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

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CIPSI output files
2021-04-14 11:41:05 +02:00
Date: 25/02/2021 15:57:21
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D4h
Task server running : tcp://172.28.0.166:41279
* mo_num 80
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019253 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042034 s ] [ CPU TIME: 12.181269 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019253 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.054479 s ] [ CPU TIME: 12.182178 s ] <<<<< ..
* N_int 2
MO map initialized: 5250420
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.405683 s ] [ CPU TIME: 13.731669 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.407465 s ] [ CPU TIME: 13.854549 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019653 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.412957 s ] [ CPU TIME: 14.193146 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019691 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.415715 s ] [ CPU TIME: 14.379461 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019711 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.419258 s ] [ CPU TIME: 14.608488 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019733 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.422474 s ] [ CPU TIME: 14.814003 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.455714 s ] [ CPU TIME: 16.976609 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.471325 s ] [ CPU TIME: 18.078244 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021370 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.476199 s ] [ CPU TIME: 29.086786 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021507 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.478922 s ] [ CPU TIME: 29.263032 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021530 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.481809 s ] [ CPU TIME: 29.451011 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021534 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.484210 s ] [ CPU TIME: 29.607467 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 36.3832054138184 MB
Number of AO integrals : 3212443
cpu time : 100.768827000000 s
wall time : 2.55522608757019 s ( x 39.4363643554621 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.072563 GB ] [ VIRT MEM : 5.166672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.121665 s ] [ CPU TIME: 121.121736 s ] <<<<< ..
Buffers : 17.57608 MB / core
15.47619 % in 2.61172389984131 s 26.1576194763184 MB
Molecular integrals provided:
Size of MO map 54.3733520507812 MB
Number of MO integrals: 2829417
cpu time : 241.475951000000 s
wall time : 3.53106379508972 s ( x 68.3861762383889 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.551044 GB ] [ VIRT MEM : 5.724571 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.577603 s ] [ CPU TIME: 361.743950 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.551044 GB ] [ VIRT MEM : 5.724571 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.618712 s ] [ CPU TIME: 364.655029 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 15186278
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.664066 GB ] [ VIRT MEM : 5.837856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.774447 s ] [ CPU TIME: 374.144986 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.664066 GB ] [ VIRT MEM : 5.837856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.774950 s ] [ CPU TIME: 374.145349 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.116745 GB ] [ VIRT MEM : 6.290497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.318483 s ] [ CPU TIME: 374.661488 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.116959 GB ] [ VIRT MEM : 6.290497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.359070 s ] [ CPU TIME: 375.550807 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.116959 GB ] [ VIRT MEM : 6.290497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.359734 s ] [ CPU TIME: 375.598636 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.117184 GB ] [ VIRT MEM : 6.743137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.360697 s ] [ CPU TIME: 375.661308 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.126511 GB ] [ VIRT MEM : 6.754879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.362878 s ] [ CPU TIME: 375.809675 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.126511 GB ] [ VIRT MEM : 6.754879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.363588 s ] [ CPU TIME: 375.860401 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.126511 GB ] [ VIRT MEM : 6.754879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.364948 s ] [ CPU TIME: 375.957145 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.126511 GB ] [ VIRT MEM : 6.754879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.365568 s ] [ CPU TIME: 376.001510 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.518959 GB ] [ VIRT MEM : 8.637531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.670601 s ] [ CPU TIME: 397.708503 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.518959 GB ] [ VIRT MEM : 8.637531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.691982 s ] [ CPU TIME: 398.063307 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.522625 GB ] [ VIRT MEM : 8.703751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.714382 s ] [ CPU TIME: 398.876683 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.522625 GB ] [ VIRT MEM : 8.703751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.715479 s ] [ CPU TIME: 398.954938 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.522835 GB ] [ VIRT MEM : 8.703751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.753164 s ] [ CPU TIME: 401.600329 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.522835 GB ] [ VIRT MEM : 8.703751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.755277 s ] [ CPU TIME: 401.749712 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.523014 GB ] [ VIRT MEM : 8.703751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.766100 s ] [ CPU TIME: 402.519621 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.523014 GB ] [ VIRT MEM : 8.703751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.766756 s ] [ CPU TIME: 402.566614 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.523014 GB ] [ VIRT MEM : 8.703751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.767819 s ] [ CPU TIME: 402.642202 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.523014 GB ] [ VIRT MEM : 8.703751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.768917 s ] [ CPU TIME: 402.720123 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.523014 GB ] [ VIRT MEM : 8.703751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.769186 s ] [ CPU TIME: 402.740080 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.523014 GB ] [ VIRT MEM : 8.703751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.770288 s ] [ CPU TIME: 402.817020 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.371559 GB ] [ VIRT MEM : 9.552891 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.488126 s ] [ CPU TIME: 417.407899 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 2.371559 GB ] [ VIRT MEM : 9.552891 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.488648 s ] [ CPU TIME: 417.408281 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1
.. >>>>> [ RES MEM : 2.371559 GB ] [ VIRT MEM : 10.118816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.489283 s ] [ CPU TIME: 417.433110 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.371559 GB ] [ VIRT MEM : 10.118816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.490862 s ] [ CPU TIME: 417.546326 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.371803 GB ] [ VIRT MEM : 10.118816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.509166 s ] [ CPU TIME: 418.843110 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.372936 GB ] [ VIRT MEM : 10.118816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.509683 s ] [ CPU TIME: 418.879257 s ] <<<<< ..
* Energy of state 1 -153.5993895134056
* 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 : 2.373066 GB ] [ VIRT MEM : 11.025337 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.154152 s ] [ CPU TIME: 438.546499 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 2.373066 GB ] [ VIRT MEM : 11.025337 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.154814 s ] [ CPU TIME: 438.593585 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 2.373066 GB ] [ VIRT MEM : 11.025337 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.156762 s ] [ CPU TIME: 438.731387 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.373066 GB ] [ VIRT MEM : 11.025337 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.157142 s ] [ CPU TIME: 438.758722 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 2.373066 GB ] [ VIRT MEM : 11.025337 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.157432 s ] [ CPU TIME: 438.778856 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.5993895134056
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 76
Active MOs:
5 6 7 8 9 10
11 12 13 14 15 16
17 18 19 20 21 22
23 24 25 26 27 28
29 30 31 32 33 34
35 36 37 38 39 40
41 42 43 44 45 46
47 48 49 50 51 52
53 54 55 56 57 58
59 60 61 62 63 64
65 66 67 68 69 70
71 72 73 74 75 76
77 78 79 80
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 2.374466 GB ] [ VIRT MEM : 12.270573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.751399 s ] [ CPU TIME: 453.924969 s ] <<<<< ..
n_d = 4
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 2.374714 GB ] [ VIRT MEM : 12.270573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.020235 s ] [ CPU TIME: 466.382271 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.374714 GB ] [ VIRT MEM : 12.270573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.662086 s ] [ CPU TIME: 494.344126 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 9
* 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 : 2.374996 GB ] [ VIRT MEM : 12.270760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.696992 s ] [ CPU TIME: 495.504805 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4396277903038369E-10
Summary at N_det = 9
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.59938951
# PT2 -0.66835849 0.00000000
# rPT2 -0.40147329 0.00000000
#
# E+PT2 -154.26774801 0.00000000
# E+rPT2 -154.00086280 0.00000000
# ============ =============================
N_det = 9
N_states = 1
N_sop = 4
* State 1
< S^2 > = 0.000000000000000E+000
E = -153.599389513406
Variance = 1.59219928879176
PT norm = 0.815330930264378
PT2 = -0.668358492047946
rPT2 = -0.401473290469347
E+PT2 = -154.267748005454 +/- 0.000000000000000E+000
E+rPT2 = -154.000862803875 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.374996 GB ] [ VIRT MEM : 12.270760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.698230 s ] [ CPU TIME: 495.592605 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 99.4498196070447
Ven = -556.207019405685
Vee = 149.654678384011
Vecp = 0.000000000000000E+000
T = 153.503131901224
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.375893 GB ] [ VIRT MEM : 12.270760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.718059 s ] [ CPU TIME: 496.972875 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.375893 GB ] [ VIRT MEM : 12.270760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.720806 s ] [ CPU TIME: 497.158989 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.375893 GB ] [ VIRT MEM : 12.270760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.723317 s ] [ CPU TIME: 497.326016 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.376133 GB ] [ VIRT MEM : 12.270760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.572346 s ] [ CPU TIME: 539.553452 s ] <<<<< ..
* Energy of state 1 -153.6445173350853
* S^2 of state 1 -0.2161699428481425E-17
* Saved determinants 9
--------------------------------------------------------------------------------
* 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 : 2.376335 GB ] [ VIRT MEM : 12.270760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.899708 s ] [ CPU TIME: 555.064923 s ] <<<<< ..
* Number of generators 9
.. >>>>> [ RES MEM : 2.376335 GB ] [ VIRT MEM : 12.270760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.899991 s ] [ CPU TIME: 555.085710 s ] <<<<< ..
* Number of selectors 9
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6445173350853
.. >>>>> [ RES MEM : 2.998455 GB ] [ VIRT MEM : 12.893330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.797534 s ] [ CPU TIME: 582.959370 s ] <<<<< ..
* Number of generators 9
.. >>>>> [ RES MEM : 2.998455 GB ] [ VIRT MEM : 12.893330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.797734 s ] [ CPU TIME: 582.959521 s ] <<<<< ..
* Number of selectors 9
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 9
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3567537032067776E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
8 -154.2349715506 0.00 1.5312048772 0.3298215422 0.1680
========== ================= =========== =============== =============== =================
n_d = 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.013660 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.863415 s ] [ CPU TIME: 623.003508 s ] <<<<< ..
* Number of generators 9
.. >>>>> [ RES MEM : 3.013660 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.863617 s ] [ CPU TIME: 623.003661 s ] <<<<< ..
* Number of selectors 9
* 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 0.9225990938988700E-01
Summary at N_det = 9
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.64451734
# PT2 -0.59045422 0.00000000
# rPT2 -0.44401011 0.00000000
#
# E+PT2 -154.23497155 0.00000000
# E+rPT2 -154.08852745 0.00000000
# ============ =============================
N_det = 9
N_states = 1
N_sop = 4
* State 1
< S^2 > = -2.161699428481425E-018
E = -153.644517335085
Variance = 1.53120487722109
PT norm = 0.574300916049537
PT2 = -0.590454215560786
rPT2 = -0.444010114766914
E+PT2 = -154.234971550646 +/- 0.000000000000000E+000
E+rPT2 = -154.088527449852 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -555.472690826079
Vee = 149.006724340436
Vecp = 0.000000000000000E+000
T = 153.371629543514
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4015 -153.17346174
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.013847 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.900376 s ] [ CPU TIME: 666.945060 s ] <<<<< ..
* Energy of state 1 -153.6751175335914
* S^2 of state 1 0.4612461532513216E-18
* Saved determinants 19
--------------------------------------------------------------------------------
* Number of unique beta determinants 10
* Number of unique alpha determinants 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.014027 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.676256 s ] [ CPU TIME: 688.482839 s ] <<<<< ..
* Number of generators 19
.. >>>>> [ RES MEM : 3.014027 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.676549 s ] [ CPU TIME: 688.504694 s ] <<<<< ..
* Number of selectors 19
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6751175335914
.. >>>>> [ RES MEM : 3.014027 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.192002 s ] [ CPU TIME: 716.403991 s ] <<<<< ..
* Number of generators 19
.. >>>>> [ RES MEM : 3.014027 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.192202 s ] [ CPU TIME: 716.404142 s ] <<<<< ..
* Number of selectors 19
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 19
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3675841279327869E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
18 -154.2119410553 0.00 1.5056403920 0.2339168140 0.2344
========== ================= =========== =============== =============== =================
n_d = 19
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.014202 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.268601 s ] [ CPU TIME: 759.723643 s ] <<<<< ..
* Number of generators 19
.. >>>>> [ RES MEM : 3.014202 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.268853 s ] [ CPU TIME: 759.723832 s ] <<<<< ..
* Number of selectors 19
* 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 0.1482582542108294
Summary at N_det = 19
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.67511753
# PT2 -0.53682352 0.00000000
# rPT2 -0.43505649 0.00000000
#
# E+PT2 -154.21194106 0.00000000
# E+rPT2 -154.11017403 0.00000000
# ============ =============================
N_det = 19
N_states = 1
N_sop = 8
* State 1
< S^2 > = 4.612461532513216E-019
E = -153.675117533591
Variance = 1.50564039204118
PT norm = 0.483649474345575
PT2 = -0.536823521750911
rPT2 = -0.435056492986400
E+PT2 = -154.211941055342 +/- 0.000000000000000E+000
E+rPT2 = -154.110174026578 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -555.935781732766
Vee = 149.348664997038
Vecp = 0.000000000000000E+000
T = 153.462179595092
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4440 -155.16198122
-0.4015 -153.04711586
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.015221 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.323168 s ] [ CPU TIME: 808.705221 s ] <<<<< ..
* Energy of state 1 -153.6894064445238
* S^2 of state 1 -0.4950984884054042E-17
* Saved determinants 39
--------------------------------------------------------------------------------
* Number of unique beta determinants 17
* Number of unique alpha determinants 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.015377 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.665913 s ] [ CPU TIME: 826.786204 s ] <<<<< ..
* Number of generators 39
.. >>>>> [ RES MEM : 3.015377 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.666190 s ] [ CPU TIME: 826.806838 s ] <<<<< ..
* Number of selectors 39
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6894064445238
.. >>>>> [ RES MEM : 3.015377 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.142902 s ] [ CPU TIME: 856.979296 s ] <<<<< ..
* Number of generators 39
.. >>>>> [ RES MEM : 3.015377 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.143163 s ] [ CPU TIME: 856.979516 s ] <<<<< ..
* Number of selectors 39
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 39
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3892449773848057E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
38 -154.2049264878 0.00 1.4892059520 0.2143426417 0.2503
========== ================= =========== =============== =============== =================
n_d = 39
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.015697 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.057368 s ] [ CPU TIME: 901.557509 s ] <<<<< ..
* Number of generators 39
.. >>>>> [ RES MEM : 3.015697 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.057569 s ] [ CPU TIME: 901.557664 s ] <<<<< ..
* Number of selectors 39
* 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 0.1749454184581729
Summary at N_det = 39
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.68940644
# PT2 -0.51552004 0.00000000
# rPT2 -0.42452602 0.00000000
#
# E+PT2 -154.20492649 0.00000000
# E+rPT2 -154.11393246 0.00000000
# ============ =============================
N_det = 39
N_states = 1
N_sop = 15
* State 1
< S^2 > = -4.950984884054042E-018
E = -153.689406444524
Variance = 1.48920595203930
PT norm = 0.462971534398022
PT2 = -0.515520043269085
rPT2 = -0.424526015625341
E+PT2 = -154.204926487793 +/- 0.000000000000000E+000
E+rPT2 = -154.113932460149 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.461685935225
Vee = 149.685921366270
Vecp = 0.000000000000000E+000
T = 153.636538517386
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4351 -154.26545008
-0.4440 -154.65881637
-0.4015 -153.09925767
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.016182 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.115550 s ] [ CPU TIME: 952.166277 s ] <<<<< ..
* Energy of state 1 -153.6998909349189
* S^2 of state 1 0.1932997958423902E-17
* Saved determinants 83
--------------------------------------------------------------------------------
* Number of unique beta determinants 38
* Number of unique alpha determinants 38
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.016430 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.451129 s ] [ CPU TIME: 970.288943 s ] <<<<< ..
* Number of generators 83
.. >>>>> [ RES MEM : 3.016430 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.451429 s ] [ CPU TIME: 970.310799 s ] <<<<< ..
* Number of selectors 83
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6998909349189
.. >>>>> [ RES MEM : 3.016430 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.902659 s ] [ CPU TIME: 999.047051 s ] <<<<< ..
* Number of generators 83
.. >>>>> [ RES MEM : 3.016430 GB ] [ VIRT MEM : 12.908272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.902860 s ] [ CPU TIME: 999.047203 s ] <<<<< ..
* Number of selectors 83
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 83
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4368988461792469E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
80 -154.2013438121 0.00 1.4765577257 0.2008770817 0.4099
========== ================= =========== =============== =============== =================
n_d = 83
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.024860 GB ] [ VIRT MEM : 12.916351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.024957 s ] [ CPU TIME: 1058.378716 s ] <<<<< ..
* Number of generators 83
.. >>>>> [ RES MEM : 3.024860 GB ] [ VIRT MEM : 12.916351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.025162 s ] [ CPU TIME: 1058.378871 s ] <<<<< ..
