.8738
266 -154.1956083761 0.116E-03 0.2351831802 0.0076835445 8011.1306
267 -154.1956012584 0.116E-03 0.2351414228 0.0076822547 8025.0555
268 -154.1955926821 0.116E-03 0.2350923849 0.0076806862 8044.1035
270 -154.1955970942 0.116E-03 0.2351352681 0.0076810452 8049.1681
272 -154.1955882500 0.115E-03 0.2350800198 0.0076795337 8102.5219
277 -154.1956028413 0.116E-03 0.2352102827 0.0076809545 8113.0408
281 -154.1955977317 0.114E-03 0.2351912141 0.0076797534 8124.3751
282 -154.1955889815 0.114E-03 0.2351356438 0.0076783182 8145.2644
284 -154.1955910619 0.114E-03 0.2351436465 0.0076787915 8199.5735
293 -154.1955838296 0.112E-03 0.2351280294 0.0076768862 8241.4759
294 -154.1955840464 0.112E-03 0.2351288644 0.0076769401 8250.6550
297 -154.1955838380 0.111E-03 0.2351419849 0.0076766076 8252.7225
298 -154.1955762456 0.111E-03 0.2351015923 0.0076751489 8284.9434
299 -154.1955690591 0.110E-03 0.2350623713 0.0076738736 8291.0852
300 -154.1955698493 0.110E-03 0.2350691163 0.0076740093 8293.9550
305 -154.1955752513 0.109E-03 0.2350937109 0.0076751086 8347.2554
310 -154.1955892820 0.107E-03 0.2351813655 0.0076773386 8355.3945
311 -154.1955891188 0.107E-03 0.2351761166 0.0076773836 8384.9624
313 -154.1956069554 0.107E-03 0.2352827280 0.0076803899 8413.2304
316 -154.1956127906 0.106E-03 0.2353136212 0.0076814828 8427.3774
317 -154.1956104578 0.106E-03 0.2352996354 0.0076810421 8457.3146
327 -154.1955928627 0.103E-03 0.2351922165 0.0076780159 8476.6173
329 -154.1955878503 0.103E-03 0.2351600933 0.0076772110 8515.1325
330 -154.1955893150 0.103E-03 0.2351657981 0.0076775311 8566.8738
331 -154.1955778178 0.103E-03 0.2351017656 0.0076754901 8581.6284
342 -154.1955915548 0.101E-03 0.2352122287 0.0076770906 8585.6756
344 -154.1955937711 0.999E-04 0.2352107545 0.0076778465 8593.7004
347 -154.1955929101 0.992E-04 0.2351958466 0.0076780141 8622.3898
350 -154.1955898505 0.986E-04 0.2351766807 0.0076774629 8630.4058
352 -154.1956024037 0.989E-04 0.2352548050 0.0076795409 8648.5787
353 -154.1956072611 0.987E-04 0.2352857067 0.0076803340 8661.7174
357 -154.1956051917 0.980E-04 0.2352902157 0.0076796017 8679.7574
359 -154.1956068404 0.975E-04 0.2353033885 0.0076798638 8699.3265
360 -154.1956131844 0.974E-04 0.2353390891 0.0076810723 8734.1436
364 -154.1956208173 0.967E-04 0.2354094701 0.0076817328 8751.5924
371 -154.1956040917 0.964E-04 0.2353224280 0.0076784961 8753.5425
372 -154.1956071343 0.962E-04 0.2353306776 0.0076792800 8783.7854
374 -154.1956068115 0.957E-04 0.2353270874 0.0076792714 8789.3729
375 -154.1956040521 0.955E-04 0.2353107106 0.0076788093 8822.1445
379 -154.1956055284 0.944E-04 0.2353148901 0.0076792842 8834.5154
380 -154.1956064220 0.942E-04 0.2353156357 0.0076795696 8837.6696
382 -154.1956122230 0.940E-04 0.2353344870 0.0076809396 8847.0204
386 -154.1956184690 0.936E-04 0.2353914834 0.0076815743 8881.2514
387 -154.1956188650 0.933E-04 0.2353943712 0.0076816015 8888.0278
388 -154.1956151089 0.932E-04 0.2353805013 0.0076807277 8908.9395
393 -154.1956438151 0.936E-04 0.2355327214 0.0076862199 8928.5951
394 -154.1956437349 0.934E-04 0.2355316752 0.0076862294 8934.2878
398 -154.1956351644 0.927E-04 0.2354853170 0.0076845828 8957.2976
402 -154.1956497193 0.922E-04 0.2355698799 0.0076871610 8987.1724
404 -154.1956418899 0.922E-04 0.2355156098 0.0076859446 8991.6125
405 -154.1956367201 0.920E-04 0.2354633127 0.0076856053 9008.2597
411 -154.1956370758 0.912E-04 0.2354588525 0.0076858508 9076.6915
420 -154.1956318670 0.902E-04 0.2354383142 0.0076846876 9078.0796
422 -154.1956422571 0.901E-04 0.2354983538 0.0076864794 9089.6256
423 -154.1956405509 0.899E-04 0.2354833566 0.0076862965 9136.7893
432 -154.1956423092 0.885E-04 0.2354782113 0.0076869360 9177.9097
442 -154.1956517174 0.879E-04 0.2355459957 0.0076882819 9216.8192
445 -154.1956368071 0.879E-04 0.2354693459 0.0076854327 9218.5403
452 -154.1956421219 0.868E-04 0.2354985124 0.0076863719 9231.4882
454 -154.1956409245 0.864E-04 0.2354914943 0.0076861391 9288.0963
