loos/CBD
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity
5ecada33f8
CBD/CBD_CIPSI/autoisomerization/D4h/Pop/CBD_D4h_CASPT2.fci.out
2487 5ecada33f8 CIPSI output files
2021-04-14 11:41:05 +02:00

4249 lines
206 KiB
Plaintext
Raw Blame History

Date: 26/02/2021 23:42:04
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D4h_CASPT2
Task server running : tcp://172.28.1.62:41279
* mo_num 80
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019249 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.026205 s ] [ CPU TIME: 4.977191 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019249 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.040427 s ] [ CPU TIME: 5.886112 s ] <<<<< ..
* N_int 2
MO map initialized: 5250420
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.053543 s ] [ CPU TIME: 6.723644 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060027 s ] [ CPU TIME: 7.138332 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019650 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088428 s ] [ CPU TIME: 8.920217 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019691 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.100833 s ] [ CPU TIME: 9.708895 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.113759 s ] [ CPU TIME: 10.519785 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019733 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.124879 s ] [ CPU TIME: 11.216548 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.141493 s ] [ CPU TIME: 12.273596 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.142497 s ] [ CPU TIME: 12.338410 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021374 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.188269 s ] [ CPU TIME: 14.286079 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021515 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.191218 s ] [ CPU TIME: 14.473903 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021534 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.222634 s ] [ CPU TIME: 16.479120 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021538 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.225066 s ] [ CPU TIME: 16.634079 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 1.024832 0.000000 0.000000
C 6.000000 0.000000 -1.024832 0.000000
C 6.000000 -1.024832 0.000000 0.000000
C 6.000000 0.000000 1.024832 0.000000
H 1.000000 2.100528 0.000000 0.000000
H 1.000000 0.000000 -2.100528 0.000000
H 1.000000 -2.100528 0.000000 0.000000
H 1.000000 0.000000 2.100528 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 35.7465801239014 MB
Number of AO integrals : 3212427
cpu time : 97.3680710000000 s
wall time : 1.68538498878479 s ( x 57.7720055939297 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.072868 GB ] [ VIRT MEM : 5.166672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.863025 s ] [ CPU TIME: 110.975238 s ] <<<<< ..
Buffers : 17.57608 MB / core
82.14286 % in 2.88795614242554 s 53.4290237426758 MB
Molecular integrals provided:
Size of MO map 53.8281745910645 MB
Number of MO integrals: 2821423
cpu time : 241.822436000000 s
wall time : 3.48314285278320 s ( x 69.4265053776855 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.526138 GB ] [ VIRT MEM : 5.697422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.313414 s ] [ CPU TIME: 351.698396 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.526138 GB ] [ VIRT MEM : 5.697422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.314932 s ] [ CPU TIME: 351.803947 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.526138 GB ] [ VIRT MEM : 5.697422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.333494 s ] [ CPU TIME: 353.099261 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.526138 GB ] [ VIRT MEM : 5.697422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.334128 s ] [ CPU TIME: 353.143548 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.529129 GB ] [ VIRT MEM : 5.700409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.365998 s ] [ CPU TIME: 355.369206 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.529266 GB ] [ VIRT MEM : 5.700409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.428395 s ] [ CPU TIME: 359.744748 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.529266 GB ] [ VIRT MEM : 5.700409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.429016 s ] [ CPU TIME: 359.788723 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.529499 GB ] [ VIRT MEM : 5.703396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.430080 s ] [ CPU TIME: 359.860443 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.539227 GB ] [ VIRT MEM : 5.715126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.432164 s ] [ CPU TIME: 360.006575 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.539227 GB ] [ VIRT MEM : 5.715126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.432742 s ] [ CPU TIME: 360.047493 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.539227 GB ] [ VIRT MEM : 5.715126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.434063 s ] [ CPU TIME: 360.140071 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.539227 GB ] [ VIRT MEM : 5.715126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.434694 s ] [ CPU TIME: 360.184520 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.932083 GB ] [ VIRT MEM : 7.597778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.747919 s ] [ CPU TIME: 382.514322 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.932083 GB ] [ VIRT MEM : 7.597778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.771578 s ] [ CPU TIME: 384.167367 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.934589 GB ] [ VIRT MEM : 7.663998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.799033 s ] [ CPU TIME: 385.023136 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.934589 GB ] [ VIRT MEM : 7.663998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.800257 s ] [ CPU TIME: 385.110359 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.934589 GB ] [ VIRT MEM : 7.663998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.804622 s ] [ CPU TIME: 385.392216 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.934589 GB ] [ VIRT MEM : 7.663998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.812085 s ] [ CPU TIME: 385.921265 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 0.934761 GB ] [ VIRT MEM : 7.663998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.816164 s ] [ CPU TIME: 386.212597 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.934761 GB ] [ VIRT MEM : 7.663998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.816744 s ] [ CPU TIME: 386.254228 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.934761 GB ] [ VIRT MEM : 7.663998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.817927 s ] [ CPU TIME: 386.338371 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.934761 GB ] [ VIRT MEM : 7.663998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.818747 s ] [ CPU TIME: 386.396765 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.934761 GB ] [ VIRT MEM : 7.663998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.819019 s ] [ CPU TIME: 386.416649 s ] <<<<< ..
* Nuclear repulsion energy 98.86834616073720
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 0.934761 GB ] [ VIRT MEM : 7.663998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.819917 s ] [ CPU TIME: 386.480244 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.940384 GB ] [ VIRT MEM : 7.670895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.828140 s ] [ CPU TIME: 387.068364 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 0.940384 GB ] [ VIRT MEM : 7.670895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.828748 s ] [ CPU TIME: 387.111984 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1
.. >>>>> [ RES MEM : 0.940811 GB ] [ VIRT MEM : 7.673882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.829726 s ] [ CPU TIME: 387.164113 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.940811 GB ] [ VIRT MEM : 7.673882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.841004 s ] [ CPU TIME: 387.963303 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.940811 GB ] [ VIRT MEM : 7.673882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.870171 s ] [ CPU TIME: 390.029511 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.941200 GB ] [ VIRT MEM : 7.673882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.870737 s ] [ CPU TIME: 390.067741 s ] <<<<< ..
* Energy of state 1 -153.5981441598427
* 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 : 0.941448 GB ] [ VIRT MEM : 7.678635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.098942 s ] [ CPU TIME: 406.220254 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 0.941448 GB ] [ VIRT MEM : 7.678635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.099618 s ] [ CPU TIME: 406.268214 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.941448 GB ] [ VIRT MEM : 7.678635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.101569 s ] [ CPU TIME: 406.405968 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.941448 GB ] [ VIRT MEM : 7.678635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.101960 s ] [ CPU TIME: 406.434444 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 0.941448 GB ] [ VIRT MEM : 7.678635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.102238 s ] [ CPU TIME: 406.454396 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.5981441598427
* 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 : 0.943825 GB ] [ VIRT MEM : 7.689362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.135952 s ] [ CPU TIME: 408.178347 s ] <<<<< ..