* Number of selectors 83
* 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 0.1939906194963771
Summary at N_det = 83
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.69989093
# PT2 -0.50145288 0.00000000
# rPT2 -0.41757219 0.00000000
#
# E+PT2 -154.20134381 0.00000000
# E+rPT2 -154.11746313 0.00000000
# ============ =============================
N_det = 83
N_states = 1
N_sop = 28
* State 1
< S^2 > = 1.932997958423902E-018
E = -153.699890934919
Variance = 1.47655772568272
PT norm = 0.448193129897646
PT2 = -0.501452877163175
rPT2 = -0.417572193532534
E+PT2 = -154.201343812082 +/- 0.000000000000000E+000
E+rPT2 = -154.117463128451 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.857115990829
Vee = 149.944856242242
Vecp = 0.000000000000000E+000
T = 153.762549206623
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4245 -154.32947731
-0.4351 -154.28926736
-0.4440 -154.54355927
-0.4015 -153.27400328
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.038212 GB ] [ VIRT MEM : 12.933964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.190500 s ] [ CPU TIME: 1115.259676 s ] <<<<< ..
* Energy of state 1 -153.7114406282531
* S^2 of state 1 0.1927612598698388E-17
* Saved determinants 172
--------------------------------------------------------------------------------
* Number of unique beta determinants 78
* Number of unique alpha determinants 78
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.038269 GB ] [ VIRT MEM : 12.933964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.609149 s ] [ CPU TIME: 1139.365028 s ] <<<<< ..
* Number of generators 172
.. >>>>> [ RES MEM : 3.038269 GB ] [ VIRT MEM : 12.933964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.609494 s ] [ CPU TIME: 1139.390143 s ] <<<<< ..
* Number of selectors 172
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7114406282531
.. >>>>> [ RES MEM : 3.038269 GB ] [ VIRT MEM : 12.933964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.132465 s ] [ CPU TIME: 1169.667013 s ] <<<<< ..
* Number of generators 172
.. >>>>> [ RES MEM : 3.038269 GB ] [ VIRT MEM : 12.933964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.132668 s ] [ CPU TIME: 1169.667167 s ] <<<<< ..
* Number of selectors 172
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 172
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5332896262407303E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
168 -154.1970224678 0.00 1.4543081678 0.1899105319 0.7286
========== ================= =========== =============== =============== =================
n_d = 172
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.038456 GB ] [ VIRT MEM : 12.933964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.158764 s ] [ CPU TIME: 1250.888068 s ] <<<<< ..
* Number of generators 172
.. >>>>> [ RES MEM : 3.038456 GB ] [ VIRT MEM : 12.933964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.158968 s ] [ CPU TIME: 1250.888225 s ] <<<<< ..
* Number of selectors 172
* 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 0.2154274978362213
Summary at N_det = 172
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.71144063
# PT2 -0.48558184 0.00000000
# rPT2 -0.40808265 0.00000000
#
# E+PT2 -154.19702247 0.00000000
# E+rPT2 -154.11952328 0.00000000
# ============ =============================
N_det = 172
N_states = 1
N_sop = 58
* State 1
< S^2 > = 1.927612598698388E-018
E = -153.711440628253
Variance = 1.45430816777509
PT norm = 0.435787255288605
PT2 = -0.485581839574856
rPT2 = -0.408082647029718
E+PT2 = -154.197022467828 +/- 0.000000000000000E+000
E+rPT2 = -154.119523275283 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.908901827747
Vee = 149.947875147544
Vecp = 0.000000000000000E+000
T = 153.799766444905
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4176 -154.20811657
-0.4245 -154.25564696
-0.4351 -154.26590600
-0.4440 -154.44215998
-0.4015 -153.57385674
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.108166 GB ] [ VIRT MEM : 13.008255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.334642 s ] [ CPU TIME: 1307.717934 s ] <<<<< ..
* Energy of state 1 -153.7254176167103
* S^2 of state 1 -0.2684729009756529E-17
* Saved determinants 346
--------------------------------------------------------------------------------
* Number of unique beta determinants 156
* Number of unique alpha determinants 156
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.108414 GB ] [ VIRT MEM : 13.008255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.753699 s ] [ CPU TIME: 1331.719860 s ] <<<<< ..
* Number of generators 346
.. >>>>> [ RES MEM : 3.108414 GB ] [ VIRT MEM : 13.008255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.753980 s ] [ CPU TIME: 1331.740429 s ] <<<<< ..
* Number of selectors 346
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7254176167103
.. >>>>> [ RES MEM : 3.108414 GB ] [ VIRT MEM : 13.008255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.276790 s ] [ CPU TIME: 1361.800903 s ] <<<<< ..
* Number of generators 346
.. >>>>> [ RES MEM : 3.108414 GB ] [ VIRT MEM : 13.008255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.276993 s ] [ CPU TIME: 1361.801057 s ] <<<<< ..
* Number of selectors 346
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 346
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7217390164732933E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
304 -154.1923578500 0.198E-02 1.4193833018 0.1797243619 1.0002
339 -154.1918716210 0.00 1.4188369517 0.1793276933 1.0442
========== ================= =========== =============== =============== =================
n_d = 346
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.109310 GB ] [ VIRT MEM : 13.008507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.266602 s ] [ CPU TIME: 1464.455581 s ] <<<<< ..
* Number of generators 346
.. >>>>> [ RES MEM : 3.109310 GB ] [ VIRT MEM : 13.008507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.266808 s ] [ CPU TIME: 1464.455739 s ] <<<<< ..
* Number of selectors 346
* 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 0.2416398575549736
Summary at N_det = 346
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.72541762
# PT2 -0.46645400 0.00000000
# rPT2 -0.39552535 0.00000000
#
# E+PT2 -154.19187162 0.00000000
# E+rPT2 -154.12094297 0.00000000
# ============ =============================
N_det = 346
N_states = 1
N_sop = 105
* State 1
< S^2 > = -2.684729009756529E-018
E = -153.725417616710
Variance = 1.41883695167253
PT norm = 0.423471006471666
PT2 = -0.466454004299146
rPT2 = -0.395525354776636
E+PT2 = -154.191871621009 +/- 0.000000000000000E+000
E+rPT2 = -154.120942971487 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.882140254591
Vee = 149.904872990368
Vecp = 0.000000000000000E+000
T = 153.802030040468
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4081 -154.16566008
-0.4176 -154.18260264
-0.4245 -154.21223872
-0.4351 -154.23208638
-0.4440 -154.35427404
-0.4015 -153.88905171
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.360706 GB ] [ VIRT MEM : 13.256847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.655820 s ] [ CPU TIME: 1531.646612 s ] <<<<< ..
* Energy of state 1 -153.7480846180324
* S^2 of state 1 -0.1701599206717445E-17
* Saved determinants 697
--------------------------------------------------------------------------------
* Number of unique beta determinants 282
* Number of unique alpha determinants 282
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.360706 GB ] [ VIRT MEM : 13.256847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.008939 s ] [ CPU TIME: 1550.225604 s ] <<<<< ..
* Number of generators 697
.. >>>>> [ RES MEM : 3.360706 GB ] [ VIRT MEM : 13.256847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.009217 s ] [ CPU TIME: 1550.246499 s ] <<<<< ..
* Number of selectors 697
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7480846180324
.. >>>>> [ RES MEM : 3.360706 GB ] [ VIRT MEM : 13.256847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.532764 s ] [ CPU TIME: 1580.535760 s ] <<<<< ..
* Number of generators 697
.. >>>>> [ RES MEM : 3.360706 GB ] [ VIRT MEM : 13.256847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.532969 s ] [ CPU TIME: 1580.535917 s ] <<<<< ..
* Number of selectors 697
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 697
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1101886924356222E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
298 -154.1826989972 0.250E-02 1.3587052596 0.1627200807 1.0272
687 -154.1837650140 0.00 1.3587977403 0.1632423370 1.8682
========== ================= =========== =============== =============== =================
n_d = 697
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.314034 GB ] [ VIRT MEM : 13.202671 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.214536 s ] [ CPU TIME: 1737.722917 s ] <<<<< ..
* Number of generators 697
.. >>>>> [ RES MEM : 3.314034 GB ] [ VIRT MEM : 13.202671 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.214741 s ] [ CPU TIME: 1737.723075 s ] <<<<< ..
* Number of selectors 697
* 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 0.2841842956188527
Summary at N_det = 697
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.74808462
# PT2 -0.43568040 0.00000000
# rPT2 -0.37453967 0.00000000
#
# E+PT2 -154.18376501 0.00000000
# E+rPT2 -154.12262428 0.00000000
# ============ =============================
N_det = 697
N_states = 1
N_sop = 193
* State 1
< S^2 > = -1.701599206717445E-018
E = -153.748084618032
Variance = 1.35879774027194
PT norm = 0.404032594001443
PT2 = -0.435680395996299
rPT2 = -0.374539665667688
E+PT2 = -154.183765014029 +/- 0.000000000000000E+000
E+rPT2 = -154.122624283700 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.838539217478
Vee = 149.837998676364
Vecp = 0.000000000000000E+000
T = 153.802636316037
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3955 -154.15263131
-0.4081 -154.15683921
-0.4176 -154.16583423
-0.4245 -154.18252242
-0.4351 -154.19906694
-0.4440 -154.27574862
-0.4015 -154.10889015
=========== ===================
* Number of unique alpha determinants 496
* Number of unique beta determinants 496
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.315166 GB ] [ VIRT MEM : 13.202671 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.295987 s ] [ CPU TIME: 1795.136141 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 3.315166 GB ] [ VIRT MEM : 13.202671 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.361503 s ] [ CPU TIME: 1799.767025 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.315166 GB ] [ VIRT MEM : 13.202671 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.365250 s ] [ CPU TIME: 1800.032720 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.315166 GB ] [ VIRT MEM : 13.202671 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.365553 s ] [ CPU TIME: 1800.054471 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1395
* Number of threads for diagonalization 72
* Memory(Gb) 0.3439892083406448E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.7482230687 0.000095 0.152E-01
2 -153.7773049156 0.000025 0.849E-02
3 -153.7790312688 0.000146 0.822E-03
4 -153.7802101245 0.000024 0.115E-03
5 -153.7803359092 0.000005 0.360E-05
6 -153.7803400271 0.000001 0.170E-06
7 -153.7803402218 0.000000 0.141E-07
8 -153.7803402385 0.000000 0.132E-08
9 -153.7803402401 0.000000 0.365E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.313114 GB ] [ VIRT MEM : 13.200253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.501939 s ] [ CPU TIME: 1809.713112 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.313114 GB ] [ VIRT MEM : 13.200253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.502266 s ] [ CPU TIME: 1809.736588 s ] <<<<< ..
* Energy of state 1 -153.7803402401413
* S^2 of state 1 0.7328920416450996E-10
* Saved determinants 1395
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.313251 GB ] [ VIRT MEM : 13.200253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.850161 s ] [ CPU TIME: 1828.710000 s ] <<<<< ..
* Number of generators 1395
.. >>>>> [ RES MEM : 3.313251 GB ] [ VIRT MEM : 13.200253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.850467 s ] [ CPU TIME: 1828.731938 s ] <<<<< ..
* Number of selectors 1395
* Number of comb teeth 43
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7803402401413
.. >>>>> [ RES MEM : 3.313251 GB ] [ VIRT MEM : 13.200253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.376297 s ] [ CPU TIME: 1857.603259 s ] <<<<< ..
* Number of generators 1395
.. >>>>> [ RES MEM : 3.313251 GB ] [ VIRT MEM : 13.200253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.376540 s ] [ CPU TIME: 1857.603453 s ] <<<<< ..
* Number of selectors 1395
* Number of comb teeth 43
* pt2_n_tasks_max 1
* Number of tasks 1395
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1857975739985705E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1718629676 0.258E-03 1.2690721313 0.1404664034 1.3176
========== ================= =========== =============== =============== =================
n_d = 1395
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.267883 GB ] [ VIRT MEM : 13.163879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.618356 s ] [ CPU TIME: 1989.246978 s ] <<<<< ..
* Number of generators 1395
.. >>>>> [ RES MEM : 3.267883 GB ] [ VIRT MEM : 13.163879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.618606 s ] [ CPU TIME: 1989.247181 s ] <<<<< ..
* Number of selectors 1395
* Number of comb teeth 43
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3451321415423760
Summary at N_det = 1395
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.78034024
# PT2 -0.39157385 0.00005039
# rPT2 -0.34334332 0.00004418
#
# E+PT2 -154.17191409 0.00005039
# E+rPT2 -154.12368356 0.00004418
# ============ =============================
N_det = 1395
N_states = 1
N_sop = 344
* State 1
< S^2 > = 7.328920416450996E-011
E = -153.780340240141
Variance = 1.26954343505136
PT norm = 0.374797527876715
PT2 = -0.391573849038328
rPT2 = -0.343343318839292
E+PT2 = -154.171914089180 +/- 5.039103577257377E-005
E+rPT2 = -154.123683558981 +/- 4.418432309613068E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.854287620930
Vee = 149.783341052099
Vecp = 0.000000000000000E+000
T = 153.840786721646
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3745 -154.13534182
-0.3955 -154.14137835
-0.4081 -154.14554028
-0.4176 -154.15140276
-0.4245 -154.16119625
-0.4351 -154.17247633
-0.4440 -154.21742547
=========== ===================
* Number of unique alpha determinants 829
* Number of unique beta determinants 829
.. >>>>> [ RES MEM : 3.269810 GB ] [ VIRT MEM : 13.163879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.570351 s ] [ CPU TIME: 2037.856099 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2796
* Number of threads for diagonalization 72
* Memory(Gb) 0.6281636655330658E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.7805087092 0.000116 0.197E-01
2 -153.8226862672 0.000017 0.867E-02
3 -153.8247459264 0.000024 0.910E-03
4 -153.8258789558 0.000015 0.130E-03
5 -153.8260452142 0.000004 0.787E-05
6 -153.8260564789 0.000000 0.423E-06
7 -153.8260571193 0.000000 0.133E-07
8 -153.8260571373 0.000000 0.756E-09
9 -153.8260571384 0.000000 0.332E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.067238 GB ] [ VIRT MEM : 12.957096 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.643362 s ] [ CPU TIME: 2043.100225 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.067238 GB ] [ VIRT MEM : 12.957096 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.643695 s ] [ CPU TIME: 2043.123551 s ] <<<<< ..
* Energy of state 1 -153.8260571384318
* S^2 of state 1 0.7212381830551320E-10
* Saved determinants 2796
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.067318 GB ] [ VIRT MEM : 12.957096 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.979742 s ] [ CPU TIME: 2062.476869 s ] <<<<< ..
* Number of generators 2795
.. >>>>> [ RES MEM : 3.067318 GB ] [ VIRT MEM : 12.957096 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.980039 s ] [ CPU TIME: 2062.498817 s ] <<<<< ..
* Number of selectors 2795
* Number of comb teeth 61
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8260571384318
.. >>>>> [ RES MEM : 3.067318 GB ] [ VIRT MEM : 12.957096 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.431512 s ] [ CPU TIME: 2091.650083 s ] <<<<< ..
* Number of generators 2795
.. >>>>> [ RES MEM : 3.067318 GB ] [ VIRT MEM : 12.957096 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.431719 s ] [ CPU TIME: 2091.650242 s ] <<<<< ..
* Number of selectors 2795
* Number of comb teeth 61
* pt2_n_tasks_max 1
* Number of tasks 2795
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3375369179993868E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1584356693 0.318E-03 1.1400153004 0.1121075059 2.4777
========== ================= =========== =============== =============== =================
n_d = 2796
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.087021 GB ] [ VIRT MEM : 12.980572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.761761 s ] [ CPU TIME: 2307.464943 s ] <<<<< ..
* Number of generators 2795
.. >>>>> [ RES MEM : 3.087021 GB ] [ VIRT MEM : 12.980572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.761971 s ] [ CPU TIME: 2307.465105 s ] <<<<< ..
* Number of selectors 2795
* Number of comb teeth 61
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4314688082550450
Summary at N_det = 2796
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.82605714
# PT2 -0.33213619 0.00008487
# rPT2 -0.29867191 0.00007632
#
# E+PT2 -154.15819333 0.00008487
# E+rPT2 -154.12472905 0.00007632
# ============ =============================
N_det = 2796
N_states = 1
N_sop = 642
* State 1
< S^2 > = 7.212381830551320E-011
E = -153.826057138432
Variance = 1.13888859003008
PT norm = 0.334729131861073
PT2 = -0.332136188513497
rPT2 = -0.298671914471299
E+PT2 = -154.158193326945 +/- 8.486852200867746E-005
E+rPT2 = -154.124729052903 +/- 7.631762157603975E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.830701713159
Vee = 149.684515768513
Vecp = 0.000000000000000E+000
T = 153.870309199170
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3433 -154.13171920
-0.3745 -154.13297816
-0.3955 -154.13601492
-0.4081 -154.13871095
-0.4176 -154.14228811
-0.4245 -154.14796699
-0.4351 -154.15492255
=========== ===================
* Number of unique alpha determinants 1363
* Number of unique beta determinants 1363
.. >>>>> [ RES MEM : 3.087372 GB ] [ VIRT MEM : 12.980572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.887377 s ] [ CPU TIME: 2360.679461 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5595
* Number of threads for diagonalization 72
* Memory(Gb) 0.1157119870185852E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8261109561 0.000031 0.224E-01
2 -153.8824082449 0.000003 0.483E-02
3 -153.8838914684 0.000005 0.533E-03
4 -153.8844675174 0.000001 0.687E-04
5 -153.8845666405 0.000001 0.385E-05
6 -153.8845725213 0.000000 0.269E-06
7 -153.8845729445 0.000000 0.782E-08
8 -153.8845729575 0.000000 0.160E-09
9 -153.8845729578 -0.000000 0.402E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.095726 GB ] [ VIRT MEM : 12.980572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.014079 s ] [ CPU TIME: 2369.615902 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.095726 GB ] [ VIRT MEM : 12.980572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.014426 s ] [ CPU TIME: 2369.640530 s ] <<<<< ..