467 -154.1956488268 0.856E-04 0.2355607521 0.0076870080 9289.8226
469 -154.1956539201 0.854E-04 0.2355974957 0.0076877463 9293.1987
472 -154.1956533828 0.849E-04 0.2355955103 0.0076876099 9313.8480
474 -154.1956575082 0.846E-04 0.2356246787 0.0076882049 9318.1942
475 -154.1956580568 0.845E-04 0.2356251780 0.0076883699 9322.4164
477 -154.1956586106 0.848E-04 0.2356312011 0.0076884382 9326.3748
479 -154.1956541371 0.846E-04 0.2356118530 0.0076874683 9371.1658
487 -154.1956523709 0.836E-04 0.2356065024 0.0076870669 9372.3044
490 -154.1956458904 0.832E-04 0.2355821885 0.0076856531 9393.9564
493 -154.1956490433 0.829E-04 0.2356066170 0.0076860191 9399.0004
494 -154.1956506086 0.827E-04 0.2356100559 0.0076864489 9475.4356
========== ================= =========== =============== =============== =================
n_d = 28589209
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 21.698135 GB ] [ VIRT MEM : 28.036152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72719.725053 s ] [ CPU TIME: 4993865.097487 s ] <<<<< ..
* Number of generators 28043659
.. >>>>> [ RES MEM : 21.698135 GB ] [ VIRT MEM : 28.036152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72719.783447 s ] [ CPU TIME: 4993865.155682 s ] <<<<< ..
* Number of selectors 28043659
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9310667626033572
Summary at N_det = 28589209
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.15416978
# PT2 -0.04148280 0.00008038
# rPT2 -0.04116638 0.00007976
#
# E+PT2 -154.19565258 0.00008038
# E+rPT2 -154.19533616 0.00007976
# ============ =============================
N_det = 28589209
N_states = 1
N_sop = 892874
* State 1
< S^2 > = -1.437132718044486E-011
E = -154.154169778365
Variance = 0.235640262762322
PT norm = 8.767193093180023E-002
PT2 = -4.148279755553327E-002
rPT2 = -4.116637764937511E-002
E+PT2 = -154.195652575920 +/- 8.037681203870217E-005
E+rPT2 = -154.195336156014 +/- 7.976371878508224E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -556.041783165652
Vee = 148.832479943988
Vecp = 0.000000000000000E+000
T = 154.186787282561
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0467 -154.20236410
-0.0506 -154.20236067
-0.0537 -154.20179875
-0.0569 -154.20103664
-0.0610 -154.20079891
-0.0659 -154.20083051
-0.0722 -154.20069058
=========== ===================
* Number of unique beta determinants 2520228
* Number of unique alpha determinants 2520228
.. >>>>> [ RES MEM : 28.979626 GB ] [ VIRT MEM : 39.878548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84146.217096 s ] [ CPU TIME: 5783660.478016 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 57178481
* Number of threads for diagonalization 72
* Memory(Gb) 83.27556208148599
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1541697784 0.000000 0.166E-02
2 -154.1619731269 0.000000 0.243E-03
3 -154.1622371216 0.000000 0.262E-04
4 -154.1622808528 0.000000 0.269E-05
5 -154.1622870209 0.000000 0.673E-06
6 -154.1622885789 0.000000 0.131E-06
7 -154.1622890194 0.000000 0.525E-07
8 -154.1622893005 0.000000 0.427E-07
9 -154.1622894738 0.000000 0.153E-07
10 -154.1622895168 0.000000 0.320E-08
11 -154.1622895259 0.000000 0.758E-09
12 -154.1622895280 0.000000 0.207E-09
13 -154.1622895286 0.000000 0.572E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 92.036739 GB ] [ VIRT MEM : 105.485497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231809.108546 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 28.560852 GB ] [ VIRT MEM : 39.452274 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231815.689990 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.1622895285731
* S^2 of state 1 0.7763447074471724E-10
* Saved determinants 57178481
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 27.841820 GB ] [ VIRT MEM : 34.150467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232440.884588 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 56132582