n_d = 4
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 0.944466 GB ] [ VIRT MEM : 7.689365 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.411778 s ] [ CPU TIME: 422.975951 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.945057 GB ] [ VIRT MEM : 7.689365 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.417077 s ] [ CPU TIME: 423.350778 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 : 0.945095 GB ] [ VIRT MEM : 7.689369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.557724 s ] [ CPU TIME: 433.295522 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2144632923388055E-09
Summary at N_det = 9
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.59814416
# PT2 -0.67165289 0.00000000
# rPT2 -0.39969486 0.00000000
#
# E+PT2 -154.26979705 0.00000000
# E+rPT2 -153.99783902 0.00000000
# ============ =============================
N_det = 9
N_states = 1
N_sop = 4
* State 1
< S^2 > = 0.000000000000000E+000
E = -153.598144159843
Variance = 1.58674802738191
PT norm = 0.824872189987287
PT2 = -0.671652890493099
rPT2 = -0.399694860080279
E+PT2 = -154.269797050336 +/- 0.000000000000000E+000
E+rPT2 = -153.997839019923 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.945095 GB ] [ VIRT MEM : 7.689369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.559395 s ] [ CPU TIME: 433.414015 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 98.8683461607372
Ven = -554.957771334249
Vee = 149.086686150128
Vecp = 0.000000000000000E+000
T = 153.404594863541
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 0.946472 GB ] [ VIRT MEM : 7.689369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.652270 s ] [ CPU TIME: 439.980614 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 0.946472 GB ] [ VIRT MEM : 7.689369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.669325 s ] [ CPU TIME: 441.183721 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 0.946472 GB ] [ VIRT MEM : 7.689369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.685288 s ] [ CPU TIME: 442.306312 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.946709 GB ] [ VIRT MEM : 7.689369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.755173 s ] [ CPU TIME: 447.193190 s ] <<<<< ..
* Energy of state 1 -153.6439451509038
* S^2 of state 1 0.7755291559227766E-26
* 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 : 0.946884 GB ] [ VIRT MEM : 7.689369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.951418 s ] [ CPU TIME: 461.003964 s ] <<<<< ..
* Number of generators 9
.. >>>>> [ RES MEM : 0.946884 GB ] [ VIRT MEM : 7.689369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.951721 s ] [ CPU TIME: 461.025999 s ] <<<<< ..
* Number of selectors 9
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6439451509038
.. >>>>> [ RES MEM : 0.950909 GB ] [ VIRT MEM : 7.692356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.959001 s ] [ CPU TIME: 461.541446 s ] <<<<< ..
* Number of generators 9
.. >>>>> [ RES MEM : 0.950909 GB ] [ VIRT MEM : 7.692356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.959283 s ] [ CPU TIME: 461.561948 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 -154.2357860182 0.00 1.5251917021 0.3329799117 0.2121
========== ================= =========== =============== =============== =================
n_d = 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.954086 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.190178 s ] [ CPU TIME: 476.055824 s ] <<<<< ..
* Number of generators 9
.. >>>>> [ RES MEM : 0.954086 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.190462 s ] [ CPU TIME: 476.076756 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 0.9350970548712736E-01
Summary at N_det = 9
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.64394515
# PT2 -0.59184087 0.00000000
# rPT2 -0.44399834 0.00000000
#
# E+PT2 -154.23578602 0.00000000
# E+rPT2 -154.08794349 0.00000000
# ============ =============================
N_det = 9
N_states = 1
N_sop = 4
* State 1
< S^2 > = 7.755291559227766E-027
E = -153.643945150904
Variance = 1.52519170206357
PT norm = 0.577044115932806
PT2 = -0.591840867256715
rPT2 = -0.443998339395386
E+PT2 = -154.235786018160 +/- 0.000000000000000E+000
E+rPT2 = -154.087943490299 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -554.222668148574
Vee = 148.437649447530
Vecp = 0.000000000000000E+000
T = 153.272727389402
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3997 -153.18493913
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.954227 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.314067 s ] [ CPU TIME: 484.766073 s ] <<<<< ..
* Energy of state 1 -153.6749777819783
* S^2 of state 1 -0.2228299754291475E-17
* 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 : 0.954403 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.531110 s ] [ CPU TIME: 499.854773 s ] <<<<< ..
* Number of generators 19
.. >>>>> [ RES MEM : 0.954403 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.531393 s ] [ CPU TIME: 499.875622 s ] <<<<< ..
* Number of selectors 19
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6749777819783
.. >>>>> [ RES MEM : 0.954403 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.535444 s ] [ CPU TIME: 500.161939 s ] <<<<< ..
* Number of generators 19
.. >>>>> [ RES MEM : 0.954403 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.535735 s ] [ CPU TIME: 500.182939 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 -154.2121702603 0.00 1.4991737052 0.2353983703 0.2172
========== ================= =========== =============== =============== =================
n_d = 19
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.954716 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.771747 s ] [ CPU TIME: 515.298260 s ] <<<<< ..
* Number of generators 19
.. >>>>> [ RES MEM : 0.954716 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.772029 s ] [ CPU TIME: 515.318910 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 0.1501633256177132
Summary at N_det = 19
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.67497778
# PT2 -0.53719248 0.00000000
# rPT2 -0.43483340 0.00000000
#
# E+PT2 -154.21217026 0.00000000
# E+rPT2 -154.10981119 0.00000000
# ============ =============================
N_det = 19
N_states = 1
N_sop = 8
* State 1
< S^2 > = -2.228299754291475E-018
E = -153.674977781978
Variance = 1.49917370515460
PT norm = 0.485178699391818
PT2 = -0.537192478302389
rPT2 = -0.434833403700385
E+PT2 = -154.212170260281 +/- 0.000000000000000E+000
E+rPT2 = -154.109811185679 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -554.694502135026
Vee = 148.785094197283
Vecp = 0.000000000000000E+000
T = 153.366083995027
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4440 -155.14733122
-0.3997 -153.06180067
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.955471 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.876844 s ] [ CPU TIME: 522.589522 s ] <<<<< ..
* Energy of state 1 -153.6892579763008
* S^2 of state 1 -0.2148585798811303E-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 : 0.955605 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.034867 s ] [ CPU TIME: 533.521750 s ] <<<<< ..
* Number of generators 39
.. >>>>> [ RES MEM : 0.955605 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.035148 s ] [ CPU TIME: 533.542146 s ] <<<<< ..
* Number of selectors 39
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6892579763008
.. >>>>> [ RES MEM : 0.955605 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.039014 s ] [ CPU TIME: 533.811589 s ] <<<<< ..
* Number of generators 39
.. >>>>> [ RES MEM : 0.955605 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.039291 s ] [ CPU TIME: 533.831487 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 -154.2051380421 0.00 1.4827280920 0.2157898073 0.2454
========== ================= =========== =============== =============== =================
n_d = 39
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.956238 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.301904 s ] [ CPU TIME: 550.265728 s ] <<<<< ..
* Number of generators 39
.. >>>>> [ RES MEM : 0.956238 GB ] [ VIRT MEM : 7.694626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.302180 s ] [ CPU TIME: 550.285552 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 0.1767722171250378
Summary at N_det = 39
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.68925798
# PT2 -0.51588007 0.00000000
# rPT2 -0.42431682 0.00000000
#
# E+PT2 -154.20513804 0.00000000
# E+rPT2 -154.11357480 0.00000000
# ============ =============================
N_det = 39
N_states = 1
N_sop = 15
* State 1
< S^2 > = -2.148585798811303E-018
E = -153.689257976301
Variance = 1.48272809197969
PT norm = 0.464531815173084
PT2 = -0.515880065841973
rPT2 = -0.424316820836188
E+PT2 = -154.205138042143 +/- 0.000000000000000E+000
E+rPT2 = -154.113574797137 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.215364143116
Vee = 149.117761449119
Vecp = 0.000000000000000E+000
T = 153.539998556959
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4348 -154.26542675
-0.4440 -154.65945422
-0.3997 -153.10354224
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.956959 GB ] [ VIRT MEM : 7.706509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.593987 s ] [ CPU TIME: 570.652295 s ] <<<<< ..