* Energy of state 1 -153.8845729577599
* S^2 of state 1 -0.1535541453933469E-10
* Saved determinants 5595
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.095734 GB ] [ VIRT MEM : 12.980572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.525046 s ] [ CPU TIME: 2394.207565 s ] <<<<< ..
* Number of generators 5589
.. >>>>> [ RES MEM : 3.095734 GB ] [ VIRT MEM : 12.980572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.525359 s ] [ CPU TIME: 2394.230288 s ] <<<<< ..
* Number of selectors 5589
* Number of comb teeth 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8845729577599
.. >>>>> [ RES MEM : 3.096478 GB ] [ VIRT MEM : 12.980572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.052951 s ] [ CPU TIME: 2424.208200 s ] <<<<< ..
* Number of generators 5589
.. >>>>> [ RES MEM : 3.096478 GB ] [ VIRT MEM : 12.980572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.053198 s ] [ CPU TIME: 2424.208396 s ] <<<<< ..
* Number of selectors 5589
* Number of comb teeth 80
* pt2_n_tasks_max 1
* Number of tasks 5589
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6406848143786192E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1514703709 0.203E-03 0.9840767660 0.0838034831 4.8125
========== ================= =========== =============== =============== =================
n_d = 5595
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.157669 GB ] [ VIRT MEM : 13.039364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.796941 s ] [ CPU TIME: 2803.801839 s ] <<<<< ..
* Number of generators 5589
.. >>>>> [ RES MEM : 3.157669 GB ] [ VIRT MEM : 13.039364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.797157 s ] [ CPU TIME: 2803.802008 s ] <<<<< ..
* Number of selectors 5589
* Number of comb teeth 80
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5371999988919743
Summary at N_det = 5595
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.88457296
# PT2 -0.26627019 0.00009615
# rPT2 -0.24568671 0.00008872
#
# E+PT2 -154.15084315 0.00009615
# E+rPT2 -154.13025966 0.00008872
# ============ =============================
N_det = 5595
N_states = 1
N_sop = 1236
* State 1
< S^2 > = -1.535541453933469E-011
E = -153.884572957760
Variance = 0.978316196093304
PT norm = 0.289446727355931
PT2 = -0.266270193140364
rPT2 = -0.245686706335724
E+PT2 = -154.150843150900 +/- 9.614823410365905E-005
E+rPT2 = -154.130259664096 +/- 8.871568641733624E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.802173964513
Vee = 149.565451510430
Vecp = 0.000000000000000E+000
T = 153.902329889279
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2987 -154.15590451
-0.3433 -154.14648647
-0.3745 -154.14340500
-0.3955 -154.14315232
-0.4081 -154.14373796
-0.4176 -154.14521718
-0.4245 -154.14811734
=========== ===================
* Number of unique alpha determinants 2344
* Number of unique beta determinants 2344
.. >>>>> [ RES MEM : 3.159298 GB ] [ VIRT MEM : 13.039364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.786139 s ] [ CPU TIME: 2852.743955 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 11193
* Number of threads for diagonalization 72
* Memory(Gb) 0.2189331129193306E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8846002609 0.000015 0.238E-01
2 -153.9485944156 0.000003 0.274E-02
3 -153.9497779294 0.000004 0.278E-03
4 -153.9500728629 0.000004 0.282E-04
5 -153.9501182865 0.000000 0.156E-05
6 -153.9501209174 0.000000 0.132E-06
7 -153.9501211419 0.000000 0.591E-08
8 -153.9501211524 0.000000 0.155E-09
9 -153.9501211527 0.000000 0.487E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.171650 GB ] [ VIRT MEM : 13.049381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.015062 s ] [ CPU TIME: 2869.036896 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.168320 GB ] [ VIRT MEM : 13.044373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.015883 s ] [ CPU TIME: 2869.096370 s ] <<<<< ..
* Energy of state 1 -153.9501211526866
* S^2 of state 1 0.7355926073370628E-11
* Saved determinants 11193
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.169445 GB ] [ VIRT MEM : 13.044373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.685077 s ] [ CPU TIME: 2907.238391 s ] <<<<< ..
* Number of generators 11183
.. >>>>> [ RES MEM : 3.169445 GB ] [ VIRT MEM : 13.044373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.685416 s ] [ CPU TIME: 2907.263084 s ] <<<<< ..
* Number of selectors 11183
* Number of comb teeth 98
* pt2_n_tasks_max 2
* PT2 Energy denominator -153.9501211526866
.. >>>>> [ RES MEM : 3.169022 GB ] [ VIRT MEM : 13.040466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.164486 s ] [ CPU TIME: 2936.489659 s ] <<<<< ..
* Number of generators 11183
.. >>>>> [ RES MEM : 3.169022 GB ] [ VIRT MEM : 13.040466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.164718 s ] [ CPU TIME: 2936.489844 s ] <<<<< ..
* Number of selectors 11183
* Number of comb teeth 98
* pt2_n_tasks_max 2
* Number of tasks 11525
* Number of fragmented tasks 342
* Number of threads for PT2 72
* Memory (Gb) 0.1247344032302499
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1468259715 0.469E-03 0.7864454149 0.0565716760 4.6733
22 -154.1482339825 0.224E-03 0.7949831953 0.0568197834 5.6814
========== ================= =========== =============== =============== =================
n_d = 11193
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.264992 GB ] [ VIRT MEM : 13.122616 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.441242 s ] [ CPU TIME: 3400.444046 s ] <<<<< ..
* Number of generators 11183
.. >>>>> [ RES MEM : 3.264992 GB ] [ VIRT MEM : 13.122616 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.441542 s ] [ CPU TIME: 3400.444306 s ] <<<<< ..
* Number of selectors 11183
* 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 0.6516399134977259
Summary at N_det = 11193
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.95012115
# PT2 -0.19815142 0.00020045
# rPT2 -0.18749758 0.00018967
#
# E+PT2 -154.14827257 0.00020045
# E+rPT2 -154.13761873 0.00018967
# ============ =============================
N_det = 11193
N_states = 1
N_sop = 2344
* State 1
< S^2 > = 7.355926073370628E-012
E = -153.950121152687
Variance = 0.795277967989258
PT norm = 0.238372015505156
PT2 = -0.198151416597542
rPT2 = -0.187497575999220
E+PT2 = -154.148272569284 +/- 2.004524330581545E-004
E+rPT2 = -154.137618728686 +/- 1.896748756426307E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.750890819764
Vee = 149.420731190369
Vecp = 0.000000000000000E+000
T = 153.930218869664
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2457 -154.16133118
-0.2987 -154.15919514
-0.3433 -154.15386438
-0.3745 -154.15092958
-0.3955 -154.14984407
-0.4081 -154.14959202
-0.4176 -154.15006152
=========== ===================
* Number of unique alpha determinants 4126
* Number of unique beta determinants 4126
.. >>>>> [ RES MEM : 3.266346 GB ] [ VIRT MEM : 13.118710 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.633304 s ] [ CPU TIME: 3459.115342 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 22387
* Number of threads for diagonalization 72
* Memory(Gb) 0.4200313612818718E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9501240216 0.000001 0.193E-01
2 -154.0106824272 0.000002 0.140E-02
3 -154.0114581791 0.000001 0.137E-03
4 -154.0116121654 0.000001 0.945E-05
5 -154.0116280273 0.000000 0.514E-06
6 -154.0116288312 0.000000 0.368E-07
7 -154.0116288917 0.000000 0.183E-08
8 -154.0116288949 0.000000 0.666E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.289215 GB ] [ VIRT MEM : 13.148144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.147680 s ] [ CPU TIME: 3496.054686 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.280193 GB ] [ VIRT MEM : 13.132877 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.149361 s ] [ CPU TIME: 3496.176019 s ] <<<<< ..
* Energy of state 1 -154.0116288949433
* S^2 of state 1 0.1251549991184066E-09
* Saved determinants 22387
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.277546 GB ] [ VIRT MEM : 13.126530 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.829190 s ] [ CPU TIME: 3528.571069 s ] <<<<< ..
* Number of generators 22367
.. >>>>> [ RES MEM : 3.277546 GB ] [ VIRT MEM : 13.126530 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.829515 s ] [ CPU TIME: 3528.593967 s ] <<<<< ..
* Number of selectors 22367
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -154.0116288949433
.. >>>>> [ RES MEM : 3.276665 GB ] [ VIRT MEM : 13.123959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.267557 s ] [ CPU TIME: 3557.579544 s ] <<<<< ..
* Number of generators 22367
.. >>>>> [ RES MEM : 3.276665 GB ] [ VIRT MEM : 13.123959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.267811 s ] [ CPU TIME: 3557.579750 s ] <<<<< ..
* Number of selectors 22367
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 23231
* Number of fragmented tasks 432
* Number of threads for PT2 72
* Memory (Gb) 0.2460067424550653
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1503530185 0.193E-02 0.6097411938 0.0362940189 6.2619
15 -154.1506801545 0.462E-03 0.6097541874 0.0364462418 7.3689
19 -154.1504773721 0.361E-03 0.6082307014 0.0364297883 8.4673
27 -154.1504320798 0.277E-03 0.6073275306 0.0364485754 9.9970
========== ================= =========== =============== =============== =================
n_d = 22387
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.572357 GB ] [ VIRT MEM : 13.395184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.114086 s ] [ CPU TIME: 4360.637212 s ] <<<<< ..
* Number of generators 22367
.. >>>>> [ RES MEM : 3.572357 GB ] [ VIRT MEM : 13.395184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.114367 s ] [ CPU TIME: 4360.637443 s ] <<<<< ..
* Number of selectors 22367
* 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 0.7547623541480954
Summary at N_det = 22387
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.01162889
# PT2 -0.13882844 0.00021441
# rPT2 -0.13394496 0.00020687
#
# E+PT2 -154.15045734 0.00021441
# E+rPT2 -154.14557386 0.00020687
# ============ =============================
N_det = 22387
N_states = 1
N_sop = 4557
* State 1
< S^2 > = 1.251549991184066E-010
E = -154.011628894943
Variance = 0.607348088156404
PT norm = 0.190942003606012
PT2 = -0.138828441953261
rPT2 = -0.133944962814382
E+PT2 = -154.150457336897 +/- 2.144097911300221E-004
E+rPT2 = -154.145573857758 +/- 2.068676353050121E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.801402538663
Vee = 149.355516767329
Vecp = 0.000000000000000E+000
T = 153.984437269346
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1875 -154.16547110
-0.2457 -154.16369695
-0.2987 -154.16193825
-0.3433 -154.15844401
-0.3745 -154.15609609
-0.3955 -154.15493493
-0.4081 -154.15442874
=========== ===================
* Number of unique alpha determinants 7781
* Number of unique beta determinants 7781
.. >>>>> [ RES MEM : 3.574631 GB ] [ VIRT MEM : 13.395184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.501996 s ] [ CPU TIME: 4431.567700 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 44780
* Number of threads for diagonalization 72
* Memory(Gb) 0.8249824494123459E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0116367624 0.000004 0.133E-01
2 -154.0541452531 0.000001 0.441E-03
3 -154.0545577536 0.000000 0.662E-04
4 -154.0546124963 0.000000 0.199E-05
5 -154.0546155162 0.000000 0.115E-06
6 -154.0546157256 0.000000 0.867E-08
7 -154.0546157405 0.000000 0.472E-09
8 -154.0546157412 0.000000 0.258E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.614807 GB ] [ VIRT MEM : 13.445488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.108601 s ] [ CPU TIME: 4545.921043 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.596992 GB ] [ VIRT MEM : 13.415207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.111190 s ] [ CPU TIME: 4546.107747 s ] <<<<< ..
* Energy of state 1 -154.0546157412474
* S^2 of state 1 0.5820645708734388E-10
* Saved determinants 44780
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.579628 GB ] [ VIRT MEM : 13.395184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.069444 s ] [ CPU TIME: 4588.230695 s ] <<<<< ..
* Number of generators 44700
.. >>>>> [ RES MEM : 3.579628 GB ] [ VIRT MEM : 13.395184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.069832 s ] [ CPU TIME: 4588.259148 s ] <<<<< ..
* Number of selectors 44700
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -154.0546157412474
.. >>>>> [ RES MEM : 3.579685 GB ] [ VIRT MEM : 13.395184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.531795 s ] [ CPU TIME: 4617.782703 s ] <<<<< ..
* Number of generators 44700
.. >>>>> [ RES MEM : 3.579685 GB ] [ VIRT MEM : 13.395184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.532100 s ] [ CPU TIME: 4617.782958 s ] <<<<< ..
* Number of selectors 44700
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 53378
* Number of fragmented tasks 7166
* Number of threads for PT2 72
* Memory (Gb) 0.4886043705046177
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1535758764 0.738E-03 0.4763318645 0.0232255667 7.7559
9 -154.1546211429 0.521E-03 0.4804861770 0.0235010645 8.9012
12 -154.1543858261 0.349E-03 0.4794878133 0.0234506571 10.2482
13 -154.1543819440 0.320E-03 0.4793185737 0.0234523555 11.6614
19 -154.1540393493 0.228E-03 0.4767295682 0.0234195389 13.1584
20 -154.1541749346 0.189E-03 0.4772471207 0.0234577214 14.4582
24 -154.1540565848 0.184E-03 0.4771213261 0.0234189996 16.2722
========== ================= =========== =============== =============== =================
n_d = 44780
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.888741 GB ] [ VIRT MEM : 13.638950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.142597 s ] [ CPU TIME: 5831.394464 s ] <<<<< ..
* Number of generators 44700
.. >>>>> [ RES MEM : 3.888741 GB ] [ VIRT MEM : 13.638950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.142950 s ] [ CPU TIME: 5831.394766 s ] <<<<< ..
* Number of selectors 44700
* Number of comb teeth 100
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8242179070880490
Summary at N_det = 44780
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.05461574
# PT2 -0.09935879 0.00018242
# rPT2 -0.09708673 0.00017825
#
# E+PT2 -154.15397453 0.00018242
# E+rPT2 -154.15170247 0.00017825
# ============ =============================
N_det = 44780
N_states = 1
N_sop = 8869
* State 1
< S^2 > = 5.820645708734388E-011
E = -154.054615741247
Variance = 0.476552224072807
PT norm = 0.152978501856276
PT2 = -9.935879174201831E-002
rPT2 = -9.708672717904433E-002
E+PT2 = -154.153974532989 +/- 1.824235266327714E-004
E+rPT2 = -154.151702468426 +/- 1.782519981444697E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.860833625725
Vee = 149.323315247311
Vecp = 0.000000000000000E+000
T = 154.033083030122
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1339 -154.16784558
-0.1875 -154.16662445
-0.2457 -154.16520049
-0.2987 -154.16376330
-0.3433 -154.16121002
-0.3745 -154.15933927
-0.3955 -154.15829542
=========== ===================
* Number of unique alpha determinants 15863
* Number of unique beta determinants 15863
.. >>>>> [ RES MEM : 3.890785 GB ] [ VIRT MEM : 13.636269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.738071 s ] [ CPU TIME: 5918.874495 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 89594
* Number of threads for diagonalization 72
* Memory(Gb) 0.1658062040805817
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0546158856 0.000000 0.574E-02
2 -154.0727100534 0.000001 0.711E-03
3 -154.0732001139 0.000000 0.832E-04
4 -154.0733961390 0.000000 0.623E-04
5 -154.0734626380 0.000000 0.483E-05
6 -154.0734700075 0.000000 0.345E-06
7 -154.0734706974 0.000000 0.268E-07
8 -154.0734707450 0.000000 0.126E-08
9 -154.0734707474 0.000000 0.650E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.966084 GB ] [ VIRT MEM : 13.732632 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 120.157221 s ] [ CPU TIME: 6236.239384 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.926239 GB ] [ VIRT MEM : 13.671589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 120.163059 s ] [ CPU TIME: 6236.659423 s ] <<<<< ..
* Energy of state 1 -154.0734707474396
* S^2 of state 1 0.7757755504868334E-10
* Saved determinants 89594
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.792133 GB ] [ VIRT MEM : 13.533325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.611043 s ] [ CPU TIME: 6294.997655 s ] <<<<< ..