.. >>>>> [ RES MEM : 27.841820 GB ] [ VIRT MEM : 34.150467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232441.010591 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 56132582
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1622895285731
.. >>>>> [ RES MEM : 37.670528 GB ] [ VIRT MEM : 44.004799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232486.714032 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 56132582
.. >>>>> [ RES MEM : 37.670528 GB ] [ VIRT MEM : 44.004799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232486.834257 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 56132582
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 56447158
* Number of fragmented tasks 8392
* Number of threads for PT2 72
* Memory (Gb) 14.95794067956507
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1964276222 0.305E-03 0.2005146365 0.0061431158 1980.5413
4 -154.1954122077 0.101E-02 0.1941958185 0.0059643311 2402.9287
5 -154.1956367030 0.744E-03 0.1952462133 0.0060090122 2724.9775
6 -154.1960041437 0.827E-03 0.1972559256 0.0060750476 3133.6953
7 -154.1962314711 0.731E-03 0.1987084420 0.0061108602 3362.0604
8 -154.1961663347 0.627E-03 0.1981522029 0.0061059480 3727.5779
9 -154.1960806598 0.561E-03 0.1970262307 0.0061090327 3940.6595
10 -154.1962867612 0.539E-03 0.1981431839 0.0061462062 4108.0584
11 -154.1963290867 0.485E-03 0.1981658114 0.0061593989 4181.0636
12 -154.1961213303 0.485E-03 0.1971254285 0.0061196188 4390.9799
13 -154.1958408986 0.559E-03 0.1954592320 0.0060712230 4435.5583
14 -154.1958483458 0.517E-03 0.1955601527 0.0060697958 4753.9655
15 -154.1959510902 0.533E-03 0.1963332554 0.0060823659 4878.1690
17 -154.1959365646 0.468E-03 0.1961853197 0.0060801897 4970.0173
18 -154.1958670577 0.446E-03 0.1958223078 0.0060674212 5158.4380
19 -154.1959280702 0.401E-03 0.1963605068 0.0060746595 5419.9531
20 -154.1963721297 0.589E-03 0.1989137989 0.0061552230 5569.4694
21 -154.1963922794 0.560E-03 0.1991415683 0.0061552575 5670.4743
22 -154.1961864092 0.548E-03 0.1980034708 0.0061181280 5824.1023
23 -154.1961685000 0.523E-03 0.1979412343 0.0061150179 5852.3777
24 -154.1961298932 0.502E-03 0.1977260839 0.0061081448 5936.8626
25 -154.1961755965 0.484E-03 0.1979549034 0.0061171861 5966.0386
26 -154.1962321180 0.468E-03 0.1984024981 0.0061236785 6083.1484
27 -154.1961027873 0.467E-03 0.1975838214 0.0061024385 6344.0050
28 -154.1962129276 0.463E-03 0.1982969842 0.0061205725 6518.0164
29 -154.1962588467 0.449E-03 0.1986737507 0.0061256564 6666.3796
30 -154.1963098418 0.442E-03 0.1987348869 0.0061410289 6845.4721
32 -154.1962100462 0.421E-03 0.1980908366 0.0061252533 7095.3569
34 -154.1964258087 0.418E-03 0.1991839166 0.0061682024 7352.9453
35 -154.1964820277 0.409E-03 0.1996209783 0.0061745422 7393.7199
36 -154.1964322870 0.401E-03 0.1994164992 0.0061634458 7549.0628
37 -154.1964479603 0.390E-03 0.1995362285 0.0061660033 7653.4412
39 -154.1964947105 0.381E-03 0.1997889572 0.0061741971 7808.6120
41 -154.1964577420 0.363E-03 0.1997120133 0.0061637105 7942.6111
42 -154.1963797814 0.363E-03 0.1993363431 0.0061479650 8036.6450
43 -154.1964160020 0.347E-03 0.1994649330 0.0061566356 8267.7423
44 -154.1963857577 0.341E-03 0.1993357417 0.0061498034 8416.9355
45 -154.1963786537 0.333E-03 0.1992730319 0.0061486135 8450.3315
46 -154.1963506525 0.327E-03 0.1990573717 0.0061449982 8504.5934
47 -154.1963382894 0.315E-03 0.1990086956 0.0061423514 8685.1660
49 -154.1962924341 0.293E-03 0.1987203426 0.0061333598 8755.6772
50 -154.1963500730 0.293E-03 0.1990393992 0.0061436848 8885.0996
51 -154.1963611566 0.287E-03 0.1990375532 0.0061478806 9014.7360
53 -154.1963631215 0.292E-03 0.1990275681 0.0061490379 9037.2973
55 -154.1963853178 0.277E-03 0.1991076429 0.0061542665 9183.6211
56 -154.1963624976 0.273E-03 0.1989733722 0.0061503420 9190.3543
58 -154.1963246724 0.266E-03 0.1988179290 0.0061419501 9217.1072
59 -154.1963176697 0.265E-03 0.1987848076 0.0061404159 9226.8046
60 -154.1963492749 0.263E-03 0.1990143026 0.0061449088 9349.0279
61 -154.1963436968 0.258E-03 0.1989545037 0.0061447057 9413.6498