* Energy of state 1 -153.6999031679827
* S^2 of state 1 -0.1657348902275194E-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 : 0.957127 GB ] [ VIRT MEM : 7.706509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.792347 s ] [ CPU TIME: 584.462145 s ] <<<<< ..
* Number of generators 83
.. >>>>> [ RES MEM : 0.957127 GB ] [ VIRT MEM : 7.706509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.792645 s ] [ CPU TIME: 584.483306 s ] <<<<< ..
* Number of selectors 83
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6999031679827
.. >>>>> [ RES MEM : 0.957127 GB ] [ VIRT MEM : 7.706509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.796520 s ] [ CPU TIME: 584.752879 s ] <<<<< ..
* Number of generators 83
.. >>>>> [ RES MEM : 0.957127 GB ] [ VIRT MEM : 7.706509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.796805 s ] [ CPU TIME: 584.773526 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 -154.2015088083 0.00 1.4700616754 0.2020381633 0.4013
========== ================= =========== =============== =============== =================
n_d = 83
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.957390 GB ] [ VIRT MEM : 7.706635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.216091 s ] [ CPU TIME: 613.391789 s ] <<<<< ..
* Number of generators 83
.. >>>>> [ RES MEM : 0.957390 GB ] [ VIRT MEM : 7.706635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.216375 s ] [ CPU TIME: 613.413235 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 0.1960466986857324
Summary at N_det = 83
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.69990317
# PT2 -0.50160564 0.00000000
# rPT2 -0.41729594 0.00000000
#
# E+PT2 -154.20150881 0.00000000
# E+rPT2 -154.11719910 0.00000000
# ============ =============================
N_det = 83
N_states = 1
N_sop = 28
* State 1
< S^2 > = -1.657348902275194E-018
E = -153.699903167983
Variance = 1.47006167542183
PT norm = 0.449486555193315
PT2 = -0.501605640300889
rPT2 = -0.417295935866129
E+PT2 = -154.201508808284 +/- 0.000000000000000E+000
E+rPT2 = -154.117199103849 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.614609473494
Vee = 149.378816420012
Vecp = 0.000000000000000E+000
T = 153.667543724762
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4243 -154.33261475
-0.4348 -154.29064780
-0.4440 -154.54475149
-0.3997 -153.26181548
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.968704 GB ] [ VIRT MEM : 7.730186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.328325 s ] [ CPU TIME: 621.296382 s ] <<<<< ..
* Energy of state 1 -153.7114524363459
* S^2 of state 1 -0.5025497805434739E-17
* Saved determinants 172
--------------------------------------------------------------------------------
* Number of unique beta determinants 80
* Number of unique alpha determinants 80
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.968727 GB ] [ VIRT MEM : 7.730186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.498326 s ] [ CPU TIME: 633.133693 s ] <<<<< ..
* Number of generators 172
.. >>>>> [ RES MEM : 0.968727 GB ] [ VIRT MEM : 7.730186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.498669 s ] [ CPU TIME: 633.158418 s ] <<<<< ..
* Number of selectors 172
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7114524363459
.. >>>>> [ RES MEM : 0.968727 GB ] [ VIRT MEM : 7.730186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.502563 s ] [ CPU TIME: 633.432939 s ] <<<<< ..
* Number of generators 172
.. >>>>> [ RES MEM : 0.968727 GB ] [ VIRT MEM : 7.730186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.502841 s ] [ CPU TIME: 633.453865 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 -154.1972652637 0.00 1.4482755391 0.1909822756 0.6191
========== ================= =========== =============== =============== =================
n_d = 172
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.969772 GB ] [ VIRT MEM : 7.730186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.141941 s ] [ CPU TIME: 676.932729 s ] <<<<< ..
* Number of generators 172
.. >>>>> [ RES MEM : 0.969772 GB ] [ VIRT MEM : 7.730186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.142225 s ] [ CPU TIME: 676.954286 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 0.2173914827400267
Summary at N_det = 172
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.71145244
# PT2 -0.48581283 0.00000000
# rPT2 -0.40790937 0.00000000
#
# E+PT2 -154.19726526 0.00000000
# E+rPT2 -154.11936180 0.00000000
# ============ =============================
N_det = 172
N_states = 1
N_sop = 58
* State 1
< S^2 > = -5.025497805434739E-018
E = -153.711452436346
Variance = 1.44827553905796
PT norm = 0.437015189266651
PT2 = -0.485812827367450
rPT2 = -0.407909368006677
E+PT2 = -154.197265263713 +/- 0.000000000000000E+000
E+rPT2 = -154.119361804353 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.658971637989
Vee = 149.376625968860
Vecp = 0.000000000000000E+000
T = 153.702547072046
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4173 -154.21334566
-0.4243 -154.26083462
-0.4348 -154.26905197
-0.4440 -154.44565850
-0.3997 -153.54292464
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.037231 GB ] [ VIRT MEM : 7.800728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.382440 s ] [ CPU TIME: 693.931698 s ] <<<<< ..
* Energy of state 1 -153.7249521292059
* S^2 of state 1 -0.4378708843951687E-18
* Saved determinants 345
--------------------------------------------------------------------------------
* 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 : 1.037407 GB ] [ VIRT MEM : 7.800728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.758268 s ] [ CPU TIME: 719.973104 s ] <<<<< ..
* Number of generators 345
.. >>>>> [ RES MEM : 1.037407 GB ] [ VIRT MEM : 7.800728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.758568 s ] [ CPU TIME: 719.994725 s ] <<<<< ..
* Number of selectors 345
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7249521292059
.. >>>>> [ RES MEM : 1.037407 GB ] [ VIRT MEM : 7.800728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.762818 s ] [ CPU TIME: 720.299918 s ] <<<<< ..
* Number of generators 345
.. >>>>> [ RES MEM : 1.037407 GB ] [ VIRT MEM : 7.800728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.763095 s ] [ CPU TIME: 720.320486 s ] <<<<< ..
* Number of selectors 345
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 345
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7206559740006923E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
338 -154.1926588242 0.00 1.4147112961 0.1809303232 0.9801
========== ================= =========== =============== =============== =================
n_d = 345
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.038177 GB ] [ VIRT MEM : 7.800728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.761109 s ] [ CPU TIME: 788.743881 s ] <<<<< ..
* Number of generators 345
.. >>>>> [ RES MEM : 1.038177 GB ] [ VIRT MEM : 7.800728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.761393 s ] [ CPU TIME: 788.764722 s ] <<<<< ..
* Number of selectors 345
* 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 0.2425288182448667
Summary at N_det = 345
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.72495213
# PT2 -0.46770669 0.00000000
# rPT2 -0.39604936 0.00000000
#
# E+PT2 -154.19265882 0.00000000
# E+rPT2 -154.12100149 0.00000000
# ============ =============================
N_det = 345
N_states = 1
N_sop = 104
* State 1
< S^2 > = -4.378708843951687E-019
E = -153.724952129206
Variance = 1.41471129614936
PT norm = 0.425359052133115
PT2 = -0.467706694956568
rPT2 = -0.396049356812773
E+PT2 = -154.192658824162 +/- 0.000000000000000E+000
E+rPT2 = -154.121001486019 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.639455313831
Vee = 149.338633058771
Vecp = 0.000000000000000E+000
T = 153.707523965118
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4079 -154.17575648
-0.4173 -154.19132642
-0.4243 -154.22096005
-0.4348 -154.23892247
-0.4440 -154.36290342
-0.3997 -153.84912397
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.297935 GB ] [ VIRT MEM : 8.183586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.134721 s ] [ CPU TIME: 815.208057 s ] <<<<< ..