* Number of generators 88911
.. >>>>> [ RES MEM : 3.792133 GB ] [ VIRT MEM : 13.533325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.611566 s ] [ CPU TIME: 6295.035803 s ] <<<<< ..
* Number of selectors 88911
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -154.0734707474396
.. >>>>> [ RES MEM : 3.801003 GB ] [ VIRT MEM : 13.542683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.162479 s ] [ CPU TIME: 6327.180569 s ] <<<<< ..
* Number of generators 88911
.. >>>>> [ RES MEM : 3.801003 GB ] [ VIRT MEM : 13.542683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.162894 s ] [ CPU TIME: 6327.180928 s ] <<<<< ..
* Number of selectors 88911
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 109429
* Number of fragmented tasks 8606
* Number of threads for PT2 72
* Memory (Gb) 0.9740897974744439
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1589284752 0.839E-03 0.4306967566 0.0187617834 7.2568
4 -154.1587343660 0.583E-03 0.4283525285 0.0187716235 8.6534
5 -154.1589144237 0.566E-03 0.4303775385 0.0187680969 9.8738
6 -154.1589759824 0.505E-03 0.4312148383 0.0187843070 11.9668
9 -154.1592294849 0.444E-03 0.4327968788 0.0188269265 14.2931
12 -154.1593288188 0.433E-03 0.4336481567 0.0188404440 16.7218
17 -154.1590905193 0.348E-03 0.4329967916 0.0187689287 18.0618
18 -154.1592209926 0.353E-03 0.4336492116 0.0187943248 20.9648
20 -154.1591778602 0.274E-03 0.4337576970 0.0187795043 23.1072
27 -154.1595862768 0.289E-03 0.4360240398 0.0188536294 24.6852
28 -154.1596486951 0.285E-03 0.4367646491 0.0188543427 26.4788
32 -154.1595083165 0.268E-03 0.4356518557 0.0188392985 28.4328
35 -154.1594501924 0.241E-03 0.4358403176 0.0188116810 30.7758
38 -154.1593651859 0.244E-03 0.4351234324 0.0188040983 32.1650
40 -154.1593507647 0.236E-03 0.4348939203 0.0188060603 33.5148
43 -154.1593175170 0.233E-03 0.4343742232 0.0188160290 35.7658
49 -154.1593305354 0.205E-03 0.4344157959 0.0188177955 37.1992
51 -154.1593577190 0.196E-03 0.4346259385 0.0188225381 38.4288
54 -154.1593292896 0.186E-03 0.4343368580 0.0188221985 39.5402
55 -154.1593788390 0.189E-03 0.4346164298 0.0188309050 41.4258
65 -154.1594010722 0.160E-03 0.4348054601 0.0188366190 42.4638
69 -154.1593982228 0.153E-03 0.4345152314 0.0188432155 43.5292
74 -154.1594151625 0.141E-03 0.4347958026 0.0188407342 45.3036
========== ================= =========== =============== =============== =================
n_d = 89594
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.442837 GB ] [ VIRT MEM : 14.079388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169.429091 s ] [ CPU TIME: 9584.174260 s ] <<<<< ..
* Number of generators 88911
.. >>>>> [ RES MEM : 4.442837 GB ] [ VIRT MEM : 14.079388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169.429517 s ] [ CPU TIME: 9584.174633 s ] <<<<< ..
* Number of selectors 88911
* Number of comb teeth 100
* pt2_n_tasks_max 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8489205706679790
Summary at N_det = 89594
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.07347075
# PT2 -0.08596043 0.00014002
# rPT2 -0.08437058 0.00013743
#
# E+PT2 -154.15943117 0.00014002
# E+rPT2 -154.15784133 0.00013743
# ============ =============================
N_det = 89594
N_states = 1
N_sop = 15690
* State 1
< S^2 > = 7.757755504868334E-011
E = -154.073470747440
Variance = 0.434898699664247
PT norm = 0.137272011574844
PT2 = -8.596042754863914E-002
rPT2 = -8.437058162129570E-002
E+PT2 = -154.159431174988 +/- 1.400218310197140E-004
E+rPT2 = -154.157841329061 +/- 1.374321145172001E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.880267269911
Vee = 149.307077914941
Vecp = 0.000000000000000E+000
T = 154.049899000485
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0971 -154.19857217
-0.1339 -154.17581271
-0.1875 -154.17120191
-0.2457 -154.16877285
-0.2987 -154.16698246
-0.3433 -154.16459443
-0.3745 -154.16284048
=========== ===================
* Number of unique beta determinants 29769
* Number of unique alpha determinants 29769
.. >>>>> [ RES MEM : 4.497894 GB ] [ VIRT MEM : 14.122204 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 172.511379 s ] [ CPU TIME: 9717.114408 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 179203
* Number of threads for diagonalization 72
* Memory(Gb) 0.3257264420390129
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0734708327 0.000000 0.261E-02
2 -154.0818057337 0.000000 0.132E-02
3 -154.0825990335 0.000000 0.275E-03
4 -154.0836091494 0.000002 0.288E-03
5 -154.0841856238 0.000000 0.617E-04
6 -154.0843144743 0.000000 0.103E-04
7 -154.0843379584 0.000000 0.106E-05
8 -154.0843400417 0.000000 0.629E-07
9 -154.0843401662 0.000000 0.377E-08
10 -154.0843401729 0.000000 0.198E-09
11 -154.0843401733 0.000000 0.130E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.480694 GB ] [ VIRT MEM : 14.109722 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 198.901872 s ] [ CPU TIME: 10615.665434 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.384720 GB ] [ VIRT MEM : 13.988621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 198.914695 s ] [ CPU TIME: 10616.586910 s ] <<<<< ..
* Energy of state 1 -154.0843401733308
* S^2 of state 1 0.3247931563108115E-10
* Saved determinants 179203
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.277866 GB ] [ VIRT MEM : 13.877522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 201.308054 s ] [ CPU TIME: 10686.603036 s ] <<<<< ..
* Number of generators 177162
.. >>>>> [ RES MEM : 4.277866 GB ] [ VIRT MEM : 13.877522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 201.308779 s ] [ CPU TIME: 10686.655863 s ] <<<<< ..
* Number of selectors 177162
* Number of comb teeth 100
* pt2_n_tasks_max 18
* PT2 Energy denominator -154.0843401733308
.. >>>>> [ RES MEM : 4.234940 GB ] [ VIRT MEM : 13.832680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 201.834718 s ] [ CPU TIME: 10720.167354 s ] <<<<< ..
* Number of generators 177162
.. >>>>> [ RES MEM : 4.234940 GB ] [ VIRT MEM : 13.832680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 201.835328 s ] [ CPU TIME: 10720.167909 s ] <<<<< ..
* Number of selectors 177162
* Number of comb teeth 100
* pt2_n_tasks_max 18
* Number of tasks 218224
* Number of fragmented tasks 10710
* Number of threads for PT2 72
* Memory (Gb) 1.944887532815337
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1667178719 0.166E-02 0.4222227604 0.0177209756 12.3858
4 -154.1663784717 0.884E-03 0.4191589833 0.0176997396 15.0678
6 -154.1676639342 0.104E-02 0.4274399269 0.0179324135 16.5998
7 -154.1673700455 0.921E-03 0.4247354130 0.0179085147 19.1788
8 -154.1675196207 0.749E-03 0.4267506659 0.0179067644 20.5568
10 -154.1680209677 0.712E-03 0.4306807732 0.0179697869 23.4751
13 -154.1679642035 0.564E-03 0.4292254428 0.0179910658 25.1047
14 -154.1680693193 0.532E-03 0.4303637433 0.0179917095 27.4738
18 -154.1684308723 0.486E-03 0.4324000170 0.0180563661 29.6681
19 -154.1682693822 0.490E-03 0.4313596619 0.0180317137 31.4584
23 -154.1680328216 0.424E-03 0.4291783697 0.0180205227 32.9758
24 -154.1679444789 0.416E-03 0.4287876009 0.0180031480 35.0208
27 -154.1678264846 0.373E-03 0.4279571235 0.0179865544 38.8329
30 -154.1676822620 0.355E-03 0.4271551383 0.0179569292 41.0718
33 -154.1676412062 0.353E-03 0.4270362000 0.0179471889 44.0318
34 -154.1677036562 0.336E-03 0.4274475195 0.0179569309 45.1588
37 -154.1677277015 0.301E-03 0.4280341920 0.0179429985 46.1718
39 -154.1677854173 0.290E-03 0.4286076281 0.0179445856 47.9698
42 -154.1677431545 0.272E-03 0.4283256403 0.0179345760 50.7077
43 -154.1677390790 0.265E-03 0.4283305982 0.0179317359 51.7648
47 -154.1677016730 0.244E-03 0.4280893196 0.0179236008 53.0858
49 -154.1676443187 0.231E-03 0.4277014581 0.0179143523 54.2918
52 -154.1676978951 0.220E-03 0.4280798180 0.0179217082 56.0126
53 -154.1677587919 0.224E-03 0.4284808434 0.0179305615 57.0869
58 -154.1677372889 0.208E-03 0.4283612603 0.0179264056 58.1439
60 -154.1677411366 0.206E-03 0.4284598140 0.0179240866 59.6808
62 -154.1677057802 0.201E-03 0.4283358660 0.0179166877 60.7058
63 -154.1677276962 0.199E-03 0.4284027301 0.0179218493 61.7908
67 -154.1676525409 0.193E-03 0.4278572193 0.0179090022 62.8159
71 -154.1676682196 0.185E-03 0.4280243076 0.0179083892 64.1659
73 -154.1676274718 0.174E-03 0.4279102788 0.0178962822 65.7248
74 -154.1676615876 0.175E-03 0.4281407186 0.0179017572 67.6576
80 -154.1677454816 0.170E-03 0.4286561494 0.0179170730 69.2718
82 -154.1677507882 0.177E-03 0.4286003013 0.0179198591 70.3888
85 -154.1677235001 0.173E-03 0.4284673059 0.0179139244 71.6902
87 -154.1677369930 0.165E-03 0.4285140448 0.0179186318 75.0157
93 -154.1677707345 0.166E-03 0.4289265826 0.0179189834 76.2078
98 -154.1678204278 0.165E-03 0.4292853429 0.0179257911 77.6358
104 -154.1677793100 0.148E-03 0.4290733296 0.0179189389 78.7938
107 -154.1677777856 0.146E-03 0.4290226952 0.0179192009 80.7316
========== ================= =========== =============== =============== =================
n_d = 179203
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.625721 GB ] [ VIRT MEM : 15.137867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 285.660795 s ] [ CPU TIME: 16558.166024 s ] <<<<< ..
* Number of generators 177162
.. >>>>> [ RES MEM : 5.625721 GB ] [ VIRT MEM : 15.137867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 285.661496 s ] [ CPU TIME: 16558.166669 s ] <<<<< ..
* Number of selectors 177162
* Number of comb teeth 100
* pt2_n_tasks_max 18
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8554456498434881
Summary at N_det = 179203
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.08434017
# PT2 -0.08341601 0.00014478
# rPT2 -0.08194761 0.00014224
#
# E+PT2 -154.16775619 0.00014478
# E+rPT2 -154.16628778 0.00014224
# ============ =============================
N_det = 179203
N_states = 1
N_sop = 25618
* State 1
< S^2 > = 3.247931563108115E-011
E = -154.084340173331
Variance = 0.428886915910590
PT norm = 0.133861090701244
PT2 = -8.341601335549417E-002
rPT2 = -8.194761118818980E-002
E+PT2 = -154.167756186686 +/- 1.447839768047923E-004
E+rPT2 = -154.166287784519 +/- 1.422352922443703E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.871804523936
Vee = 149.284077861552
Vecp = 0.000000000000000E+000
T = 154.053566882009
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0844 -154.45195650
-0.0971 -154.22927800
-0.1339 -154.18738529
-0.1875 -154.17842033
-0.2457 -154.17442570
-0.2987 -154.17193255
-0.3433 -154.16932696
=========== ===================
* Number of unique beta determinants 54485
* Number of unique alpha determinants 54485
.. >>>>> [ RES MEM : 5.648746 GB ] [ VIRT MEM : 15.131184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 290.635450 s ] [ CPU TIME: 16812.699481 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 358424
* Number of threads for diagonalization 72
* Memory(Gb) 0.6364248320460320
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0843402642 0.000000 0.262E-02
2 -154.0931935226 0.000000 0.126E-02
3 -154.0940374311 0.000000 0.319E-03
4 -154.0957922495 0.000003 0.712E-03
5 -154.0973896245 0.000001 0.189E-03
6 -154.0977967870 0.000000 0.381E-04
7 -154.0978777395 0.000000 0.490E-05
8 -154.0978890995 0.000000 0.480E-06
9 -154.0978900533 0.000000 0.445E-07
10 -154.0978901339 0.000000 0.322E-08
11 -154.0978901405 0.000000 0.396E-09
12 -154.0978901412 0.000000 0.399E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.837318 GB ] [ VIRT MEM : 15.353523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 335.885515 s ] [ CPU TIME: 18913.278677 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.468960 GB ] [ VIRT MEM : 14.951656 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 335.951046 s ] [ CPU TIME: 18917.985857 s ] <<<<< ..
* Energy of state 1 -154.0978901412218
* S^2 of state 1 0.7188724651144143E-10
* Saved determinants 358424
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.464222 GB ] [ VIRT MEM : 14.942848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 340.710586 s ] [ CPU TIME: 19011.761979 s ] <<<<< ..
* Number of generators 353454
.. >>>>> [ RES MEM : 5.464222 GB ] [ VIRT MEM : 14.942848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 340.711683 s ] [ CPU TIME: 19011.840252 s ] <<<<< ..
* Number of selectors 353454
* Number of comb teeth 100
* pt2_n_tasks_max 36
* PT2 Energy denominator -154.0978901412218
.. >>>>> [ RES MEM : 5.525146 GB ] [ VIRT MEM : 14.996452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 341.307651 s ] [ CPU TIME: 19051.507110 s ] <<<<< ..
* Number of generators 353454
.. >>>>> [ RES MEM : 5.525146 GB ] [ VIRT MEM : 14.996452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 341.308649 s ] [ CPU TIME: 19051.508052 s ] <<<<< ..
* Number of selectors 353454
* Number of comb teeth 100
* pt2_n_tasks_max 36
* Number of tasks 458714
* Number of fragmented tasks 15730
* Number of threads for PT2 72
* Memory (Gb) 3.886509726122022
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1776498325 0.755E-03 0.4215510960 0.0166288098 21.0008
4 -154.1773666944 0.594E-03 0.4194657286 0.0165909724 23.1110
5 -154.1780216941 0.858E-03 0.4216484675 0.0167441248 25.1085
6 -154.1778489166 0.776E-03 0.4207541767 0.0167171519 28.0876
7 -154.1777348642 0.661E-03 0.4207757429 0.0166764098 31.0275
8 -154.1778226991 0.576E-03 0.4202758804 0.0167234234 33.5835
9 -154.1776896413 0.521E-03 0.4186857169 0.0167234389 37.0474
10 -154.1776523128 0.465E-03 0.4186694916 0.0167151573 38.5055
13 -154.1777694702 0.528E-03 0.4189357145 0.0167427883 39.7173
14 -154.1777808172 0.488E-03 0.4184879411 0.0167654381 43.6404
15 -154.1779090132 0.472E-03 0.4193154794 0.0167828417 46.3505
18 -154.1777888854 0.405E-03 0.4182016286 0.0167710053 48.0116
19 -154.1778204025 0.384E-03 0.4183130679 0.0167818497 50.2956
20 -154.1775818273 0.437E-03 0.4167708569 0.0167446598 51.5923
21 -154.1776355312 0.419E-03 0.4171741743 0.0167490424 55.0076
24 -154.1775012638 0.362E-03 0.4157255320 0.0167487927 56.8571
25 -154.1773634692 0.374E-03 0.4150222699 0.0167198692 58.9595
27 -154.1775277343 0.364E-03 0.4162583080 0.0167425623 60.0842
28 -154.1774869463 0.353E-03 0.4161213377 0.0167351395 64.0405
29 -154.1775180426 0.343E-03 0.4164038717 0.0167377516 66.2965
30 -154.1775616414 0.334E-03 0.4165812524 0.0167490165 68.3155
33 -154.1774470486 0.320E-03 0.4155048484 0.0167415727 71.5634
34 -154.1773504044 0.314E-03 0.4149748347 0.0167247105 73.8265
35 -154.1773483690 0.305E-03 0.4149534793 0.0167269313 74.9075
36 -154.1773082393 0.299E-03 0.4147007089 0.0167196564 76.9616
39 -154.1775332002 0.308E-03 0.4155924430 0.0167756207 81.0230
41 -154.1775689994 0.303E-03 0.4156954006 0.0167876865 82.9095
43 -154.1775451424 0.294E-03 0.4157197062 0.0167785181 85.4185
47 -154.1774249829 0.285E-03 0.4150709970 0.0167539828 89.0805
48 -154.1774478697 0.280E-03 0.4152671781 0.0167571461 91.0878
52 -154.1773854044 0.248E-03 0.4152041330 0.0167387180 94.5905
54 -154.1773470741 0.240E-03 0.4150668036 0.0167293936 97.2056
56 -154.1773285127 0.233E-03 0.4151344202 0.0167194456 98.8716
58 -154.1773281281 0.211E-03 0.4150723963 0.0167197509 100.0775
60 -154.1773192901 0.204E-03 0.4149507524 0.0167208747 101.2444
67 -154.1771907751 0.195E-03 0.4142183271 0.0166968033 106.0815
69 -154.1772136127 0.192E-03 0.4143852758 0.0167005609 107.1175
73 -154.1772356140 0.189E-03 0.4144023667 0.0167085306 109.3792
74 -154.1772430248 0.186E-03 0.4143306077 0.0167141053 111.1548
76 -154.1772328703 0.182E-03 0.4142106863 0.0167143687 112.1837
77 -154.1772642014 0.182E-03 0.4143434678 0.0167213375 115.0975
80 -154.1772622435 0.179E-03 0.4144668001 0.0167163248 117.8936
85 -154.1773072359 0.173E-03 0.4145778895 0.0167287030 120.8155
89 -154.1773026302 0.167E-03 0.4144785526 0.0167300303 123.8456
91 -154.1773406564 0.166E-03 0.4146576778 0.0167392996 125.3950
93 -154.1773313675 0.162E-03 0.4146065788 0.0167372924 126.5813
97 -154.1774105514 0.163E-03 0.4153124962 0.0167451455 129.5505
98 -154.1773973736 0.162E-03 0.4152555725 0.0167420007 131.3145
104 -154.1774363458 0.158E-03 0.4153707332 0.0167530440 132.6920
105 -154.1774338645 0.156E-03 0.4153562102 0.0167528279 136.2631
111 -154.1774389287 0.151E-03 0.4151690958 0.0167601748 137.5548
114 -154.1774273894 0.147E-03 0.4150832341 0.0167580733 139.8205
118 -154.1774438097 0.142E-03 0.4151112847 0.0167619476 143.4908
122 -154.1774783446 0.140E-03 0.4154198052 0.0167648446 144.8373
========== ================= =========== =============== =============== =================
n_d = 358424
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.896164 GB ] [ VIRT MEM : 15.370892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 489.030989 s ] [ CPU TIME: 29433.016547 s ] <<<<< ..