62 -154.1963502732 0.254E-03 0.1989590422 0.0061464935 9462.8793
64 -154.1962745471 0.259E-03 0.1984907733 0.0061339970 9466.4128
65 -154.1962726331 0.255E-03 0.1984617262 0.0061340660 9595.7781
67 -154.1962125461 0.247E-03 0.1981268708 0.0061231427 9651.2364
69 -154.1962160439 0.240E-03 0.1981541854 0.0061233403 9670.0734
70 -154.1962590474 0.241E-03 0.1984625075 0.0061293146 9675.4344
71 -154.1962603141 0.237E-03 0.1984765771 0.0061296551 9782.9321
73 -154.1961985111 0.235E-03 0.1981260747 0.0061187325 9837.0831
75 -154.1961513193 0.234E-03 0.1978575569 0.0061100457 9929.7738
77 -154.1961922225 0.230E-03 0.1981445543 0.0061162215 9987.5703
78 -154.1962515491 0.236E-03 0.1984892941 0.0061268284 9992.2130
79 -154.1961974284 0.239E-03 0.1981757961 0.0061172149 10016.1862
80 -154.1961963314 0.236E-03 0.1981841819 0.0061166044 10086.0440
81 -154.1961980216 0.233E-03 0.1981638670 0.0061178873 10108.8019
82 -154.1962635490 0.237E-03 0.1985413063 0.0061293294 10172.2713
83 -154.1962599173 0.234E-03 0.1985252084 0.0061283403 10224.6665
84 -154.1962307160 0.233E-03 0.1983126585 0.0061242360 10238.8191
85 -154.1962211377 0.230E-03 0.1982380732 0.0061230822 10265.0518
86 -154.1962186450 0.228E-03 0.1982457203 0.0061219688 10325.5724
87 -154.1961685363 0.228E-03 0.1978775113 0.0061156462 10397.2093
89 -154.1962384985 0.229E-03 0.1983337313 0.0061264899 10459.6057
91 -154.1962180414 0.225E-03 0.1982138625 0.0061229312 10494.9123
92 -154.1962321061 0.223E-03 0.1982952978 0.0061255193 10542.7920
93 -154.1962447260 0.221E-03 0.1983379242 0.0061285674 10592.8093
95 -154.1962884500 0.218E-03 0.1985911276 0.0061363413 10612.4533
96 -154.1962838423 0.216E-03 0.1985626663 0.0061355048 10637.7498
97 -154.1962826954 0.214E-03 0.1985598997 0.0061350481 10705.1011
98 -154.1962776180 0.212E-03 0.1985097959 0.0061347411 10754.1724
100 -154.1962687060 0.208E-03 0.1984348046 0.0061337012 10780.9205
101 -154.1962581531 0.206E-03 0.1983598172 0.0061323162 10856.6018
104 -154.1962509924 0.201E-03 0.1983048645 0.0061315223 10903.5334
105 -154.1962428003 0.200E-03 0.1982530857 0.0061301487 11023.2992
109 -154.1962518515 0.194E-03 0.1982419875 0.0061331579 11035.2570
111 -154.1962270358 0.193E-03 0.1980822288 0.0061293459 11148.7402
114 -154.1962098099 0.189E-03 0.1979423720 0.0061273382 11198.8729
115 -154.1962164142 0.187E-03 0.1979864402 0.0061285064 11246.2028
117 -154.1962787782 0.190E-03 0.1983387563 0.0061394638 11250.1345
118 -154.1962711768 0.189E-03 0.1983131820 0.0061377124 11251.5634
119 -154.1963100747 0.191E-03 0.1985717043 0.0061436469 11253.1001
120 -154.1962916350 0.190E-03 0.1984698312 0.0061402604 11352.3730
122 -154.1962666050 0.190E-03 0.1983366953 0.0061355443 11371.5696
123 -154.1962924726 0.191E-03 0.1984883696 0.0061400016 11444.8409
124 -154.1962725795 0.191E-03 0.1983541563 0.0061370102 11529.6539
125 -154.1962515786 0.190E-03 0.1982211855 0.0061334990 11599.9692
126 -154.1962730938 0.190E-03 0.1983662247 0.0061366224 11639.5103
128 -154.1962567818 0.187E-03 0.1982799556 0.0061334773 11724.2222
131 -154.1962275425 0.184E-03 0.1980667177 0.0061292965 11745.5352
133 -154.1962310575 0.181E-03 0.1980777471 0.0061301870 11754.6416
134 -154.1962114056 0.181E-03 0.1979513484 0.0061270996 11795.9115
136 -154.1962608361 0.181E-03 0.1982709624 0.0061350166 11868.8396
137 -154.1962621538 0.180E-03 0.1982763091 0.0061353088 11885.8629
138 -154.1962736703 0.179E-03 0.1983420785 0.0061373544 11963.6183
139 -154.1962786229 0.178E-03 0.1983742864 0.0061381224 11987.7852
141 -154.1962826551 0.175E-03 0.1983855806 0.0061390551 11992.1505
142 -154.1963099362 0.173E-03 0.1985991498 0.0061420915 12022.4581
143 -154.1963101365 0.171E-03 0.1986137112 0.0061419544 12095.8534
145 -154.1963120301 0.169E-03 0.1986170800 0.0061423149 12102.0179
146 -154.1963189106 0.168E-03 0.1986565510 0.0061433955 12113.9480
147 -154.1962897434 0.170E-03 0.1984829194 0.0061384650 12218.8928
148 -154.1962950452 0.169E-03 0.1985245381 0.0061390229 12247.5213