* Energy of state 1 -153.7472351617330
* S^2 of state 1 0.1362838319021608E-17
* Saved determinants 693
--------------------------------------------------------------------------------
* Number of unique beta determinants 284
* Number of unique alpha determinants 284
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.297935 GB ] [ VIRT MEM : 8.183586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.343107 s ] [ CPU TIME: 829.571561 s ] <<<<< ..
* Number of generators 693
.. >>>>> [ RES MEM : 1.297935 GB ] [ VIRT MEM : 8.183586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.343393 s ] [ CPU TIME: 829.593011 s ] <<<<< ..
* Number of selectors 693
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7472351617330
.. >>>>> [ RES MEM : 1.297935 GB ] [ VIRT MEM : 8.183586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.348031 s ] [ CPU TIME: 829.920840 s ] <<<<< ..
* Number of generators 693
.. >>>>> [ RES MEM : 1.297935 GB ] [ VIRT MEM : 8.183586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.348314 s ] [ CPU TIME: 829.941454 s ] <<<<< ..
* Number of selectors 693
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 693
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1097554754465818E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
313 -154.1848891652 0.261E-02 1.3634576748 0.1643514921 1.0090
683 -154.1846507283 0.00 1.3584209129 0.1644788689 1.8790
========== ================= =========== =============== =============== =================
n_d = 693
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.247028 GB ] [ VIRT MEM : 8.125576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.243907 s ] [ CPU TIME: 959.716507 s ] <<<<< ..
* Number of generators 693
.. >>>>> [ RES MEM : 1.247028 GB ] [ VIRT MEM : 8.125576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.244192 s ] [ CPU TIME: 959.737824 s ] <<<<< ..
* Number of selectors 693
* 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 0.2841327550798199
Summary at N_det = 693
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.74723516
# PT2 -0.43741557 0.00000000
# rPT2 -0.37563203 0.00000000
#
# E+PT2 -154.18465073 0.00000000
# E+rPT2 -154.12286720 0.00000000
# ============ =============================
N_det = 693
N_states = 1
N_sop = 189
* State 1
< S^2 > = 1.362838319021608E-018
E = -153.747235161733
Variance = 1.35842091286464
PT norm = 0.405559944914926
PT2 = -0.437415566534197
rPT2 = -0.375632034388143
E+PT2 = -154.184650728267 +/- 0.000000000000000E+000
E+rPT2 = -154.122867196121 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.598150064478
Vee = 149.273552973763
Vecp = 0.000000000000000E+000
T = 153.709015768245
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3960 -154.15719199
-0.4079 -154.16303909
-0.4173 -154.17243980
-0.4243 -154.18966462
-0.4348 -154.20586321
-0.4440 -154.28471673
-0.3997 -154.08530348
=========== ===================
* Number of unique alpha determinants 495
* Number of unique beta determinants 495
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.248375 GB ] [ VIRT MEM : 8.125576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.404951 s ] [ CPU TIME: 970.974410 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.248375 GB ] [ VIRT MEM : 8.125576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.405853 s ] [ CPU TIME: 971.038445 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.248375 GB ] [ VIRT MEM : 8.125576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.406434 s ] [ CPU TIME: 971.079686 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.248375 GB ] [ VIRT MEM : 8.125576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.406720 s ] [ CPU TIME: 971.099760 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1392
* Number of threads for diagonalization 72
* Memory(Gb) 0.3432959318161011E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.7473114987 0.000060 0.154E-01
2 -153.7769498142 0.000047 0.903E-02
3 -153.7787070977 0.000054 0.842E-03
4 -153.7800696952 0.000012 0.141E-03
5 -153.7802269346 0.000001 0.465E-05
6 -153.7802321791 0.000000 0.164E-06
7 -153.7802323998 0.000000 0.452E-08
8 -153.7802324057 0.000000 0.141E-09
9 -153.7802324058 -0.000000 0.374E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.249668 GB ] [ VIRT MEM : 8.125576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.440905 s ] [ CPU TIME: 973.518189 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.249668 GB ] [ VIRT MEM : 8.125576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.441205 s ] [ CPU TIME: 973.540062 s ] <<<<< ..
* Energy of state 1 -153.7802324058293
* S^2 of state 1 -0.5368488099159717E-10
* Saved determinants 1392
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.249886 GB ] [ VIRT MEM : 8.125576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.972342 s ] [ CPU TIME: 1009.213630 s ] <<<<< ..
* Number of generators 1392
.. >>>>> [ RES MEM : 1.249886 GB ] [ VIRT MEM : 8.125576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.972651 s ] [ CPU TIME: 1009.236153 s ] <<<<< ..
* Number of selectors 1392
* Number of comb teeth 43
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7802324058293
.. >>>>> [ RES MEM : 1.249886 GB ] [ VIRT MEM : 8.125576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.985887 s ] [ CPU TIME: 1010.173323 s ] <<<<< ..
* Number of generators 1392
.. >>>>> [ RES MEM : 1.249886 GB ] [ VIRT MEM : 8.125576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.986175 s ] [ CPU TIME: 1010.194452 s ] <<<<< ..
* Number of selectors 1392
* Number of comb teeth 43
* pt2_n_tasks_max 1
* Number of tasks 1392
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1854726612567902E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1725936502 0.560E-03 1.2663148826 0.1413316362 1.2903
========== ================= =========== =============== =============== =================
n_d = 1392
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.001255 GB ] [ VIRT MEM : 7.921177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.482748 s ] [ CPU TIME: 1112.762195 s ] <<<<< ..
* Number of generators 1392
.. >>>>> [ RES MEM : 1.001255 GB ] [ VIRT MEM : 7.921177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.483036 s ] [ CPU TIME: 1112.783819 s ] <<<<< ..
* Number of selectors 1392
* 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 0.3459872654742089
Summary at N_det = 1392
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.78023241
# PT2 -0.39289622 0.00006571
# rPT2 -0.34419773 0.00005756
#
# E+PT2 -154.17312863 0.00006571
# E+rPT2 -154.12443014 0.00005756
# ============ =============================
N_det = 1392
N_states = 1
N_sop = 349
* State 1
< S^2 > = -5.368488099159717E-011
E = -153.780232405829
Variance = 1.26833950068990
PT norm = 0.376143663115109
PT2 = -0.392896221832652
rPT2 = -0.344197731022028
E+PT2 = -154.173128627662 +/- 6.570719279838839E-005
E+rPT2 = -154.124430136851 +/- 5.756295280096958E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.615605881243
Vee = 149.220216638708
Vecp = 0.000000000000000E+000
T = 153.746810675969
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3756 -154.14154395
-0.3960 -154.14684567
-0.4079 -154.15131722
-0.4173 -154.15729605
-0.4243 -154.16727425
-0.4348 -154.17845045
-0.4440 -154.22439187
=========== ===================
* Number of unique alpha determinants 831
* Number of unique beta determinants 831
.. >>>>> [ RES MEM : 1.001778 GB ] [ VIRT MEM : 7.921177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.691494 s ] [ CPU TIME: 1127.414004 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2788
* Number of threads for diagonalization 72
* Memory(Gb) 0.6276935338973999E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.7802619716 0.000020 0.195E-01
2 -153.8217023616 0.000018 0.882E-02
3 -153.8237848804 0.000025 0.912E-03
4 -153.8250028700 0.000010 0.151E-03
5 -153.8252015590 0.000002 0.101E-04
6 -153.8252164037 0.000000 0.572E-06
7 -153.8252172532 0.000000 0.152E-07
8 -153.8252172742 0.000000 0.605E-09
9 -153.8252172750 0.000000 0.365E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.005859 GB ] [ VIRT MEM : 7.921177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.742963 s ] [ CPU TIME: 1131.048714 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.005859 GB ] [ VIRT MEM : 7.921177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.743270 s ] [ CPU TIME: 1131.071179 s ] <<<<< ..