* Number of generators 353454
.. >>>>> [ RES MEM : 5.896164 GB ] [ VIRT MEM : 15.370892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 489.031964 s ] [ CPU TIME: 29433.017466 s ] <<<<< ..
* Number of selectors 353454
* Number of comb teeth 100
* pt2_n_tasks_max 36
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8642872701595039
Summary at N_det = 358424
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.09789014
# PT2 -0.07958820 0.00014000
# rPT2 -0.07827592 0.00013770
#
# E+PT2 -154.17747834 0.00014000
# E+rPT2 -154.17616606 0.00013770
# ============ =============================
N_det = 358424
N_states = 1
N_sop = 40457
* State 1
< S^2 > = 7.188724651144143E-011
E = -154.097890141222
Variance = 0.415419805192808
PT norm = 0.129479128086803
PT2 = -7.958820341728748E-002
rPT2 = -7.827591978537160E-002
E+PT2 = -154.177478344639 +/- 1.400041992576507E-004
E+rPT2 = -154.176166061007 +/- 1.376957513822536E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.862737029977
Vee = 149.254503388343
Vecp = 0.000000000000000E+000
T = 154.060523893368
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0819 -154.38675870
-0.0844 -154.40981146
-0.0971 -154.26187740
-0.1339 -154.20097457
-0.1875 -154.18704274
-0.2457 -154.18125211
-0.2987 -154.17792930
=========== ===================
* Number of unique beta determinants 98950
* Number of unique alpha determinants 98950
.. >>>>> [ RES MEM : 6.026035 GB ] [ VIRT MEM : 15.418999 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 498.211027 s ] [ CPU TIME: 29979.804454 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 716852
* Number of threads for diagonalization 72
* Memory(Gb) 1.243129756301641
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0978902020 0.000000 0.261E-02
2 -154.1070883898 0.000000 0.570E-03
3 -154.1075367241 0.000000 0.135E-03
4 -154.1079825691 0.000001 0.165E-03
5 -154.1084130773 0.000000 0.775E-04
6 -154.1087175443 0.000001 0.354E-04
7 -154.1087963119 0.000000 0.424E-05
8 -154.1088051181 0.000000 0.617E-06
9 -154.1088063486 0.000000 0.624E-07
10 -154.1088064780 0.000000 0.499E-08
11 -154.1088064883 0.000000 0.411E-09
12 -154.1088064891 0.000000 0.313E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.767822 GB ] [ VIRT MEM : 16.215862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 592.754199 s ] [ CPU TIME: 35515.382890 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.030796 GB ] [ VIRT MEM : 15.413605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 592.839706 s ] [ CPU TIME: 35520.049320 s ] <<<<< ..
* Energy of state 1 -154.1088064891130
* S^2 of state 1 0.2992055222000113E-10
* Saved determinants 716852
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.027943 GB ] [ VIRT MEM : 15.406948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 601.125803 s ] [ CPU TIME: 35663.139741 s ] <<<<< ..
* Number of generators 705793
.. >>>>> [ RES MEM : 6.027943 GB ] [ VIRT MEM : 15.406948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 601.127732 s ] [ CPU TIME: 35663.276900 s ] <<<<< ..
* Number of selectors 705793
* Number of comb teeth 100
* pt2_n_tasks_max 71
* PT2 Energy denominator -154.1088064891130
.. >>>>> [ RES MEM : 6.138783 GB ] [ VIRT MEM : 15.502937 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 602.139592 s ] [ CPU TIME: 35722.962636 s ] <<<<< ..
* Number of generators 705793
.. >>>>> [ RES MEM : 6.138783 GB ] [ VIRT MEM : 15.502937 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 602.141355 s ] [ CPU TIME: 35722.964341 s ] <<<<< ..
* Number of selectors 705793
* Number of comb teeth 100
* pt2_n_tasks_max 71
* Number of tasks 904950
* Number of fragmented tasks 19271
* Number of threads for PT2 72
* Memory (Gb) 7.769559454582631
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1833679867 0.119E-02 0.4051611480 0.0149460209 48.4335
5 -154.1823673856 0.973E-03 0.3984513122 0.0148152167 55.2962
6 -154.1821729393 0.851E-03 0.3974678746 0.0147659043 64.2272
7 -154.1820852533 0.719E-03 0.3958193862 0.0147814992 66.7610
9 -154.1820960409 0.628E-03 0.3966502376 0.0147658669 72.3119
10 -154.1821286387 0.560E-03 0.3972270391 0.0147684791 73.5619
11 -154.1819994046 0.522E-03 0.3961210232 0.0147589408 75.3010
12 -154.1820777827 0.483E-03 0.3958973855 0.0147905095 80.3650
13 -154.1819414193 0.464E-03 0.3953909317 0.0147522448 88.3750
14 -154.1819836228 0.407E-03 0.3954690004 0.0147643291 89.6911
15 -154.1820732853 0.390E-03 0.3959328911 0.0147824865 96.7037
18 -154.1823947662 0.390E-03 0.3986712171 0.0148194708 98.2670
19 -154.1823276374 0.398E-03 0.3978284193 0.0148200229 104.3823
20 -154.1822958344 0.379E-03 0.3976231598 0.0148161045 107.8879
22 -154.1823520429 0.352E-03 0.3981211981 0.0148195354 114.4660
24 -154.1823110417 0.354E-03 0.3974047542 0.0148254459 116.9379
27 -154.1822731295 0.344E-03 0.3978368648 0.0147952017 122.0471
28 -154.1822986928 0.332E-03 0.3980492647 0.0148009388 130.1059
29 -154.1821679885 0.347E-03 0.3972482346 0.0147785565 133.0420
30 -154.1821373664 0.336E-03 0.3968341544 0.0147809048 135.6750
32 -154.1819824900 0.335E-03 0.3959708540 0.0147461235 139.7579
34 -154.1821275538 0.311E-03 0.3971232111 0.0147662547 147.3399
35 -154.1820607978 0.309E-03 0.3964410039 0.0147629278 148.4850
38 -154.1821752160 0.340E-03 0.3970057570 0.0147876037 152.2221
39 -154.1821157099 0.336E-03 0.3965438333 0.0147806970 155.1500
41 -154.1821113016 0.325E-03 0.3963833368 0.0147842621 159.7649
42 -154.1820867517 0.318E-03 0.3963702750 0.0147755363 164.8809
43 -154.1820659791 0.311E-03 0.3961504731 0.0147751259 166.4710
45 -154.1820925546 0.299E-03 0.3962087216 0.0147827612 168.5850
47 -154.1820305486 0.291E-03 0.3958148044 0.0147716492 172.7899
48 -154.1820995439 0.293E-03 0.3961559414 0.0147864830 174.0241
49 -154.1820766081 0.288E-03 0.3959296617 0.0147848302 175.2219
50 -154.1821321559 0.288E-03 0.3963305638 0.0147920318 176.8589
51 -154.1821297733 0.279E-03 0.3963551248 0.0147911944 179.4570
52 -154.1821391657 0.274E-03 0.3964379281 0.0147923875 183.0480
54 -154.1821595832 0.264E-03 0.3965554109 0.0147977365 185.6660
55 -154.1821617525 0.259E-03 0.3965664828 0.0147981279 190.9779
60 -154.1820525178 0.236E-03 0.3956750769 0.0147875721 194.7296
61 -154.1820126750 0.236E-03 0.3955062684 0.0147796114 197.4294
63 -154.1820397543 0.229E-03 0.3955828887 0.0147866961 201.6440
67 -154.1819649599 0.222E-03 0.3951358145 0.0147718311 204.0435
69 -154.1819185130 0.220E-03 0.3948321728 0.0147634440 207.3839
70 -154.1819117637 0.217E-03 0.3948805290 0.0147605996 209.9083
71 -154.1819040242 0.214E-03 0.3947154761 0.0147626092 212.8000
74 -154.1818565858 0.208E-03 0.3943391776 0.0147572420 216.4001
76 -154.1818365582 0.201E-03 0.3942737658 0.0147518135 218.7469
77 -154.1818681749 0.201E-03 0.3944621293 0.0147567914 227.7219
84 -154.1819112558 0.193E-03 0.3946520025 0.0147667903 231.0407
86 -154.1819004376 0.185E-03 0.3946076199 0.0147654193 234.5890
87 -154.1819354544 0.186E-03 0.3947678264 0.0147732966 236.1829
89 -154.1819401334 0.185E-03 0.3947898770 0.0147743683 237.4420
91 -154.1819214925 0.182E-03 0.3946304872 0.0147731788 242.3781
94 -154.1818916997 0.174E-03 0.3942098416 0.0147765445 244.9554
95 -154.1818601792 0.175E-03 0.3939962312 0.0147717040 246.0811
96 -154.1818519099 0.174E-03 0.3939445605 0.0147703548 251.1219
97 -154.1818463960 0.172E-03 0.3938950962 0.0147700392 252.2190
98 -154.1818880379 0.175E-03 0.3941857596 0.0147761205 253.8039
104 -154.1818847481 0.168E-03 0.3940397733 0.0147790414 262.0900
111 -154.1817962430 0.163E-03 0.3933948251 0.0147671563 271.3297
115 -154.1817863600 0.160E-03 0.3933875559 0.0147640064 272.3328
120 -154.1817957138 0.152E-03 0.3932306517 0.0147723640 276.9992
121 -154.1817712685 0.153E-03 0.3930993678 0.0147676508 278.8132
123 -154.1817812216 0.153E-03 0.3932357519 0.0147668440 285.3350
124 -154.1817661370 0.153E-03 0.3931409526 0.0147644775 287.6969
125 -154.1817645042 0.152E-03 0.3931351726 0.0147641341 288.9078
126 -154.1817613166 0.151E-03 0.3931386999 0.0147628693 290.7660
131 -154.1818260273 0.148E-03 0.3934681679 0.0147756156 293.0539
134 -154.1818021840 0.146E-03 0.3933552134 0.0147704547 299.9881
138 -154.1818161044 0.139E-03 0.3933684733 0.0147750059 304.3879
139 -154.1817916635 0.140E-03 0.3931789892 0.0147719050 307.3841
143 -154.1818116221 0.138E-03 0.3933695745 0.0147737431 310.6299
147 -154.1818160247 0.133E-03 0.3932991803 0.0147773982 313.6497
152 -154.1818222199 0.129E-03 0.3933962608 0.0147762497 316.1412
153 -154.1818373035 0.127E-03 0.3934446858 0.0147806795 318.9977
154 -154.1818413435 0.126E-03 0.3934507443 0.0147818093 323.4496
157 -154.1818285863 0.124E-03 0.3933243648 0.0147809099 325.9413
========== ================= =========== =============== =============== =================
n_d = 716852
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.604572 GB ] [ VIRT MEM : 15.280556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 932.244220 s ] [ CPU TIME: 58929.676355 s ] <<<<< ..
* Number of generators 705793
.. >>>>> [ RES MEM : 5.604572 GB ] [ VIRT MEM : 15.280556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 932.245923 s ] [ CPU TIME: 58929.678002 s ] <<<<< ..
* Number of selectors 705793
* Number of comb teeth 100
* pt2_n_tasks_max 71
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8762271713182445
Summary at N_det = 716852
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.10880649
# PT2 -0.07302210 0.00012403
# rPT2 -0.07195849 0.00012223
#
# E+PT2 -154.18182859 0.00012403
# E+rPT2 -154.18076497 0.00012223
# ============ =============================
N_det = 716852
N_states = 1
N_sop = 60932
* State 1
< S^2 > = 2.992055222000113E-011
E = -154.108806489113
Variance = 0.393324364835322
PT norm = 0.121576765274320
PT2 = -7.302209722760494E-002
rPT2 = -7.195848534248647E-002
E+PT2 = -154.181828586341 +/- 1.240340558729657E-004
E+rPT2 = -154.180764974456 +/- 1.222274233467218E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.930102354783
Vee = 149.286288550503
Vecp = 0.000000000000000E+000
T = 154.085187708122
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0783 -154.23314871
-0.0819 -154.28048128
-0.0844 -154.31184771
-0.0971 -154.26794667
-0.1339 -154.21059691
-0.1875 -154.19369459
-0.2457 -154.18669147
=========== ===================
* Number of unique beta determinants 178465
* Number of unique alpha determinants 178465
.. >>>>> [ RES MEM : 5.585632 GB ] [ VIRT MEM : 15.226254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 953.182478 s ] [ CPU TIME: 60318.039100 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1433726
* Number of threads for diagonalization 72
* Memory(Gb) 2.428750105202198
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1088064980 0.000000 0.177E-02
2 -154.1154823020 0.000000 0.345E-03
3 -154.1157504026 0.000000 0.599E-04
4 -154.1158986469 0.000001 0.255E-04
5 -154.1159610030 0.000000 0.707E-05
6 -154.1159915683 0.000000 0.570E-05
7 -154.1160183381 0.000000 0.319E-05
8 -154.1160255325 0.000000 0.555E-06
9 -154.1160265813 0.000000 0.669E-07
10 -154.1160267455 0.000000 0.104E-07
11 -154.1160267662 0.000000 0.980E-09
12 -154.1160267683 0.000000 0.936E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.494385 GB ] [ VIRT MEM : 15.986164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1194.252129 s ] [ CPU TIME: 75668.813126 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.020226 GB ] [ VIRT MEM : 14.383125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1194.435392 s ] [ CPU TIME: 75676.477044 s ] <<<<< ..
* Energy of state 1 -154.1160267682866
* S^2 of state 1 0.1439419315528232E-10
* Saved determinants 1433726
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.035900 GB ] [ VIRT MEM : 14.399181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1210.926703 s ] [ CPU TIME: 75922.201669 s ] <<<<< ..
* Number of generators 1407751
.. >>>>> [ RES MEM : 5.035900 GB ] [ VIRT MEM : 14.399181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1210.930110 s ] [ CPU TIME: 75922.443505 s ] <<<<< ..
* Number of selectors 1407751
* Number of comb teeth 100
* pt2_n_tasks_max 141
* PT2 Energy denominator -154.1160267682866
.. >>>>> [ RES MEM : 5.248775 GB ] [ VIRT MEM : 14.580963 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1212.119061 s ] [ CPU TIME: 75993.392514 s ] <<<<< ..
* Number of generators 1407751
.. >>>>> [ RES MEM : 5.248775 GB ] [ VIRT MEM : 14.580963 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1212.122211 s ] [ CPU TIME: 75993.395604 s ] <<<<< ..