149 -154.1963210614 0.169E-03 0.1986879010 0.0061430229 12255.8027
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169 -154.1964685277 0.157E-03 0.1995830414 0.0061675278 12912.6000
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172 -154.1964341951 0.156E-03 0.1993702093 0.0061617086 12965.6705
174 -154.1964149393 0.155E-03 0.1992619460 0.0061582888 13011.9205
175 -154.1964290692 0.154E-03 0.1993602324 0.0061603078 13060.4109
176 -154.1964347192 0.153E-03 0.1994010317 0.0061611614 13089.3794
179 -154.1964252132 0.151E-03 0.1993552419 0.0061594335 13105.9088
181 -154.1964126313 0.150E-03 0.1992852979 0.0061571807 13146.6785
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190 -154.1964219707 0.147E-03 0.1993390287 0.0061587089 13355.0683
191 -154.1964174658 0.146E-03 0.1993178731 0.0061577848 13381.9636
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201 -154.1964537198 0.139E-03 0.1995243552 0.0061647180 13592.1934
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206 -154.1964519329 0.137E-03 0.1994622175 0.0061656792 13645.5882
207 -154.1964576920 0.136E-03 0.1994841479 0.0061669400 13697.4974
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210 -154.1964510421 0.135E-03 0.1994524874 0.0061655555 13731.7404
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218 -154.1964394389 0.132E-03 0.1992953446 0.0061657324 13961.2625
223 -154.1964267174 0.130E-03 0.1992331881 0.0061634252 14035.2001
226 -154.1964083780 0.128E-03 0.1990982102 0.0061608159 14045.6410
228 -154.1964066301 0.127E-03 0.1990926358 0.0061604829 14093.8943
229 -154.1964031174 0.127E-03 0.1990634816 0.0061600290 14133.6194
230 -154.1964214168 0.127E-03 0.1991699728 0.0061632152 14140.3295
231 -154.1964202202 0.127E-03 0.1991704530 0.0061628969 14177.8203
232 -154.1964317256 0.127E-03 0.1992382536 0.0061649044 14239.4879
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248 -154.1965162595 0.125E-03 0.1997404292 0.0061790547 14436.4323
251 -154.1965295196 0.124E-03 0.1998330881 0.0061808503 14510.9124
254 -154.1965321535 0.123E-03 0.1998346834 0.0061816794 14522.5185
255 -154.1965389089 0.122E-03 0.1998883555 0.0061826678 14557.1004
257 -154.1965370402 0.122E-03 0.1998731736 0.0061823886 14576.4744
258 -154.1965477418 0.122E-03 0.1999348128 0.0061842467 14613.6183
259 -154.1965431820 0.121E-03 0.1998977614 0.0061837226 14658.6458
263 -154.1965589838 0.120E-03 0.1999925846 0.0061864095 14693.9075
264 -154.1965582279 0.120E-03 0.1999917719 0.0061862664 14735.2226
265 -154.1965610485 0.119E-03 0.1999986680 0.0061870488 14741.8254
266 -154.1965572708 0.119E-03 0.1999812257 0.0061862982 14788.3925
268 -154.1965628994 0.118E-03 0.2000247281 0.0061869892 14797.3384
269 -154.1965619356 0.118E-03 0.2000200781 0.0061867455 14810.0255
270 -154.1965584781 0.117E-03 0.2000048345 0.0061860340 14840.6749
271 -154.1965560981 0.117E-03 0.1999995686 0.0061853817 14855.7261
272 -154.1965564882 0.117E-03 0.2000044507 0.0061853560 14894.2133
275 -154.1965646917 0.117E-03 0.2000577512 0.0061865657 14910.3201
276 -154.1965653327 0.116E-03 0.2000540786 0.0061868653 14920.4432
277 -154.1965708632 0.116E-03 0.2000737023 0.0061881326 14930.3222
278 -154.1965619204 0.116E-03 0.2000200873 0.0061866240 14964.0173
279 -154.1965683617 0.116E-03 0.2000549718 0.0061878284 14972.0923
280 -154.1965810568 0.116E-03 0.2001351582 0.0061898971 14991.3263
281 -154.1965924896 0.116E-03 0.2002080754 0.0061917975 15040.4425
284 -154.1965871297 0.116E-03 0.2001667073 0.0061911030 15071.8897
287 -154.1965897300 0.115E-03 0.2001871526 0.0061914752 15094.9220
288 -154.1965858568 0.115E-03 0.2001645329 0.0061908464 15100.7653
289 -154.1965811991 0.114E-03 0.2001293927 0.0061901960 15155.8364
292 -154.1965795810 0.114E-03 0.2001376823 0.0061894421 15163.6276
293 -154.1965688881 0.114E-03 0.2000736042 0.0061876574 15173.7910
294 -154.1965639446 0.114E-03 0.2000362603 0.0061870952 15227.3985
296 -154.1965696009 0.113E-03 0.2000616606 0.0061882800 15256.2638