* Energy of state 1 -153.8252172749824
* S^2 of state 1 0.7920302076804716E-10
* Saved determinants 2788
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.005917 GB ] [ VIRT MEM : 7.921177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.471699 s ] [ CPU TIME: 1156.919357 s ] <<<<< ..
* Number of generators 2787
.. >>>>> [ RES MEM : 1.005917 GB ] [ VIRT MEM : 7.921177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.472001 s ] [ CPU TIME: 1156.941199 s ] <<<<< ..
* Number of selectors 2787
* Number of comb teeth 61
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8252172749824
.. >>>>> [ RES MEM : 1.005917 GB ] [ VIRT MEM : 7.921177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.482768 s ] [ CPU TIME: 1157.692565 s ] <<<<< ..
* Number of generators 2787
.. >>>>> [ RES MEM : 1.005917 GB ] [ VIRT MEM : 7.921177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.483060 s ] [ CPU TIME: 1157.713512 s ] <<<<< ..
* Number of selectors 2787
* Number of comb teeth 61
* pt2_n_tasks_max 1
* Number of tasks 2787
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3366704840213060E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1595026396 0.710E-03 1.1406361738 0.1132401555 2.4141
42 -154.1596422212 0.497E-04 1.1409434251 0.1132881628 3.4467
========== ================= =========== =============== =============== =================
n_d = 2788
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.022858 GB ] [ VIRT MEM : 7.914028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.221546 s ] [ CPU TIME: 1415.606152 s ] <<<<< ..
* Number of generators 2787
.. >>>>> [ RES MEM : 1.022858 GB ] [ VIRT MEM : 7.914028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.221823 s ] [ CPU TIME: 1415.627598 s ] <<<<< ..
* Number of selectors 2787
* 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 0.4304843117829126
Summary at N_det = 2788
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.82521727
# PT2 -0.33444476 0.00004025
# rPT2 -0.30040979 0.00003616
#
# E+PT2 -154.15966204 0.00004025
# E+rPT2 -154.12562706 0.00003616
# ============ =============================
N_det = 2788
N_states = 1
N_sop = 644
* State 1
< S^2 > = 7.920302076804716E-011
E = -153.825217274982
Variance = 1.14098453041126
PT norm = 0.336593460034698
PT2 = -0.334444763886598
rPT2 = -0.300409789517319
E+PT2 = -154.159662038869 +/- 4.025314122029128E-005
E+rPT2 = -154.125627064500 +/- 3.615675587463785E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.593971800720
Vee = 149.123516307740
Vecp = 0.000000000000000E+000
T = 153.776892057260
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3442 -154.13383866
-0.3756 -154.13658455
-0.3960 -154.13993648
-0.4079 -154.14299189
-0.4173 -154.14678653
-0.4243 -154.15267921
-0.4348 -154.15971496
=========== ===================
* Number of unique alpha determinants 1366
* Number of unique beta determinants 1366
.. >>>>> [ RES MEM : 1.023251 GB ] [ VIRT MEM : 7.914028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.478628 s ] [ CPU TIME: 1433.791726 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5577
* Number of threads for diagonalization 72
* Memory(Gb) 0.1155618950724602E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8252248753 0.000004 0.227E-01
2 -153.8817658316 0.000004 0.547E-02
3 -153.8834299576 0.000006 0.606E-03
4 -153.8841099371 0.000003 0.807E-04
5 -153.8842285731 0.000001 0.481E-05
6 -153.8842360148 0.000000 0.395E-06
7 -153.8842366215 0.000000 0.125E-07
8 -153.8842366415 0.000000 0.253E-09
9 -153.8842366419 0.000000 0.970E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.030708 GB ] [ VIRT MEM : 7.914028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.570982 s ] [ CPU TIME: 1440.422646 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.030708 GB ] [ VIRT MEM : 7.914028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.571303 s ] [ CPU TIME: 1440.446097 s ] <<<<< ..
* Energy of state 1 -153.8842366419034
* S^2 of state 1 0.3414405858888858E-10
* Saved determinants 5577
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.030731 GB ] [ VIRT MEM : 7.914028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.870431 s ] [ CPU TIME: 1457.934132 s ] <<<<< ..
* Number of generators 5573
.. >>>>> [ RES MEM : 1.030731 GB ] [ VIRT MEM : 7.914028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.870743 s ] [ CPU TIME: 1457.956443 s ] <<<<< ..
* Number of selectors 5573
* Number of comb teeth 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8842366419034
.. >>>>> [ RES MEM : 1.031219 GB ] [ VIRT MEM : 7.914028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.879865 s ] [ CPU TIME: 1458.600833 s ] <<<<< ..
* Number of generators 5573
.. >>>>> [ RES MEM : 1.031219 GB ] [ VIRT MEM : 7.914028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.880156 s ] [ CPU TIME: 1458.622006 s ] <<<<< ..
* Number of selectors 5573
* Number of comb teeth 80
* pt2_n_tasks_max 1
* Number of tasks 5573
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6387358795851469E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1523139898 0.102E-02 0.9820369207 0.0846106901 4.5301
42 -154.1516299088 0.844E-04 0.9784993452 0.0844627709 5.7909
========== ================= =========== =============== =============== =================
n_d = 5577
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.094959 GB ] [ VIRT MEM : 7.965000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.930019 s ] [ CPU TIME: 1874.845725 s ] <<<<< ..
* Number of generators 5573
.. >>>>> [ RES MEM : 1.094959 GB ] [ VIRT MEM : 7.965000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.930322 s ] [ CPU TIME: 1874.868584 s ] <<<<< ..
* Number of selectors 5573
* 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 0.5371382304714587
Summary at N_det = 5577
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.88423664
# PT2 -0.26734989 0.00007310
# rPT2 -0.24653109 0.00006741
#
# E+PT2 -154.15158653 0.00007310
# E+rPT2 -154.13076773 0.00006741
# ============ =============================
N_det = 5577
N_states = 1
N_sop = 1234
* State 1
< S^2 > = 3.414405858888858E-011
E = -153.884236641903
Variance = 0.978418819305182
PT norm = 0.290597567507846
PT2 = -0.267349885879550
rPT2 = -0.246531088317545
E+PT2 = -154.151586527783 +/- 7.310108325479980E-005
E+rPT2 = -154.130767730221 +/- 6.740863027754072E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.572497425034
Vee = 149.008209351503
Vecp = 0.000000000000000E+000
T = 153.811705270891
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3004 -154.15428971
-0.3442 -154.14656027
-0.3756 -154.14462782
-0.3960 -154.14492341
-0.4079 -154.14593351
-0.4173 -154.14768429
-0.4243 -154.15079576
=========== ===================
* Number of unique alpha determinants 2346
* Number of unique beta determinants 2346
.. >>>>> [ RES MEM : 1.096745 GB ] [ VIRT MEM : 7.965000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.094604 s ] [ CPU TIME: 1886.627036 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 11158
* Number of threads for diagonalization 72
* Memory(Gb) 0.2185280248522758E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8842603879 0.000013 0.238E-01
2 -153.9476500286 0.000004 0.285E-02
3 -153.9488597202 0.000010 0.293E-03
4 -153.9491759009 0.000002 0.320E-04
5 -153.9492269392 0.000000 0.184E-05
6 -153.9492299120 0.000000 0.137E-06
7 -153.9492301264 0.000000 0.707E-08
8 -153.9492301377 0.000000 0.229E-09
9 -153.9492301381 0.000000 0.989E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.109478 GB ] [ VIRT MEM : 7.974987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.300536 s ] [ CPU TIME: 1901.413446 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.106159 GB ] [ VIRT MEM : 7.969994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.301387 s ] [ CPU TIME: 1901.476322 s ] <<<<< ..