* Number of selectors 1407751
* Number of comb teeth 100
* pt2_n_tasks_max 141
* Number of tasks 1762411
* Number of fragmented tasks 21491
* Number of threads for PT2 72
* Memory (Gb) 9.313591233529150
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1839247751 0.965E-03 0.3751194622 0.0132870068 111.5341
4 -154.1844047401 0.773E-03 0.3775407793 0.0134069229 117.2249
5 -154.1848471186 0.752E-03 0.3797167815 0.0135065553 136.1250
6 -154.1840788136 0.968E-03 0.3748206743 0.0133966437 159.9581
8 -154.1837486638 0.758E-03 0.3731274612 0.0133320469 166.8220
9 -154.1837722406 0.666E-03 0.3734282556 0.0133330681 181.1901
10 -154.1838920943 0.606E-03 0.3739576844 0.0133580386 183.0631
12 -154.1840881471 0.581E-03 0.3748951471 0.0134021003 196.1061
14 -154.1841854356 0.559E-03 0.3760465323 0.0133999861 212.3570
17 -154.1840787126 0.484E-03 0.3762775882 0.0133553864 224.8756
18 -154.1837964759 0.539E-03 0.3745358208 0.0133061220 237.3021
20 -154.1837485155 0.484E-03 0.3739546784 0.0133107618 250.2731
22 -154.1835212226 0.482E-03 0.3730550026 0.0132536492 265.8611
25 -154.1836054360 0.460E-03 0.3733870714 0.0132746667 279.3491
27 -154.1835095483 0.431E-03 0.3726608051 0.0132625338 296.6311
28 -154.1835725279 0.420E-03 0.3729953271 0.0132732618 301.1951
29 -154.1835756025 0.390E-03 0.3727612288 0.0132833847 310.3681
30 -154.1836822192 0.392E-03 0.3732021469 0.0133084535 318.0341
32 -154.1836078438 0.374E-03 0.3729053458 0.0132890677 326.1651
34 -154.1836916636 0.357E-03 0.3734730026 0.0133005637 341.2451
35 -154.1836781418 0.353E-03 0.3735349696 0.0132928888 347.4881
38 -154.1836483239 0.328E-03 0.3729333345 0.0133006149 348.7337
40 -154.1836765890 0.315E-03 0.3729129283 0.0133105250 356.4005
41 -154.1837280126 0.312E-03 0.3730799581 0.0133241827 390.1801
43 -154.1836412054 0.305E-03 0.3723378668 0.0133167531 403.2561
45 -154.1836447778 0.292E-03 0.3722553836 0.0133214963 415.2809
49 -154.1835854742 0.288E-03 0.3723030513 0.0132961588 417.8911
50 -154.1835278375 0.288E-03 0.3719489901 0.0132864793 421.9805
53 -154.1835609773 0.273E-03 0.3724210472 0.0132824827 430.9241
54 -154.1835591523 0.268E-03 0.3722947881 0.0132855511 444.4151
55 -154.1835021288 0.269E-03 0.3719718001 0.0132744882 448.7461
60 -154.1835636670 0.257E-03 0.3724253814 0.0132819389 461.0591
61 -154.1835856369 0.254E-03 0.3724638071 0.0132892440 462.3032
63 -154.1835582271 0.247E-03 0.3723162419 0.0132837061 476.6312
68 -154.1834610754 0.243E-03 0.3716635609 0.0132675598 485.0125
69 -154.1834601588 0.239E-03 0.3715575869 0.0132706899 486.3295
71 -154.1835358998 0.238E-03 0.3720088286 0.0132836415 495.4481
73 -154.1835575747 0.232E-03 0.3722153786 0.0132856728 504.6368
74 -154.1835788381 0.230E-03 0.3723154152 0.0132902611 506.1360
76 -154.1835500695 0.226E-03 0.3722205438 0.0132834953 509.2562
78 -154.1835853960 0.225E-03 0.3723644510 0.0132925348 521.2351
81 -154.1835894828 0.213E-03 0.3723763104 0.0132944452 526.2265
84 -154.1835699035 0.207E-03 0.3721517656 0.0132946759 540.4280
86 -154.1835697602 0.202E-03 0.3721362809 0.0132958602 552.4131
87 -154.1835510537 0.201E-03 0.3719962340 0.0132937771 564.2291
93 -154.1835178829 0.190E-03 0.3718469380 0.0132898622 569.2331
95 -154.1835148121 0.193E-03 0.3718423602 0.0132892705 574.1491
96 -154.1835198028 0.191E-03 0.3718092281 0.0132920193 576.4742
100 -154.1835623470 0.186E-03 0.3720939848 0.0132987073 586.7091
103 -154.1835635074 0.181E-03 0.3720258420 0.0133007380 597.6391
105 -154.1836220215 0.174E-03 0.3725226135 0.0133062068 602.6531
110 -154.1836150175 0.168E-03 0.3724596403 0.0133045027 614.1666
111 -154.1835761010 0.171E-03 0.3721660046 0.0132995338 629.9360
119 -154.1836659432 0.158E-03 0.3727415985 0.0133127454 634.4804
120 -154.1836635663 0.156E-03 0.3727099728 0.0133128003 644.9656
124 -154.1836846465 0.155E-03 0.3728513691 0.0133168577 652.3901
125 -154.1836753202 0.150E-03 0.3728772605 0.0133121737 661.4421
127 -154.1836825528 0.147E-03 0.3729140875 0.0133133286 672.0510
132 -154.1836420150 0.145E-03 0.3727021269 0.0133054394 678.4931
137 -154.1836327000 0.145E-03 0.3725879483 0.0133061163 695.7081
142 -154.1836213016 0.140E-03 0.3725005165 0.0133038464 698.4001
144 -154.1836466476 0.140E-03 0.3727286875 0.0133067704 706.6607
147 -154.1836922527 0.140E-03 0.3730154827 0.0133142936 716.4550
152 -154.1837518337 0.136E-03 0.3733585759 0.0133253899 726.8991
153 -154.1837628340 0.135E-03 0.3734295064 0.0133270667 730.8861
157 -154.1837432006 0.134E-03 0.3733709811 0.0133221805 740.5380
158 -154.1837482411 0.133E-03 0.3734033676 0.0133229427 747.0051
165 -154.1837550712 0.132E-03 0.3734001021 0.0133253470 756.3604
168 -154.1837516788 0.130E-03 0.3734398300 0.0133225392 758.4366
170 -154.1837518289 0.129E-03 0.3734216125 0.0133229900 764.4406
171 -154.1837538245 0.128E-03 0.3734266695 0.0133234350 771.4735
172 -154.1837577009 0.128E-03 0.3734288317 0.0133245666 780.2105
174 -154.1837684796 0.124E-03 0.3735538895 0.0133251342 790.2274
========== ================= =========== =============== =============== =================
n_d = 1433726
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.788319 GB ] [ VIRT MEM : 15.623310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2010.693227 s ] [ CPU TIME: 132237.678783 s ] <<<<< ..
* Number of generators 1407751
.. >>>>> [ RES MEM : 5.788319 GB ] [ VIRT MEM : 15.623310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2010.696483 s ] [ CPU TIME: 132237.681976 s ] <<<<< ..
* Number of selectors 1407751
* Number of comb teeth 100
* pt2_n_tasks_max 141
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8854211224968628
Summary at N_det = 1433726
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.11602677
# PT2 -0.06774687 0.00012146
# rPT2 -0.06685600 0.00011986
#
# E+PT2 -154.18377364 0.00012146
# E+rPT2 -154.18288277 0.00011986
# ============ =============================
N_det = 1433726
N_states = 1
N_sop = 91585
* State 1
< S^2 > = 1.439419315528232E-011
E = -154.116026768287
Variance = 0.373617339111407
PT norm = 0.115434647115926
PT2 = -6.774686923826059E-002
rPT2 = -6.685600245864530E-002
E+PT2 = -154.183773637525 +/- 1.214599684103189E-004
E+rPT2 = -154.182882770745 +/- 1.198627779847462E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.013605185264
Vee = 149.333341852028
Vecp = 0.000000000000000E+000
T = 154.114416957905
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0720 -154.21063150
-0.0783 -154.22289452
-0.0819 -154.25274741
-0.0844 -154.27612626
-0.0971 -154.26146852
-0.1339 -154.21590654
-0.1875 -154.19820774
=========== ===================
* Number of unique beta determinants 331317
* Number of unique alpha determinants 331317
.. >>>>> [ RES MEM : 5.708931 GB ] [ VIRT MEM : 15.684246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2070.674357 s ] [ CPU TIME: 136293.793069 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2867509
* Number of threads for diagonalization 72
* Memory(Gb) 4.781786449253559
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1160267754 0.000000 0.113E-02
2 -154.1203937788 0.000000 0.131E-03
3 -154.1205019630 0.000000 0.172E-04
4 -154.1205417271 0.000000 0.458E-05
5 -154.1205521107 0.000000 0.716E-06
6 -154.1205550211 0.000000 0.483E-06
7 -154.1205571543 0.000000 0.255E-06
8 -154.1205581249 0.000000 0.686E-07
9 -154.1205582783 0.000000 0.135E-07
10 -154.1205583091 0.000000 0.215E-08
11 -154.1205583138 0.000000 0.246E-09
12 -154.1205583144 -0.000000 0.234E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.672668 GB ] [ VIRT MEM : 18.351238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2773.972885 s ] [ CPU TIME: 182980.736398 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.724415 GB ] [ VIRT MEM : 15.145660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2774.309418 s ] [ CPU TIME: 182987.628865 s ] <<<<< ..
* Energy of state 1 -154.1205583143570
* S^2 of state 1 -0.4302580006751929E-11
* Saved determinants 2867509
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.186649 GB ] [ VIRT MEM : 14.309849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2806.187097 s ] [ CPU TIME: 183395.110810 s ] <<<<< ..
* Number of generators 2807275
.. >>>>> [ RES MEM : 5.186649 GB ] [ VIRT MEM : 14.309849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2806.193760 s ] [ CPU TIME: 183395.583356 s ] <<<<< ..
* Number of selectors 2807275
* Number of comb teeth 100
* pt2_n_tasks_max 281
* PT2 Energy denominator -154.1205583143570
.. >>>>> [ RES MEM : 5.653393 GB ] [ VIRT MEM : 14.716438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2808.419935 s ] [ CPU TIME: 183509.216078 s ] <<<<< ..
* Number of generators 2807275
.. >>>>> [ RES MEM : 5.653393 GB ] [ VIRT MEM : 14.716438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2808.426369 s ] [ CPU TIME: 183509.222434 s ] <<<<< ..
* Number of selectors 2807275
* Number of comb teeth 100
* pt2_n_tasks_max 281
* Number of tasks 3441455
* Number of fragmented tasks 22757
* Number of threads for PT2 72
* Memory (Gb) 9.463468153961003
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1841454651 0.182E-02 0.3594280038 0.0121519096 271.0709
5 -154.1840392776 0.931E-03 0.3571931068 0.0121725559 334.1592
7 -154.1839886110 0.637E-03 0.3562431311 0.0122071444 372.6751
8 -154.1837954009 0.608E-03 0.3546513068 0.0121880691 437.3002
9 -154.1836223568 0.563E-03 0.3537255039 0.0121486750 476.5189
12 -154.1838806304 0.683E-03 0.3542221840 0.0122354279 513.1534
14 -154.1837683977 0.716E-03 0.3527598158 0.0122355642 539.1809
17 -154.1839060512 0.631E-03 0.3535426989 0.0122606401 595.3489
19 -154.1840085152 0.567E-03 0.3542675545 0.0122763945 628.0223
20 -154.1839341104 0.542E-03 0.3535948133 0.0122700955 646.5108
22 -154.1840207129 0.495E-03 0.3543622951 0.0122745737 681.1718
23 -154.1840607726 0.491E-03 0.3545042957 0.0122849239 684.5894
24 -154.1841272469 0.474E-03 0.3546812401 0.0123043622 694.1858
25 -154.1843761666 0.520E-03 0.3561900315 0.0123457853 721.1599
27 -154.1845321418 0.493E-03 0.3578860006 0.0123497177 782.2519
29 -154.1845196812 0.460E-03 0.3574919800 0.0123589587 804.4819
30 -154.1845212851 0.445E-03 0.3574677494 0.0123611783 813.1729
32 -154.1844606724 0.384E-03 0.3574539336 0.0123420998 824.8009
33 -154.1845681671 0.388E-03 0.3581103770 0.0123605593 843.3991
34 -154.1845483785 0.377E-03 0.3580490958 0.0123534551 887.5029
36 -154.1843932868 0.357E-03 0.3571721801 0.0123259166 906.8210
37 -154.1843316558 0.353E-03 0.3566913633 0.0123212664 927.4172
39 -154.1844061309 0.338E-03 0.3571238129 0.0123362635 938.0719
40 -154.1843589645 0.333E-03 0.3568329180 0.0123307071 956.4576
41 -154.1844061661 0.328E-03 0.3569470054 0.0123433442 976.2405
42 -154.1844255298 0.321E-03 0.3570223796 0.0123481059 1016.5219
45 -154.1844713065 0.309E-03 0.3575479850 0.0123517706 1020.4670
47 -154.1844684952 0.299E-03 0.3576252290 0.0123476217 1062.7560
48 -154.1845399555 0.291E-03 0.3579418522 0.0123628266 1117.4677
50 -154.1846004871 0.282E-03 0.3582675657 0.0123738612 1121.4923
52 -154.1845784722 0.274E-03 0.3580385001 0.0123721895 1129.8826
54 -154.1846213707 0.268E-03 0.3584266976 0.0123755018 1147.4503
58 -154.1847810258 0.259E-03 0.3595929329 0.0123957468 1149.9530
59 -154.1848112632 0.257E-03 0.3597018528 0.0124032623 1170.0723
63 -154.1849570124 0.258E-03 0.3604927301 0.0124313364 1205.2350
65 -154.1849467375 0.250E-03 0.3605332761 0.0124274487 1218.5411
68 -154.1848814060 0.242E-03 0.3601187186 0.0124170664 1238.9628
69 -154.1848463686 0.241E-03 0.3598993945 0.0124109971 1244.4340
71 -154.1848000465 0.239E-03 0.3595777118 0.0124039910 1314.4330
78 -154.1848876501 0.235E-03 0.3602473555 0.0124149992 1353.0590
80 -154.1848959083 0.229E-03 0.3603522462 0.0124148966 1355.9511
86 -154.1847757179 0.213E-03 0.3596337094 0.0123912955 1372.6639
87 -154.1847634540 0.211E-03 0.3595964712 0.0123877137 1386.9822
89 -154.1847464627 0.207E-03 0.3593313356 0.0123894301 1403.5351
91 -154.1848087072 0.208E-03 0.3597263764 0.0123994228 1415.7910
92 -154.1847851919 0.210E-03 0.3596006002 0.0123947178 1437.7892
96 -154.1847308535 0.203E-03 0.3593078119 0.0123844757 1458.5590
97 -154.1847284425 0.201E-03 0.3592423441 0.0123855605 1477.5611
103 -154.1847505138 0.191E-03 0.3593798479 0.0123890870 1501.6060
104 -154.1847938641 0.191E-03 0.3596188587 0.0123965682 1522.4407
110 -154.1847923837 0.183E-03 0.3596122306 0.0123961938 1526.9978
111 -154.1848017665 0.182E-03 0.3597116705 0.0123966069 1569.3882
120 -154.1848827514 0.170E-03 0.3605022634 0.0124009940 1598.5162
122 -154.1848754383 0.168E-03 0.3604412819 0.0124003318 1638.7846
124 -154.1849292742 0.173E-03 0.3607814985 0.0124084641 1665.0120
125 -154.1849317050 0.172E-03 0.3607899865 0.0124092762 1671.9451
126 -154.1849058088 0.171E-03 0.3606543469 0.0124035461 1696.3908
137 -154.1848278068 0.161E-03 0.3603368018 0.0123855222 1704.0996
138 -154.1848194080 0.160E-03 0.3602493972 0.0123851835 1734.9310
142 -154.1848251378 0.157E-03 0.3601993157 0.0123887654 1744.3775
144 -154.1848475904 0.158E-03 0.3602723524 0.0123941022 1766.3602
147 -154.1848860434 0.154E-03 0.3606199439 0.0123969918 1796.1580
153 -154.1849201869 0.156E-03 0.3607730140 0.0124031380 1836.6540
154 -154.1849039093 0.156E-03 0.3606768303 0.0124006528 1852.4968
159 -154.1849128860 0.155E-03 0.3607104457 0.0124034627 1870.2670
169 -154.1849135689 0.153E-03 0.3608366770 0.0123994180 1888.8006
171 -154.1849073312 0.153E-03 0.3607345162 0.0123999089 1911.7072
172 -154.1848913939 0.153E-03 0.3606305222 0.0123971895 1935.8635
176 -154.1848874714 0.149E-03 0.3606499645 0.0123953944 1965.4289
177 -154.1849012192 0.149E-03 0.3607406173 0.0123975269 1983.6810
186 -154.1849167017 0.141E-03 0.3607313721 0.0124023438 1995.9357
189 -154.1849313757 0.139E-03 0.3608397352 0.0124045522 1997.9450
193 -154.1849535925 0.135E-03 0.3608972681 0.0124109206 1999.6255
194 -154.1849466884 0.135E-03 0.3608517654 0.0124098155 2042.3997
201 -154.1849597123 0.132E-03 0.3608563325 0.0124142071 2078.2193
202 -154.1849720616 0.130E-03 0.3609779661 0.0124150100 2083.6531
214 -154.1850109903 0.125E-03 0.3612299285 0.0124214974 2138.1281
215 -154.1850071479 0.126E-03 0.3611670665 0.0124221804 2149.2358
242 -154.1850616182 0.121E-03 0.3615672744 0.0124301349 2151.6268
244 -154.1850579172 0.120E-03 0.3615775632 0.0124289301 2165.9992
247 -154.1850275111 0.120E-03 0.3614047580 0.0124233105 2183.5411
254 -154.1849994398 0.118E-03 0.3613189717 0.0124159421 2186.3210
========== ================= =========== =============== =============== =================
n_d = 2867509
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.512505 GB ] [ VIRT MEM : 16.064198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5007.677235 s ] [ CPU TIME: 337967.226067 s ] <<<<< ..