300 -154.1965724432 0.112E-03 0.2000758489 0.0061888739 15283.0244
301 -154.1965668031 0.112E-03 0.2000422717 0.0061878934 15296.3953
302 -154.1965743239 0.112E-03 0.2000986677 0.0061889310 15344.0548
303 -154.1965805419 0.112E-03 0.2001466937 0.0061897053 15365.7419
306 -154.1965867024 0.111E-03 0.2001835563 0.0061907603 15375.4377
307 -154.1965883904 0.111E-03 0.2001793604 0.0061914011 15388.4833
308 -154.1965881867 0.110E-03 0.2001888095 0.0061911075 15438.0443
310 -154.1966123669 0.111E-03 0.2003300649 0.0061953300 15442.1874
311 -154.1966089777 0.111E-03 0.2003061052 0.0061948571 15527.1616
317 -154.1966249837 0.110E-03 0.2003982483 0.0061975458 15585.8456
319 -154.1966150740 0.109E-03 0.2003318144 0.0061960587 15622.0026
322 -154.1966027229 0.109E-03 0.2002686567 0.0061936425 15647.3059
325 -154.1966077038 0.108E-03 0.2003160783 0.0061941416 15684.6255
328 -154.1965966214 0.108E-03 0.2002395906 0.0061925374 15728.3523
329 -154.1965864589 0.108E-03 0.2001654114 0.0061911722 15729.8103
330 -154.1965926452 0.107E-03 0.2002039737 0.0061921518 15853.4564
342 -154.1965831113 0.105E-03 0.2001415789 0.0061905054 15863.0782
344 -154.1965973719 0.105E-03 0.2002210132 0.0061930858 15893.4948
346 -154.1965994186 0.105E-03 0.2002344456 0.0061933599 15898.7113
347 -154.1966085226 0.104E-03 0.2003100839 0.0061943649 15911.3963
348 -154.1966026784 0.104E-03 0.2002784862 0.0061933067 15917.1514
350 -154.1965926286 0.103E-03 0.2002187749 0.0061915777 15966.4724
351 -154.1965848117 0.103E-03 0.2001655944 0.0061903896 16004.3405
352 -154.1965859701 0.103E-03 0.2001837026 0.0061903212 16010.3468
356 -154.1965957583 0.103E-03 0.2002394557 0.0061920436 16014.0495
357 -154.1965974043 0.103E-03 0.2002539739 0.0061921974 16027.1583
358 -154.1965914807 0.102E-03 0.2002214521 0.0061911640 16034.6204
359 -154.1965954485 0.102E-03 0.2002481434 0.0061917602 16038.4417
360 -154.1965903911 0.102E-03 0.2002200646 0.0061908388 16108.5153
361 -154.1965955548 0.102E-03 0.2002509143 0.0061917367 16124.8011
362 -154.1966006072 0.102E-03 0.2002822705 0.0061925565 16125.8100
363 -154.1965962932 0.102E-03 0.2002604046 0.0061916888 16154.5253
367 -154.1965947853 0.101E-03 0.2002422686 0.0061917475 16184.2018
369 -154.1965937409 0.100E-03 0.2002212266 0.0061919015 16242.7211
372 -154.1965962193 0.101E-03 0.2002283959 0.0061924626 16251.9233
373 -154.1965894716 0.101E-03 0.2001865591 0.0061913195 16255.0793
374 -154.1965873988 0.100E-03 0.2001756069 0.0061909054 16295.5877
378 -154.1966074683 0.100E-03 0.2003060956 0.0061941033 16299.3067
379 -154.1966083592 0.100E-03 0.2003102491 0.0061942754 16322.4942
380 -154.1966133145 0.998E-04 0.2003400582 0.0061951053 16398.4074
384 -154.1966108836 0.991E-04 0.2003354025 0.0061944848 16405.3563
386 -154.1966158598 0.988E-04 0.2003556966 0.0061956237 16424.9415
387 -154.1966129980 0.986E-04 0.2003424026 0.0061950166 16463.0205
390 -154.1966083733 0.979E-04 0.2003198048 0.0061940562 16473.6260
393 -154.1966234229 0.979E-04 0.2004058305 0.0061967393 16489.4582
394 -154.1966307392 0.979E-04 0.2004485853 0.0061980460 16519.1132
395 -154.1966395138 0.981E-04 0.2004963412 0.0061996719 16524.7586
398 -154.1966388318 0.975E-04 0.2004908946 0.0061996220 16557.1928
401 -154.1966332076 0.971E-04 0.2004515415 0.0061988136 16565.0050
402 -154.1966260494 0.971E-04 0.2004078924 0.0061976083 16635.7521
403 -154.1966334117 0.971E-04 0.2004585323 0.0061987049 16710.7486
416 -154.1966493808 0.955E-04 0.2005434753 0.0062018673 16712.2894
418 -154.1966580455 0.953E-04 0.2005997535 0.0062032003 16761.3143
421 -154.1966534486 0.946E-04 0.2005690256 0.0062024962 16780.5973
422 -154.1966509302 0.944E-04 0.2005529047 0.0062021065 16781.8920
423 -154.1966454842 0.943E-04 0.2005149041 0.0062012855 16844.2211
430 -154.1966520724 0.934E-04 0.2005573123 0.0062023395 16867.2515
432 -154.1966560712 0.931E-04 0.2005907530 0.0062027664 16885.2757
433 -154.1966627586 0.931E-04 0.2006210992 0.0062041684 16930.3277