* Energy of state 1 -153.9492301381099
* S^2 of state 1 0.2803544790160005E-10
* Saved determinants 11158
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.107807 GB ] [ VIRT MEM : 7.969994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.065450 s ] [ CPU TIME: 1933.967376 s ] <<<<< ..
* Number of generators 11148
.. >>>>> [ RES MEM : 1.107807 GB ] [ VIRT MEM : 7.969994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.065740 s ] [ CPU TIME: 1933.988282 s ] <<<<< ..
* Number of selectors 11148
* Number of comb teeth 97
* pt2_n_tasks_max 2
* PT2 Energy denominator -153.9492301381099
.. >>>>> [ RES MEM : 1.102520 GB ] [ VIRT MEM : 7.961094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.076019 s ] [ CPU TIME: 1934.715951 s ] <<<<< ..
* Number of generators 11148
.. >>>>> [ RES MEM : 1.102520 GB ] [ VIRT MEM : 7.961094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.076328 s ] [ CPU TIME: 1934.738677 s ] <<<<< ..
* Number of selectors 11148
* Number of comb teeth 97
* pt2_n_tasks_max 2
* Number of tasks 11497
* Number of fragmented tasks 349
* Number of threads for PT2 72
* Memory (Gb) 0.1243553085625172
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1480986469 0.796E-03 0.7934061380 0.0573180272 4.5722
22 -154.1491550035 0.224E-03 0.7993962318 0.0574819286 5.7253
========== ================= =========== =============== =============== =================
n_d = 11158
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.233353 GB ] [ VIRT MEM : 8.087181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.440916 s ] [ CPU TIME: 2380.207210 s ] <<<<< ..
* Number of generators 11148
.. >>>>> [ RES MEM : 1.233353 GB ] [ VIRT MEM : 8.087181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.441227 s ] [ CPU TIME: 2380.229923 s ] <<<<< ..
* Number of selectors 11148
* Number of comb teeth 97
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6499999778544395
Summary at N_det = 11158
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.94923014
# PT2 -0.19991258 0.00022901
# rPT2 -0.18904631 0.00021656
#
# E+PT2 -154.14914272 0.00022901
# E+rPT2 -154.13827645 0.00021656
# ============ =============================
N_det = 11158
N_states = 1
N_sop = 2343
* State 1
< S^2 > = 2.803544790160005E-011
E = -153.949230138110
Variance = 0.799434252020849
PT norm = 0.239748600071259
PT2 = -0.199912581507894
rPT2 = -0.189046314438534
E+PT2 = -154.149142719618 +/- 2.290107461855485E-004
E+rPT2 = -154.138276452548 +/- 2.165628456530476E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.522418212861
Vee = 148.864117189067
Vecp = 0.000000000000000E+000
T = 153.840724724947
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2465 -154.16296988
-0.3004 -154.15946971
-0.3442 -154.15440167
-0.3756 -154.15196581
-0.3960 -154.15121125
-0.4079 -154.15124661
-0.4173 -154.15191403
=========== ===================
* Number of unique alpha determinants 4123
* Number of unique beta determinants 4123
.. >>>>> [ RES MEM : 1.236073 GB ] [ VIRT MEM : 8.083275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.628061 s ] [ CPU TIME: 2393.157189 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 22320
* Number of threads for diagonalization 72
* Memory(Gb) 0.4190541803836823E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9492395554 0.000005 0.195E-01
2 -154.0100978104 0.000002 0.142E-02
3 -154.0108842406 0.000001 0.142E-03
4 -154.0110445960 0.000000 0.103E-04
5 -154.0110619282 0.000000 0.560E-06
6 -154.0110628040 0.000000 0.401E-07
7 -154.0110628706 0.000000 0.191E-08
8 -154.0110628740 0.000000 0.645E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.259666 GB ] [ VIRT MEM : 8.109840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.302626 s ] [ CPU TIME: 2440.912185 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.250835 GB ] [ VIRT MEM : 8.094589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.304358 s ] [ CPU TIME: 2441.035522 s ] <<<<< ..
* Energy of state 1 -154.0110628739567
* S^2 of state 1 0.6644450832357911E-10
* Saved determinants 22320
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.255676 GB ] [ VIRT MEM : 8.094589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.853259 s ] [ CPU TIME: 2468.962900 s ] <<<<< ..
* Number of generators 22301
.. >>>>> [ RES MEM : 1.255676 GB ] [ VIRT MEM : 8.094589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.853663 s ] [ CPU TIME: 2468.991619 s ] <<<<< ..
* Number of selectors 22301
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -154.0110628739567
.. >>>>> [ RES MEM : 1.244728 GB ] [ VIRT MEM : 8.083103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.868716 s ] [ CPU TIME: 2470.042470 s ] <<<<< ..
* Number of generators 22301
.. >>>>> [ RES MEM : 1.244728 GB ] [ VIRT MEM : 8.083103 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.869052 s ] [ CPU TIME: 2470.066585 s ] <<<<< ..
* Number of selectors 22301
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 23153
* Number of fragmented tasks 426
* Number of threads for PT2 72
* Memory (Gb) 0.2452811310812831
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1502526432 0.157E-02 0.6034997977 0.0367693784 6.2929
18 -154.1508233130 0.328E-03 0.6072272474 0.0368847534 7.7739
20 -154.1508546068 0.283E-03 0.6075705026 0.0368801282 9.1434
28 -154.1508652735 0.260E-03 0.6080545400 0.0368657021 10.2838
========== ================= =========== =============== =============== =================
n_d = 22320
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.554039 GB ] [ VIRT MEM : 8.366329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.028915 s ] [ CPU TIME: 3329.873086 s ] <<<<< ..
* Number of generators 22301
.. >>>>> [ RES MEM : 1.554039 GB ] [ VIRT MEM : 8.366329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.029252 s ] [ CPU TIME: 3329.897871 s ] <<<<< ..