* Number of generators 2807275
.. >>>>> [ RES MEM : 6.512505 GB ] [ VIRT MEM : 16.064198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5007.683284 s ] [ CPU TIME: 337967.232048 s ] <<<<< ..
* Number of selectors 2807275
* Number of comb teeth 100
* pt2_n_tasks_max 281
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8911615893829568
Summary at N_det = 2867509
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.12055831
# PT2 -0.06444113 0.00011759
# rPT2 -0.06365084 0.00011615
#
# E+PT2 -154.18499944 0.00011759
# E+rPT2 -154.18420915 0.00011615
# ============ =============================
N_det = 2867509
N_states = 1
N_sop = 139000
* State 1
< S^2 > = -4.302580006751929E-012
E = -154.120558314357
Variance = 0.361318971653743
PT norm = 0.111426846509566
PT2 = -6.444112539624987E-002
rPT2 = -6.365084024765050E-002
E+PT2 = -154.184999439753 +/- 1.175903884284097E-004
E+rPT2 = -154.184209154605 +/- 1.161482978841869E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.055723880209
Vee = 149.351616434108
Vecp = 0.000000000000000E+000
T = 154.133729524699
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0669 -154.21054961
-0.0720 -154.21060123
-0.0783 -154.21929372
-0.0819 -154.24194497
-0.0844 -154.26089837
-0.0971 -154.25535763
-0.1339 -154.21878221
=========== ===================
* Number of unique beta determinants 623958
* Number of unique alpha determinants 623958
.. >>>>> [ RES MEM : 6.517181 GB ] [ VIRT MEM : 16.078327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5189.572913 s ] [ CPU TIME: 350512.533267 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5735053
* Number of threads for diagonalization 72
* Memory(Gb) 9.449239831417799
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1205583147 0.000000 0.651E-03
2 -154.1232709595 0.000000 0.387E-04
3 -154.1233057505 0.000000 0.439E-05
4 -154.1233139269 0.000000 0.691E-06
5 -154.1233156664 0.000000 0.134E-06
6 -154.1233159901 0.000000 0.558E-07
7 -154.1233161735 0.000000 0.234E-07
8 -154.1233162438 0.000000 0.468E-08
9 -154.1233162543 0.000000 0.836E-09
10 -154.1233162567 0.000000 0.152E-09
11 -154.1233162571 0.000000 0.209E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.233055 GB ] [ VIRT MEM : 22.552921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7152.924302 s ] [ CPU TIME: 485352.352211 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.421871 GB ] [ VIRT MEM : 15.971363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7153.530470 s ] [ CPU TIME: 485359.570628 s ] <<<<< ..
* Energy of state 1 -154.1233162570516
* S^2 of state 1 0.2187290852621351E-10
* Saved determinants 5735053
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.443222 GB ] [ VIRT MEM : 16.001637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7218.587700 s ] [ CPU TIME: 486159.016554 s ] <<<<< ..
* Number of generators 5589458
.. >>>>> [ RES MEM : 6.443222 GB ] [ VIRT MEM : 16.001637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7218.600094 s ] [ CPU TIME: 486159.894849 s ] <<<<< ..
* Number of selectors 5589458
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1233162570516
.. >>>>> [ RES MEM : 7.389248 GB ] [ VIRT MEM : 16.825878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7223.237351 s ] [ CPU TIME: 486407.888789 s ] <<<<< ..
* Number of generators 5589458
.. >>>>> [ RES MEM : 7.389248 GB ] [ VIRT MEM : 16.825878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7223.249101 s ] [ CPU TIME: 486407.900458 s ] <<<<< ..
* Number of selectors 5589458
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 6415887
* Number of fragmented tasks 23303
* Number of threads for PT2 72
* Memory (Gb) 9.756254239603876
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1848842091 0.183E-02 0.3471884970 0.0117684715 441.4869
4 -154.1848683263 0.121E-02 0.3476222958 0.0117584815 517.5173
5 -154.1843337426 0.108E-02 0.3446623298 0.0116670932 544.8022
6 -154.1844841839 0.884E-03 0.3461108889 0.0116816417 628.1272
7 -154.1850031276 0.923E-03 0.3492223342 0.0117634497 685.6569
8 -154.1850047359 0.794E-03 0.3488345069 0.0117769257 763.1424
9 -154.1850047878 0.697E-03 0.3483453934 0.0117857225 821.4115
11 -154.1860221747 0.971E-03 0.3553556952 0.0119268036 856.2063
12 -154.1860824824 0.887E-03 0.3556079411 0.0119406222 901.7299
13 -154.1860398182 0.815E-03 0.3560361387 0.0119140728 986.9313
15 -154.1859166517 0.689E-03 0.3546784516 0.0119144390 1026.6165
16 -154.1859691485 0.646E-03 0.3548465993 0.0119256087 1039.5385
17 -154.1859005425 0.610E-03 0.3542414236 0.0119206837 1079.6525
18 -154.1858500637 0.577E-03 0.3542033629 0.0119020339 1131.4365
19 -154.1857268602 0.569E-03 0.3532222638 0.0118900787 1176.2402
20 -154.1858754003 0.560E-03 0.3543419089 0.0119102713 1253.4844
22 -154.1859534479 0.512E-03 0.3552025847 0.0119075711 1271.4594
23 -154.1859752537 0.489E-03 0.3552918243 0.0119139891 1290.2524
24 -154.1860638848 0.477E-03 0.3558837745 0.0119284906 1308.3249
25 -154.1860793587 0.432E-03 0.3559201392 0.0119338239 1326.8105
26 -154.1860341712 0.417E-03 0.3560165191 0.0119176603 1381.8923
27 -154.1859410892 0.412E-03 0.3551195022 0.0119096785 1420.8041
28 -154.1858561712 0.406E-03 0.3542590239 0.0119080540 1463.0743
29 -154.1857127346 0.418E-03 0.3534376243 0.0118817306 1496.4215
30 -154.1856165338 0.415E-03 0.3524652354 0.0118772645 1594.2284
31 -154.1856065829 0.401E-03 0.3523496735 0.0118762454 1606.3353
32 -154.1856444142 0.390E-03 0.3526263891 0.0118812965 1633.1876
33 -154.1855962561 0.381E-03 0.3523274397 0.0118755745 1673.5681
34 -154.1854418034 0.392E-03 0.3512629402 0.0118524371 1757.9474
36 -154.1854640652 0.372E-03 0.3514986656 0.0118547888 1796.9592
37 -154.1855670802 0.376E-03 0.3521942078 0.0118698662 1824.5079
39 -154.1853931071 0.380E-03 0.3511649994 0.0118407132 1835.8883
40 -154.1854990956 0.386E-03 0.3517746120 0.0118604072 1855.0393
41 -154.1855881660 0.387E-03 0.3522776788 0.0118761185 1900.0713
42 -154.1856909258 0.391E-03 0.3530285490 0.0118895792 1952.3379
43 -154.1856400906 0.385E-03 0.3526743926 0.0118820784 1979.3474
44 -154.1857280349 0.387E-03 0.3532529643 0.0118955522 2043.5562
47 -154.1857081014 0.385E-03 0.3530607649 0.0118937687 2100.9361
49 -154.1857659537 0.359E-03 0.3533098278 0.0119080675 2110.9317
50 -154.1856705670 0.365E-03 0.3526813398 0.0118924034 2148.6085
51 -154.1856657800 0.358E-03 0.3527355025 0.0118899414 2158.4973
52 -154.1856317544 0.352E-03 0.3525574597 0.0118834732 2216.6136
53 -154.1856267906 0.346E-03 0.3526500194 0.0118799733 2218.7538
55 -154.1855881146 0.335E-03 0.3525052696 0.0118707899 2274.9965
58 -154.1856229880 0.318E-03 0.3525794298 0.0118823567 2291.9993
60 -154.1856071285 0.310E-03 0.3523866568 0.0118835266 2312.3867
62 -154.1855516329 0.302E-03 0.3521562976 0.0118716781 2318.2135
63 -154.1855425678 0.298E-03 0.3520127214 0.0118730783 2347.7233
65 -154.1855056069 0.291E-03 0.3519262199 0.0118640497 2383.6714
67 -154.1856001624 0.288E-03 0.3524872741 0.0118809316 2412.9713
68 -154.1856271005 0.285E-03 0.3526830794 0.0118848258 2442.7223
69 -154.1856427620 0.282E-03 0.3527617306 0.0118876444 2447.9832
70 -154.1856019830 0.280E-03 0.3524127571 0.0118845112 2456.1554
71 -154.1856224479 0.277E-03 0.3526201116 0.0118856978 2508.0888
74 -154.1856384919 0.261E-03 0.3526673249 0.0118896523 2557.6493
75 -154.1856334629 0.257E-03 0.3526075761 0.0118892340 2565.8844
77 -154.1856768121 0.256E-03 0.3529357839 0.0118940771 2597.7435
78 -154.1856711454 0.253E-03 0.3529412769 0.0118924442 2671.0369
84 -154.1855268453 0.249E-03 0.3520558710 0.0118669616 2744.0703
87 -154.1855410368 0.240E-03 0.3522246813 0.0118661987 2775.5038
91 -154.1855783604 0.232E-03 0.3524439781 0.0118716563 2837.0595
93 -154.1855679097 0.227E-03 0.3524434549 0.0118675467 2838.6174
94 -154.1856108105 0.227E-03 0.3527041439 0.0118751260 2867.9653
97 -154.1856451749 0.224E-03 0.3530028447 0.0118785784 2988.1580
105 -154.1856979722 0.216E-03 0.3532960385 0.0118885630 3005.1729
109 -154.1857212600 0.208E-03 0.3534863279 0.0118916646 3019.9001
110 -154.1857178973 0.206E-03 0.3534446825 0.0118913693 3030.3563
111 -154.1856946143 0.206E-03 0.3533209392 0.0118865169 3051.7844
112 -154.1856896821 0.204E-03 0.3532535023 0.0118864097 3053.1213
113 -154.1856912530 0.202E-03 0.3532307040 0.0118876463 3070.3625
114 -154.1856834588 0.201E-03 0.3532276950 0.0118851847 3103.2559
119 -154.1857373329 0.191E-03 0.3536954107 0.0118890449 3166.3007
120 -154.1857184687 0.190E-03 0.3536134158 0.0118847910 3200.1098
124 -154.1856952004 0.186E-03 0.3533217965 0.0118845882 3238.5780
125 -154.1856848302 0.185E-03 0.3532273675 0.0118838194 3255.9224
126 -154.1856547544 0.181E-03 0.3529543958 0.0118818535 3316.8221
131 -154.1856694637 0.175E-03 0.3530297609 0.0118851782 3350.8284
134 -154.1856389262 0.173E-03 0.3528929249 0.0118785437 3382.6970
137 -154.1856161011 0.169E-03 0.3526137498 0.0118790683 3387.5215
138 -154.1856119623 0.168E-03 0.3525534792 0.0118793807 3413.1521
142 -154.1855868138 0.165E-03 0.3522963590 0.0118780518 3457.6533
146 -154.1855624703 0.163E-03 0.3522044109 0.0118718218 3509.8345
147 -154.1855486373 0.162E-03 0.3521383690 0.0118689909 3512.6743
149 -154.1855755277 0.162E-03 0.3523800563 0.0118711465 3517.7063
150 -154.1855679382 0.161E-03 0.3523320565 0.0118698623 3557.1059
153 -154.1855726295 0.158E-03 0.3523798153 0.0118700285 3577.2094
154 -154.1855494616 0.159E-03 0.3522290964 0.0118661617 3599.4134
155 -154.1855471175 0.158E-03 0.3522071225 0.0118660234 3643.4641
156 -154.1855388660 0.157E-03 0.3521571320 0.0118645016 3664.7277
163 -154.1855598381 0.151E-03 0.3522827405 0.0118672435 3706.1494
165 -154.1855428495 0.150E-03 0.3521314807 0.0118659925 3708.0614
166 -154.1855396312 0.149E-03 0.3520863620 0.0118659854 3730.1103
167 -154.1855391800 0.148E-03 0.3520634948 0.0118662906 3757.5524
169 -154.1855586717 0.148E-03 0.3522130376 0.0118680669 3764.4533
171 -154.1855651217 0.149E-03 0.3522409216 0.0118695092 3785.6891
172 -154.1855631609 0.148E-03 0.3522199700 0.0118692475 3797.9964
174 -154.1855372202 0.148E-03 0.3520450119 0.0118651053 3815.0053
175 -154.1855388073 0.147E-03 0.3520923166 0.0118646075 3862.2886
177 -154.1855431716 0.147E-03 0.3521263088 0.0118652086 3867.0987
181 -154.1855252563 0.139E-03 0.3520396767 0.0118620652 3882.5953
182 -154.1855192310 0.139E-03 0.3520226429 0.0118606703 3917.6421
186 -154.1855153083 0.136E-03 0.3520827160 0.0118580183 3940.7214
188 -154.1855218096 0.135E-03 0.3521235276 0.0118590552 3955.3863
189 -154.1855075945 0.135E-03 0.3520075757 0.0118575218 3963.6854
191 -154.1854832333 0.135E-03 0.3518505711 0.0118537009 4026.2223
194 -154.1855205164 0.132E-03 0.3520470567 0.0118621575 4038.7613
198 -154.1855015353 0.131E-03 0.3518486548 0.0118609092 4072.8602
203 -154.1855071109 0.129E-03 0.3519304396 0.0118607262 4077.3794
207 -154.1855024434 0.128E-03 0.3518769894 0.0118602653 4101.8641
208 -154.1855146433 0.127E-03 0.3519746469 0.0118617593 4107.9799
214 -154.1855350285 0.125E-03 0.3521007972 0.0118651821 4122.3834
217 -154.1855377616 0.124E-03 0.3521263413 0.0118653653 4133.1256
218 -154.1855421022 0.124E-03 0.3521593781 0.0118660343 4153.0143
225 -154.1855359558 0.120E-03 0.3521657497 0.0118642699 4157.8255
226 -154.1855332251 0.120E-03 0.3521565874 0.0118635753 4175.1728
========== ================= =========== =============== =============== =================
n_d = 5735053
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.582588 GB ] [ VIRT MEM : 16.798145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11421.598669 s ] [ CPU TIME: 782198.614642 s ] <<<<< ..
* Number of generators 5589458
.. >>>>> [ RES MEM : 8.582588 GB ] [ VIRT MEM : 16.798145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11421.610859 s ] [ CPU TIME: 782198.626746 s ] <<<<< ..
* Number of selectors 5589458
* 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 0.8949741499842967
Summary at N_det = 5735053
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.12331626
# PT2 -0.06221256 0.00011948
# rPT2 -0.06148317 0.00011808
#
# E+PT2 -154.18552882 0.00011948
# E+rPT2 -154.18479943 0.00011808
# ============ =============================
N_det = 5735053
N_states = 1
N_sop = 224147
* State 1
< S^2 > = 2.187290852621351E-011
E = -154.123316257052
Variance = 0.352118994646555
PT norm = 0.108918400316419
PT2 = -6.221256252973640E-002
rPT2 = -6.148317423491392E-002
E+PT2 = -154.185528819581 +/- 1.194811604608463E-004
E+rPT2 = -154.184799431287 +/- 1.180803475647324E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.075242593564
Vee = 149.358259662024
Vecp = 0.000000000000000E+000
T = 154.143847067445
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0637 -154.20154190
-0.0669 -154.20707062
-0.0720 -154.20904417
-0.0783 -154.21661970
-0.0819 -154.23561469
-0.0844 -154.25205735
-0.0971 -154.25043775
=========== ===================
* Number of unique beta determinants 1083258
* Number of unique alpha determinants 1083258
.. >>>>> [ RES MEM : 8.170837 GB ] [ VIRT MEM : 17.714691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12075.559443 s ] [ CPU TIME: 827579.171011 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 11470147
* Number of threads for diagonalization 72
* Memory(Gb) 18.41198417171836
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1233162571 0.000000 0.711E-03
2 -154.1264386056 0.000000 0.460E-04
3 -154.1264803175 0.000000 0.493E-05
4 -154.1264878409 0.000000 0.407E-06
5 -154.1264888400 0.000000 0.925E-07
6 -154.1264889973 0.000000 0.124E-07
7 -154.1264890451 0.000000 0.631E-08
8 -154.1264890619 0.000000 0.106E-08
9 -154.1264890643 0.000000 0.214E-09
10 -154.1264890649 0.000000 0.386E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 20.231106 GB ] [ VIRT MEM : 31.828548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18507.450282 s ] [ CPU TIME: 1273505.311968 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.121372 GB ] [ VIRT MEM : 18.666424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18508.566379 s ] [ CPU TIME: 1273512.130657 s ] <<<<< ..