435 -154.1966695330 0.930E-04 0.2006602011 0.0062053119 16944.5650
439 -154.1966638679 0.924E-04 0.2006194320 0.0062044842 16947.1968
441 -154.1966632612 0.920E-04 0.2006158590 0.0062043879 16958.6920
442 -154.1966642378 0.922E-04 0.2006258643 0.0062044293 16973.5273
444 -154.1966612031 0.919E-04 0.2006011596 0.0062040399 16987.2184
446 -154.1966594742 0.915E-04 0.2006013512 0.0062034531 17004.1655
448 -154.1966573137 0.912E-04 0.2005878327 0.0062030539 17031.8684
452 -154.1966491170 0.907E-04 0.2005308237 0.0062018315 17075.0464
453 -154.1966462731 0.906E-04 0.2005116142 0.0062013773 17076.8719
454 -154.1966500951 0.905E-04 0.2005333874 0.0062020712 17088.2011
456 -154.1966582580 0.903E-04 0.2005850979 0.0062033586 17101.6433
457 -154.1966590570 0.901E-04 0.2005864205 0.0062035828 17103.9896
462 -154.1966437050 0.897E-04 0.2004799353 0.0062013233 17117.1203
463 -154.1966433873 0.895E-04 0.2004850657 0.0062011232 17147.3465
467 -154.1966449093 0.890E-04 0.2004863324 0.0062016488 17162.0839
473 -154.1966290413 0.886E-04 0.2003776275 0.0061992736 17257.9073
481 -154.1966111151 0.883E-04 0.2002782435 0.0061960643 17307.1205
485 -154.1966114032 0.881E-04 0.2002787704 0.0061961302 17311.5111
487 -154.1966096878 0.877E-04 0.2002742162 0.0061957087 17351.9577
490 -154.1966089936 0.873E-04 0.2002668369 0.0061957418 17466.7386
505 -154.1966058344 0.861E-04 0.2002702716 0.0061945715 17475.1838
510 -154.1965972309 0.857E-04 0.2002291935 0.0061928845 17487.5241
511 -154.1966005308 0.856E-04 0.2002553121 0.0061933072 17508.1343
515 -154.1966101024 0.853E-04 0.2003085605 0.0061950094 17538.1493
518 -154.1965999289 0.852E-04 0.2002430770 0.0061933569 17592.4995
521 -154.1965984574 0.848E-04 0.2002387130 0.0061930116 17599.0180
530 -154.1965989850 0.836E-04 0.2002339534 0.0061932595 17620.0578
531 -154.1966008959 0.835E-04 0.2002461243 0.0061935642 17634.0116
532 -154.1965959371 0.835E-04 0.2002141217 0.0061927673 17659.2273
534 -154.1965932224 0.832E-04 0.2002012253 0.0061922159 17667.0248
536 -154.1965961854 0.829E-04 0.2002279310 0.0061925156 17679.7903
539 -154.1966032410 0.830E-04 0.2002807071 0.0061934439 17693.8496
540 -154.1966009157 0.828E-04 0.2002644189 0.0061931069 17726.2193
542 -154.1966006941 0.826E-04 0.2002629036 0.0061930682 17765.0913
551 -154.1965975498 0.815E-04 0.2002329643 0.0061927765 17829.2732
556 -154.1965989716 0.811E-04 0.2002414540 0.0061930056 17860.5960
558 -154.1965994354 0.810E-04 0.2002438889 0.0061930715 17902.9843
567 -154.1965857235 0.804E-04 0.2001600129 0.0061907313 17916.3093
568 -154.1965839144 0.802E-04 0.2001528699 0.0061903270 17976.2425
575 -154.1965677705 0.799E-04 0.2000609742 0.0061874297 18009.2773
576 -154.1965698652 0.797E-04 0.2000731958 0.0061877906 18043.5533
577 -154.1965708369 0.796E-04 0.2000803745 0.0061879353 18052.3306
579 -154.1965755725 0.794E-04 0.2001075007 0.0061887646 18057.9867
583 -154.1965772282 0.791E-04 0.2001157303 0.0061891149 18109.0092
587 -154.1965758893 0.787E-04 0.2001153869 0.0061887032 18116.2763
592 -154.1965766099 0.783E-04 0.2001245289 0.0061887855 18118.3113
593 -154.1965781132 0.781E-04 0.2001335951 0.0061890368 18121.1643
594 -154.1965740234 0.781E-04 0.2001072041 0.0061883911 18135.7014
595 -154.1965756523 0.780E-04 0.2001172522 0.0061886606 18190.0979
602 -154.1965789024 0.779E-04 0.2001383083 0.0061891947 18216.7121
607 -154.1965848892 0.777E-04 0.2001772291 0.0061901701 18224.2633
608 -154.1965809881 0.776E-04 0.2001560367 0.0061894444 18276.5436
612 -154.1965776161 0.772E-04 0.2001258304 0.0061891298 18282.7643
614 -154.1965732708 0.771E-04 0.2001011580 0.0061883584 18306.3333
616 -154.1965807355 0.770E-04 0.2001447343 0.0061896670 18346.6204
624 -154.1965845276 0.763E-04 0.2001662398 0.0061903068 18354.7948
625 -154.1965839843 0.761E-04 0.2001614960 0.0061902521 18362.7203
626 -154.1965818142 0.760E-04 0.2001476931 0.0061898935 18386.6436
632 -154.1965870582 0.758E-04 0.2001672768 0.0061910587 18420.6343
639 -154.1965984650 0.755E-04 0.2002232237 0.0061933224 18447.0375