* Number of selectors 22301
* 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 0.7540349519021307
Summary at N_det = 22320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.01106287
# PT2 -0.13965679 0.00024874
# rPT2 -0.13469345 0.00023990
#
# E+PT2 -154.15071967 0.00024874
# E+rPT2 -154.14575633 0.00023990
# ============ =============================
N_det = 22320
N_states = 1
N_sop = 4543
* State 1
< S^2 > = 6.644450832357911E-011
E = -154.011062873957
Variance = 0.607045189544198
PT norm = 0.191961354443866
PT2 = -0.139656793876915
rPT2 = -0.134693453058703
E+PT2 = -154.150719667834 +/- 2.487425572177004E-004
E+rPT2 = -154.145756327015 +/- 2.399023565143024E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.559743088378
Vee = 148.790559979563
Vecp = 0.000000000000000E+000
T = 153.889774074121
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1890 -154.16429243
-0.2465 -154.16373673
-0.3004 -154.16176471
-0.3442 -154.15852429
-0.3756 -154.15653511
-0.3960 -154.15563685
-0.4079 -154.15535901
=========== ===================
* Number of unique alpha determinants 7774
* Number of unique beta determinants 7774
.. >>>>> [ RES MEM : 1.558792 GB ] [ VIRT MEM : 8.366329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.339944 s ] [ CPU TIME: 3351.779677 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 44645
* Number of threads for diagonalization 72
* Memory(Gb) 0.8229852840304375E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0110638116 0.000000 0.134E-01
2 -154.0536992421 0.000001 0.440E-03
3 -154.0541164202 0.000000 0.662E-04
4 -154.0541716390 0.000000 0.219E-05
5 -154.0541749430 0.000000 0.137E-06
6 -154.0541751971 0.000000 0.102E-07
7 -154.0541752148 0.000000 0.507E-09
8 -154.0541752157 0.000000 0.255E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.597790 GB ] [ VIRT MEM : 8.421955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.900451 s ] [ CPU TIME: 3463.571544 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.580025 GB ] [ VIRT MEM : 8.391674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.903066 s ] [ CPU TIME: 3463.760086 s ] <<<<< ..
* Energy of state 1 -154.0541752156686
* S^2 of state 1 0.3114210328248708E-10
* Saved determinants 44645
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.563019 GB ] [ VIRT MEM : 8.371651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.838030 s ] [ CPU TIME: 3509.786901 s ] <<<<< ..
* Number of generators 44576
.. >>>>> [ RES MEM : 1.563019 GB ] [ VIRT MEM : 8.371651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.838423 s ] [ CPU TIME: 3509.815926 s ] <<<<< ..
* Number of selectors 44576
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -154.0541752156686
.. >>>>> [ RES MEM : 1.562107 GB ] [ VIRT MEM : 8.371651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.854369 s ] [ CPU TIME: 3510.960261 s ] <<<<< ..
* Number of generators 44576
.. >>>>> [ RES MEM : 1.562107 GB ] [ VIRT MEM : 8.371651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.854726 s ] [ CPU TIME: 3510.986368 s ] <<<<< ..
* Number of selectors 44576
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 53211
* Number of fragmented tasks 7132
* Number of threads for PT2 72
* Memory (Gb) 0.4871425610780716
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1533308339 0.205E-02 0.4717320302 0.0235446301 7.6851
8 -154.1544062539 0.712E-03 0.4772882952 0.0237872563 8.8484
12 -154.1542214364 0.519E-03 0.4747941407 0.0237865472 10.1738
15 -154.1540229911 0.440E-03 0.4738563092 0.0237412762 11.3734
19 -154.1540676350 0.371E-03 0.4746801255 0.0237242500 14.4174
27 -154.1543591881 0.282E-03 0.4767439749 0.0237605302 16.1495
29 -154.1543527241 0.266E-03 0.4768812448 0.0237543508 17.3648
32 -154.1544165093 0.265E-03 0.4770982623 0.0237706946 18.9181
34 -154.1544557479 0.259E-03 0.4775190342 0.0237713541 21.0478
42 -154.1543107511 0.226E-03 0.4760861870 0.0237695251 22.4986
47 -154.1543075743 0.177E-03 0.4761907368 0.0237645196 24.2006
48 -154.1543413833 0.176E-03 0.4765349523 0.0237668424 25.8820
50 -154.1543861017 0.166E-03 0.4768183527 0.0237750715 26.9291
========== ================= =========== =============== =============== =================
n_d = 44645
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.845497 GB ] [ VIRT MEM : 8.591473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.971057 s ] [ CPU TIME: 5430.511467 s ] <<<<< ..
* Number of generators 44576
.. >>>>> [ RES MEM : 1.845497 GB ] [ VIRT MEM : 8.591473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.971448 s ] [ CPU TIME: 5430.540471 s ] <<<<< ..
* Number of selectors 44576
* 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 0.8232287135568931
Summary at N_det = 44645
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.05417522
# PT2 -0.10025199 0.00016740
# rPT2 -0.09792321 0.00016351
#
# E+PT2 -154.15442720 0.00016740
# E+rPT2 -154.15209842 0.00016351
# ============ =============================
N_det = 44645
N_states = 1
N_sop = 8833
* State 1
< S^2 > = 3.114210328248708E-011
E = -154.054175215669
Variance = 0.477044808361099
PT norm = 0.154213122609797
PT2 = -0.100251986929561
rPT2 = -9.792320783272503E-002
E+PT2 = -154.154427202598 +/- 1.673953042655646E-004
E+rPT2 = -154.152098423501 +/- 1.635068358429284E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.622143423209
Vee = 148.761721390877
Vecp = 0.000000000000000E+000
T = 153.937900655925
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1347 -154.16898812
-0.1890 -154.16654714
-0.2465 -154.16546287
-0.3004 -154.16383752
-0.3442 -154.16140951
-0.3756 -154.15976327
-0.3960 -154.15890055
=========== ===================
* Number of unique alpha determinants 15829
* Number of unique beta determinants 15829
.. >>>>> [ RES MEM : 1.849022 GB ] [ VIRT MEM : 8.591473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.601214 s ] [ CPU TIME: 5475.571714 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 89313
* Number of threads for diagonalization 72
* Memory(Gb) 0.1653330996632576
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0541756611 0.000000 0.577E-02
2 -154.0722529616 0.000001 0.728E-03
3 -154.0727486125 0.000000 0.848E-04
4 -154.0729543156 0.000000 0.649E-04
5 -154.0730228759 0.000000 0.529E-05
6 -154.0730306912 0.000000 0.373E-06
7 -154.0730314432 0.000000 0.288E-07
8 -154.0730314939 0.000000 0.142E-08
9 -154.0730314965 0.000000 0.707E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.910175 GB ] [ VIRT MEM : 8.663288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.990509 s ] [ CPU TIME: 5790.804270 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.830318 GB ] [ VIRT MEM : 8.563179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.001135 s ] [ CPU TIME: 5791.568095 s ] <<<<< ..
* Energy of state 1 -154.0730314965049
* S^2 of state 1 0.1537711441649799E-09
* Saved determinants 89313
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.836559 GB ] [ VIRT MEM : 8.565266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.319652 s ] [ CPU TIME: 5846.702291 s ] <<<<< ..
* Number of generators 88633
.. >>>>> [ RES MEM : 1.836559 GB ] [ VIRT MEM : 8.565266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.320157 s ] [ CPU TIME: 5846.739448 s ] <<<<< ..
* Number of selectors 88633
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -154.0730314965049
.. >>>>> [ RES MEM : 1.845490 GB ] [ VIRT MEM : 8.571976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.357508 s ] [ CPU TIME: 5849.421112 s ] <<<<< ..
* Number of generators 88633
.. >>>>> [ RES MEM : 1.845490 GB ] [ VIRT MEM : 8.571976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.358007 s ] [ CPU TIME: 5849.457311 s ] <<<<< ..