* Energy of state 1 -154.1264890648582
* S^2 of state 1 0.3503427967215638E-10
* Saved determinants 11470147
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.994415 GB ] [ VIRT MEM : 15.505844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18637.393057 s ] [ CPU TIME: 1275038.421814 s ] <<<<< ..
* Number of generators 11185492
.. >>>>> [ RES MEM : 7.994415 GB ] [ VIRT MEM : 15.505844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18637.418425 s ] [ CPU TIME: 1275040.243957 s ] <<<<< ..
* Number of selectors 11185492
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1264890648582
.. >>>>> [ RES MEM : 8.924847 GB ] [ VIRT MEM : 16.131657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18644.417157 s ] [ CPU TIME: 1275396.997530 s ] <<<<< ..
* Number of generators 11185492
.. >>>>> [ RES MEM : 8.924847 GB ] [ VIRT MEM : 16.131657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18644.441319 s ] [ CPU TIME: 1275397.021579 s ] <<<<< ..
* Number of selectors 11185492
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 12007761
* Number of fragmented tasks 23518
* Number of threads for PT2 72
* Memory (Gb) 9.480516176074744
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1844504526 0.725E-03 0.3337514136 0.0109199644 715.8909
4 -154.1848155146 0.645E-03 0.3348025941 0.0110048867 829.1907
5 -154.1849960353 0.525E-03 0.3355187249 0.0110285640 977.0153
6 -154.1853753330 0.582E-03 0.3382840557 0.0110816392 1095.1224
7 -154.1844886713 0.106E-02 0.3320224630 0.0109542753 1194.4690
8 -154.1846601749 0.927E-03 0.3328187425 0.0109897371 1296.6018
9 -154.1846734858 0.815E-03 0.3326154448 0.0110004640 1433.4569
11 -154.1847187207 0.658E-03 0.3319456640 0.0110331007 1503.1423
12 -154.1846932968 0.586E-03 0.3321895442 0.0110132114 1585.3188
13 -154.1847331144 0.539E-03 0.3327276685 0.0110166773 1688.7910
14 -154.1850409021 0.589E-03 0.3349512120 0.0110570311 1803.1969
15 -154.1849738060 0.552E-03 0.3341263832 0.0110549301 1831.8580
16 -154.1849824322 0.516E-03 0.3340866499 0.0110601006 1851.7269
17 -154.1852898199 0.563E-03 0.3356356171 0.0111220323 1895.2270
18 -154.1853004869 0.531E-03 0.3359335412 0.0111212365 2008.8810
19 -154.1851951812 0.513E-03 0.3350298817 0.0111105830 2081.2829
20 -154.1853799682 0.521E-03 0.3365748055 0.0111266562 2194.2580
22 -154.1854283170 0.473E-03 0.3371617780 0.0111298364 2254.2957
23 -154.1855012909 0.458E-03 0.3374139073 0.0111496357 2290.4630
24 -154.1855631901 0.472E-03 0.3378587983 0.0111559527 2398.2335
25 -154.1855572595 0.453E-03 0.3379516432 0.0111550549 2402.4380
27 -154.1856973632 0.431E-03 0.3392077464 0.0111702825 2517.0428
28 -154.1858460885 0.441E-03 0.3398766526 0.0112041671 2632.4200
29 -154.1858430997 0.426E-03 0.3396600368 0.0112091547 2691.0436
30 -154.1859749084 0.432E-03 0.3403396341 0.0112350565 2775.0100
31 -154.1859339309 0.420E-03 0.3401607211 0.0112274407 2822.8901
32 -154.1860395064 0.383E-03 0.3406239044 0.0112523600 2900.1965
33 -154.1861245417 0.381E-03 0.3409141812 0.0112749956 2927.0204
34 -154.1860179650 0.384E-03 0.3402268806 0.0112572266 3014.0150
35 -154.1860634670 0.376E-03 0.3407085627 0.0112590660 3084.0411
36 -154.1859740955 0.370E-03 0.3401833641 0.0112424032 3105.0113
37 -154.1859524878 0.360E-03 0.3400431791 0.0112377137 3129.2769
39 -154.1859353555 0.342E-03 0.3400127281 0.0112328037 3164.5145
40 -154.1859393176 0.333E-03 0.3397625785 0.0112396060 3209.1269
41 -154.1858890412 0.329E-03 0.3395164014 0.0112290989 3291.3787
42 -154.1859232538 0.323E-03 0.3396938356 0.0112355219 3387.3347
43 -154.1858781102 0.313E-03 0.3393455453 0.0112302605 3504.9975
45 -154.1859139591 0.303E-03 0.3395396822 0.0112357159 3531.8779
47 -154.1859253286 0.297E-03 0.3394090615 0.0112440797 3617.5811
48 -154.1860362929 0.311E-03 0.3401173746 0.0112620510 3677.4040
49 -154.1860799002 0.308E-03 0.3404963137 0.0112653228 3679.3520
50 -154.1861056591 0.303E-03 0.3407034347 0.0112675825 3757.6110
51 -154.1860902893 0.297E-03 0.3404571214 0.0112685456 3813.7411
52 -154.1860449771 0.295E-03 0.3401611906 0.0112605271 3870.0120
54 -154.1860439652 0.285E-03 0.3402319924 0.0112587016 3946.1129
55 -154.1860545270 0.280E-03 0.3401623135 0.0112644425 3990.5260
58 -154.1860566030 0.281E-03 0.3402561254 0.0112601195 4055.3468
60 -154.1860521903 0.286E-03 0.3401892051 0.0112607630 4060.9930
61 -154.1860379085 0.281E-03 0.3401935225 0.0112556674 4101.9990
63 -154.1859751648 0.276E-03 0.3396702488 0.0112492185 4184.4609
67 -154.1859747276 0.260E-03 0.3395140995 0.0112531738 4230.6889
69 -154.1859353506 0.254E-03 0.3393869803 0.0112437031 4279.0329
71 -154.1859703898 0.248E-03 0.3396026904 0.0112496268 4394.5087
72 -154.1859861287 0.255E-03 0.3396201698 0.0112548145 4400.7916
74 -154.1860280013 0.250E-03 0.3398539592 0.0112618466 4474.4425
75 -154.1860443140 0.248E-03 0.3399792466 0.0112635613 4489.4989
77 -154.1860947036 0.246E-03 0.3402887197 0.0112719895 4580.2340
80 -154.1860308204 0.242E-03 0.3399505316 0.0112597122 4602.8239
81 -154.1860452477 0.239E-03 0.3400999501 0.0112600779 4615.5012
82 -154.1860624674 0.237E-03 0.3401157936 0.0112653050 4713.8550
86 -154.1861254778 0.234E-03 0.3406021726 0.0112734763 4775.3329
87 -154.1861402259 0.232E-03 0.3406564064 0.0112766671 4821.6897
90 -154.1862601587 0.241E-03 0.3416707757 0.0112893768 4875.7589
91 -154.1862611234 0.239E-03 0.3416947082 0.0112892923 4925.0039
93 -154.1862265285 0.226E-03 0.3414674253 0.0112829870 4959.2445
96 -154.1862401269 0.227E-03 0.3414739302 0.0112871678 5029.8920
97 -154.1862351312 0.224E-03 0.3413986950 0.0112871376 5062.2863
98 -154.1862120233 0.223E-03 0.3412454313 0.0112833222 5080.0279
103 -154.1862345871 0.222E-03 0.3414278315 0.0112851105 5185.2643
104 -154.1862620347 0.219E-03 0.3415747921 0.0112902155 5234.8941
105 -154.1862920507 0.219E-03 0.3417998134 0.0112944996 5294.8695
110 -154.1863221065 0.214E-03 0.3418967250 0.0113015268 5313.5769
111 -154.1863277850 0.212E-03 0.3418833157 0.0113039248 5362.3499
112 -154.1863386607 0.211E-03 0.3419518213 0.0113062511 5385.0454
113 -154.1863178753 0.210E-03 0.3418371491 0.0113023156 5394.0970
114 -154.1862870722 0.208E-03 0.3416808586 0.0112950946 5435.3737
115 -154.1863087316 0.208E-03 0.3418227828 0.0112984452 5467.2552
117 -154.1863051877 0.204E-03 0.3417144462 0.0113001706 5484.1519
118 -154.1863248244 0.203E-03 0.3418434629 0.0113031874 5493.3080
120 -154.1863294672 0.201E-03 0.3418301917 0.0113053314 5570.9388
123 -154.1863253031 0.199E-03 0.3418458750 0.0113028736 5661.0249
125 -154.1863608945 0.200E-03 0.3421606920 0.0113053563 5723.9910
127 -154.1863509687 0.197E-03 0.3420768428 0.0113037792 5744.0763
128 -154.1863532275 0.195E-03 0.3420695699 0.0113046502 5792.7805
131 -154.1863561762 0.192E-03 0.3420639225 0.0113055945 5848.9298
134 -154.1863537802 0.190E-03 0.3420672491 0.0113043957 5893.2424
136 -154.1863300825 0.182E-03 0.3418838869 0.0113015072 5971.7341
138 -154.1863184700 0.180E-03 0.3418133660 0.0112994818 5988.1304
139 -154.1863197260 0.179E-03 0.3418322993 0.0112994291 6010.5773
140 -154.1863313558 0.178E-03 0.3418894563 0.0113017167 6014.9799
141 -154.1863606573 0.179E-03 0.3420625835 0.0113071119 6053.7740
142 -154.1863755067 0.178E-03 0.3421927436 0.0113086022 6056.5911
143 -154.1863779602 0.177E-03 0.3422011941 0.0113091256 6087.4546
144 -154.1863867695 0.171E-03 0.3422529670 0.0113102528 6104.5740
146 -154.1863746530 0.169E-03 0.3421787127 0.0113083916 6159.9939
147 -154.1863619528 0.169E-03 0.3420860898 0.0113064087 6189.0301
149 -154.1863605531 0.166E-03 0.3421160532 0.0113049139 6210.0942
151 -154.1863715759 0.164E-03 0.3421813484 0.0113067118 6234.9236
152 -154.1863651064 0.164E-03 0.3421002025 0.0113068032 6295.8066
153 -154.1863673082 0.162E-03 0.3421299524 0.0113065517 6300.8279
154 -154.1864119084 0.160E-03 0.3424278678 0.0113139850 6328.6949
155 -154.1864083242 0.159E-03 0.3423860663 0.0113137801 6356.4587
156 -154.1863951577 0.159E-03 0.3423020704 0.0113115856 6361.4593
157 -154.1863836400 0.158E-03 0.3422052512 0.0113100609 6396.9044
158 -154.1863628968 0.159E-03 0.3420944411 0.0113059189 6401.5351
159 -154.1863479606 0.158E-03 0.3419725858 0.0113043121 6424.4278
160 -154.1863286361 0.155E-03 0.3418873206 0.0112994985 6437.2236
161 -154.1863416851 0.154E-03 0.3419802007 0.0113014101 6471.2709
162 -154.1863450840 0.154E-03 0.3420132777 0.0113015040 6492.0149
165 -154.1863623666 0.151E-03 0.3422224998 0.0113018714 6513.0921
168 -154.1863460974 0.149E-03 0.3421604255 0.0112977175 6588.3364
170 -154.1863229789 0.148E-03 0.3420424823 0.0112931275 6633.8940
172 -154.1863199570 0.147E-03 0.3420091219 0.0112931464 6707.7808
175 -154.1862886505 0.146E-03 0.3418515695 0.0112873465 6730.6690
176 -154.1862893787 0.145E-03 0.3418754463 0.0112867617 6736.2390
177 -154.1862973919 0.145E-03 0.3419626948 0.0112872740 6759.6411
181 -154.1862821919 0.143E-03 0.3418555072 0.0112852004 6802.1012
182 -154.1862690076 0.141E-03 0.3417016416 0.0112849316 6851.3101
185 -154.1863142195 0.142E-03 0.3419289580 0.0112936865 6882.8482
186 -154.1863136945 0.141E-03 0.3418859925 0.0112945995 6905.7135
189 -154.1863159262 0.139E-03 0.3418727756 0.0112956770 6910.5099
190 -154.1863062684 0.139E-03 0.3418049511 0.0112943068 6938.7147
191 -154.1863151196 0.138E-03 0.3418886546 0.0112953901 6975.1508
192 -154.1862959141 0.139E-03 0.3417591692 0.0112924975 6992.0080
193 -154.1862984794 0.138E-03 0.3417877169 0.0112927708 6993.5781
194 -154.1862939982 0.135E-03 0.3417523258 0.0112922738 7025.3589
196 -154.1862977294 0.134E-03 0.3417753471 0.0112930883 7095.9331
203 -154.1862634660 0.131E-03 0.3415949421 0.0112865745 7105.3363
206 -154.1862412810 0.129E-03 0.3414403584 0.0112830506 7106.9559
207 -154.1862393836 0.128E-03 0.3414317355 0.0112828378 7150.9972
214 -154.1862616972 0.127E-03 0.3414599181 0.0112891710 7176.9053
215 -154.1862723067 0.127E-03 0.3414941587 0.0112916862 7179.0270
216 -154.1862847140 0.127E-03 0.3415437926 0.0112944705 7223.7969
218 -154.1862748036 0.126E-03 0.3414809650 0.0112927171 7258.7440
220 -154.1862779493 0.125E-03 0.3414716480 0.0112939730 7269.0893
221 -154.1862852080 0.125E-03 0.3415223000 0.0112951145 7275.6728
223 -154.1863114074 0.124E-03 0.3417601808 0.0112974980 7277.6266
224 -154.1863026661 0.124E-03 0.3416988082 0.0112960695 7288.9530
226 -154.1862975975 0.123E-03 0.3416696398 0.0112951005 7325.8949
227 -154.1862905684 0.123E-03 0.3416423923 0.0112934665 7334.3844
228 -154.1862930231 0.122E-03 0.3416570934 0.0112939854 7350.8949
229 -154.1863034583 0.122E-03 0.3417239206 0.0112956868 7361.1241
230 -154.1863077220 0.122E-03 0.3417358461 0.0112967365 7383.5189
231 -154.1863057958 0.121E-03 0.3417196236 0.0112964684 7418.7450
232 -154.1863076447 0.121E-03 0.3417052301 0.0112973986 7440.2773
236 -154.1863034408 0.121E-03 0.3416804549 0.0112966975 7444.0725
237 -154.1863142108 0.120E-03 0.3417716564 0.0112977545 7448.0217
239 -154.1863039789 0.119E-03 0.3416572282 0.0112975748 7469.8651
240 -154.1862965509 0.119E-03 0.3416265830 0.0112959672 7501.7460
245 -154.1862817082 0.118E-03 0.3415614754 0.0112926471 7522.8463
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.889740 GB ] [ VIRT MEM : 19.217686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26203.252648 s ] [ CPU TIME: 1805698.532614 s ] <<<<< ..
* Number of generators 11185492
.. >>>>> [ RES MEM : 11.889740 GB ] [ VIRT MEM : 19.217686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26203.275920 s ] [ CPU TIME: 1805698.555776 s ] <<<<< ..
* Number of selectors 11185492
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 11470147
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.12648906
# PT2 -0.05979052 0.00011680
# rPT2 -0.05912289 0.00011549
#
# E+PT2 -154.18627959 0.00011680
# E+rPT2 -154.18561195 0.00011549
# ============ =============================
N_det = 11470147
N_states = 1
N_sop = 392530
* State 1
< S^2 > = 3.503427967215638E-011
E = -154.126489064858
Variance = 0.341544935449350
PT norm = 0.106265173213365
PT2 = -5.979052233604128E-002
rPT2 = -5.912288969508446E-002
E+PT2 = -154.186279587194 +/- 1.167989120057208E-004
E+rPT2 = -154.185611954553 +/- 1.154947125601130E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.094242889624
Vee = 149.362318953613
Vecp = 0.000000000000000E+000
T = 154.155615264109
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0615 -154.20596489
-0.0637 -154.20393291
-0.0669 -154.20625319
-0.0720 -154.20812727
-0.0783 -154.21463911
-0.0819 -154.23093335
-0.0844 -154.24550357
=========== ===================
Wall time: 7:17:09
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