640 -154.1965969887 0.754E-04 0.2002121105 0.0061931307 18458.7164
642 -154.1965947071 0.752E-04 0.2001953151 0.0061928323 18493.4061
646 -154.1965948673 0.748E-04 0.2002044462 0.0061926629 18497.5633
651 -154.1965987232 0.742E-04 0.2002358147 0.0061931373 18501.4913
653 -154.1965958845 0.740E-04 0.2002206830 0.0061925976 18545.2054
657 -154.1966007587 0.742E-04 0.2002426462 0.0061936484 18601.3743
661 -154.1966009023 0.740E-04 0.2002444790 0.0061936554 18644.1536
678 -154.1966107073 0.732E-04 0.2002942252 0.0061955306 18654.1533
679 -154.1966139715 0.732E-04 0.2003134898 0.0061960939 18664.7954
684 -154.1966190252 0.728E-04 0.2003437034 0.0061969054 18697.3763
685 -154.1966168519 0.727E-04 0.2003308706 0.0061965439 18709.7513
690 -154.1966128526 0.723E-04 0.2003128836 0.0061957007 18723.3777
694 -154.1966139770 0.720E-04 0.2003240947 0.0061958375 18804.0083
707 -154.1966504775 0.724E-04 0.2005462045 0.0062019755 18835.6717
713 -154.1966550929 0.721E-04 0.2005761973 0.0062026960 18845.6701
718 -154.1966651448 0.718E-04 0.2006349293 0.0062044409 18889.3613
719 -154.1966645134 0.717E-04 0.2006310652 0.0062043257 18941.4163
739 -154.1966383430 0.711E-04 0.2004663054 0.0061999656 18954.9007
741 -154.1966413881 0.710E-04 0.2004849725 0.0062004615 18999.4485
745 -154.1966391069 0.707E-04 0.2004728178 0.0062000156 19024.3783
750 -154.1966331070 0.705E-04 0.2004324959 0.0061990815 19026.6376
757 -154.1966256271 0.700E-04 0.2003767986 0.0061981297 19093.7843
769 -154.1966311751 0.694E-04 0.2004119716 0.0061990429 19095.1061
770 -154.1966319477 0.693E-04 0.2004128549 0.0061992810 19159.0563
785 -154.1966393335 0.686E-04 0.2004632460 0.0062003886 19175.4487
786 -154.1966392903 0.686E-04 0.2004641020 0.0062003521 19327.9896
========== ================= =========== =============== =============== =================
n_d = 57178481
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 41.711956 GB ] [ VIRT MEM : 51.840767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 252037.852245 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 56132582
.. >>>>> [ RES MEM : 41.711956 GB ] [ VIRT MEM : 51.840767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 252037.975446 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 56132582
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9429162139545911
Summary at N_det = 57178481
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.16228953
# PT2 -0.03436500 0.00006766
# rPT2 -0.03415314 0.00006724
#
# E+PT2 -154.19665453 0.00006766
# E+rPT2 -154.19644267 0.00006724
# ============ =============================
N_det = 57178481
N_states = 1
N_sop = 1849904
* State 1
< S^2 > = 7.763447074471724E-011
E = -154.162289528573
Variance = 0.200546962616269
PT norm = 7.876016355085452E-002
PT2 = -3.436500184838191E-002
rPT2 = -3.415314431485189E-002
E+PT2 = -154.196654530421 +/- 6.765888846638085E-005
E+rPT2 = -154.196442672888 +/- 6.724177674047110E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -556.047978783036
Vee = 148.812339152072
Vecp = 0.000000000000000E+000
T = 154.205003941654
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0412 -154.20183120
-0.0467 -154.20202909
-0.0506 -154.20210884
-0.0537 -154.20188400
-0.0569 -154.20147116
-0.0610 -154.20125927
-0.0659 -154.20119225
=========== ===================
* Number of unique beta determinants 4013199
* Number of unique alpha determinants 4013199
.. >>>>> [ RES MEM : 55.339172 GB ] [ VIRT MEM : 69.139599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 296203.045778 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 114357025
* Number of threads for diagonalization 72
* Memory(Gb) 112.3947550207376
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1622895286 0.000000 0.173E-02
2 -154.1706134181 0.000000 0.269E-03
3 -154.1709345919 0.000000 0.303E-04
4 -154.1709879768 0.000000 0.331E-05
5 -154.1709959231 0.000000 0.919E-06
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