* Number of selectors 88633
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 109009
* Number of fragmented tasks 8562
* Number of threads for PT2 72
* Memory (Gb) 0.9710465293750167
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1616969220 0.556E-03 0.4492765826 0.0194789817 7.4572
4 -154.1610280465 0.953E-03 0.4439024149 0.0194066204 9.8921
5 -154.1598877091 0.132E-02 0.4372034754 0.0191863561 11.3391
8 -154.1603139529 0.873E-03 0.4404351420 0.0192023337 13.2181
11 -154.1602803204 0.583E-03 0.4400642241 0.0191927282 14.6931
13 -154.1601152562 0.536E-03 0.4381798516 0.0192044611 16.0838
15 -154.1603682409 0.500E-03 0.4396803578 0.0192513616 18.3831
19 -154.1600058130 0.490E-03 0.4379344088 0.0191754478 20.5681
23 -154.1598925990 0.439E-03 0.4370487589 0.0191652513 22.0301
24 -154.1599590704 0.426E-03 0.4375051599 0.0191732312 23.1691
27 -154.1599400507 0.386E-03 0.4373153993 0.0191757795 24.6735
29 -154.1598955315 0.362E-03 0.4366886034 0.0191799236 27.3291
33 -154.1599868367 0.337E-03 0.4370423538 0.0192052965 28.5984
35 -154.1600168695 0.350E-03 0.4372237037 0.0192108239 32.0673
42 -154.1599302276 0.290E-03 0.4368511666 0.0191917428 33.3230
43 -154.1599553005 0.284E-03 0.4370536913 0.0191944629 34.4637
47 -154.1597928282 0.258E-03 0.4361375721 0.0191647682 35.6661
49 -154.1598191770 0.240E-03 0.4362796061 0.0191693568 36.7556
52 -154.1598870700 0.227E-03 0.4368498505 0.0191768839 37.8321
54 -154.1599429186 0.227E-03 0.4372759348 0.0191824238 38.9061
58 -154.1599796917 0.223E-03 0.4377419448 0.0191779999 41.1671
67 -154.1600886745 0.194E-03 0.4385064730 0.0191931995 42.2791
71 -154.1599636098 0.183E-03 0.4376352603 0.0191754718 43.7501
74 -154.1599888021 0.176E-03 0.4377704575 0.0191807008 45.3649
78 -154.1599887971 0.162E-03 0.4375883934 0.0191870954 46.6761
80 -154.1600373814 0.162E-03 0.4378820624 0.0191962271 48.3352
89 -154.1600412742 0.153E-03 0.4376611328 0.0192026089 49.6233
========== ================= =========== =============== =============== =================
n_d = 89313
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.491508 GB ] [ VIRT MEM : 9.095402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.326863 s ] [ CPU TIME: 9396.419187 s ] <<<<< ..
* Number of generators 88633
.. >>>>> [ RES MEM : 2.491508 GB ] [ VIRT MEM : 9.095402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.327357 s ] [ CPU TIME: 9396.455026 s ] <<<<< ..
* Number of selectors 88633
* 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 0.8476229235105295
Summary at N_det = 89313
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.07303150
# PT2 -0.08700978 0.00015280
# rPT2 -0.08537044 0.00014992
#
# E+PT2 -154.16004127 0.00015280
# E+rPT2 -154.15840194 0.00014992
# ============ =============================
N_det = 89313
N_states = 1
N_sop = 15666
* State 1
< S^2 > = 1.537711441649799E-010
E = -154.073031496505
Variance = 0.437661132798007
PT norm = 0.138573478408656
PT2 = -8.700977769919532E-002
rPT2 = -8.537044247908934E-002
E+PT2 = -154.160041274204 +/- 1.527970036554254E-004
E+rPT2 = -154.158401938984 +/- 1.499181834096714E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.646574926293
Vee = 148.746957292058
Vecp = 0.000000000000000E+000
T = 153.958239976993
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0979 -154.20127169
-0.1347 -154.17725231
-0.1890 -154.17153702
-0.2465 -154.16925670
-0.3004 -154.16727194
-0.3442 -154.16495110
-0.3756 -154.16335312
=========== ===================
* Number of unique beta determinants 29681
* Number of unique alpha determinants 29681
.. >>>>> [ RES MEM : 2.479404 GB ] [ VIRT MEM : 9.081299 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 136.686040 s ] [ CPU TIME: 9493.308833 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 178627
* Number of threads for diagonalization 72
* Memory(Gb) 0.3247025832533836
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0730315557 0.000000 0.268E-02
2 -154.0815227012 0.000000 0.135E-02
3 -154.0823310624 0.000000 0.281E-03
4 -154.0833714900 0.000002 0.301E-03
5 -154.0839781565 0.000000 0.660E-04
6 -154.0841161297 0.000000 0.111E-04
7 -154.0841412938 0.000000 0.113E-05
8 -154.0841434897 0.000000 0.678E-07
9 -154.0841436224 0.000000 0.426E-08
10 -154.0841436299 0.000000 0.229E-09
11 -154.0841436304 0.000000 0.159E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.674507 GB ] [ VIRT MEM : 9.301064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 148.234909 s ] [ CPU TIME: 10305.083947 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.578880 GB ] [ VIRT MEM : 9.180939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 148.253191 s ] [ CPU TIME: 10306.398367 s ] <<<<< ..
* Energy of state 1 -154.0841436303676
* S^2 of state 1 0.4410677531158352E-10
* Saved determinants 178627
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.480465 GB ] [ VIRT MEM : 9.079140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150.683046 s ] [ CPU TIME: 10379.001311 s ] <<<<< ..
* Number of generators 176546
.. >>>>> [ RES MEM : 2.480465 GB ] [ VIRT MEM : 9.079140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150.683751 s ] [ CPU TIME: 10379.052317 s ] <<<<< ..
* Number of selectors 176546
* Number of comb teeth 100
* pt2_n_tasks_max 18
* PT2 Energy denominator -154.0841436303676
.. >>>>> [ RES MEM : 2.490685 GB ] [ VIRT MEM : 9.089367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150.759560 s ] [ CPU TIME: 10384.494999 s ] <<<<< ..
* Number of generators 176546
.. >>>>> [ RES MEM : 2.490685 GB ] [ VIRT MEM : 9.089367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150.760332 s ] [ CPU TIME: 10384.551999 s ] <<<<< ..
* Number of selectors 176546
* Number of comb teeth 100
* pt2_n_tasks_max 18
* Number of tasks 217599
* Number of fragmented tasks 10735
* Number of threads for PT2 72
* Memory (Gb) 1.938648124858737
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1674017591 0.214E-02 0.4244816283 0.0180432623 13.0598
4 -154.1674299404 0.135E-02 0.4251816766 0.0180232223 15.2175
6 -154.1669751750 0.785E-03 0.4241327507 0.0178711452 16.5945
7 -154.1677760674 0.106E-02 0.4299921781 0.0179965426 19.2053
9 -154.1672007294 0.909E-03 0.4256375986 0.0179223375 25.3080
15 -154.1672949170 0.766E-03 0.4257580329 0.0179615853 28.4875
19 -154.1675379017 0.635E-03 0.4263753407 0.0180278007 31.0429
20 -154.1675770660 0.603E-03 0.4263739414 0.0180424922 32.5565
22 -154.1676789487 0.551E-03 0.4273645968 0.0180509014 33.6565
25 -154.1677345799 0.475E-03 0.4277841151 0.0180543548 35.7133
27 -154.1678211470 0.436E-03 0.4278650941 0.0180841711 37.5199
29 -154.1677789918 0.409E-03 0.4275155860 0.0180827597 39.0705
30 -154.1678864810 0.410E-03 0.4281327102 0.0181007628 40.8715
33 -154.1679564763 0.360E-03 0.4286822538 0.0181111661 43.1278
36 -154.1678674631 0.341E-03 0.4283542067 0.0180933130 44.6525
37 -154.1678226455 0.343E-03 0.4280948273 0.0180830279 46.0295
40 -154.1678473162 0.321E-03 0.4282466815 0.0180868559 47.7875
43 -154.1678934328 0.297E-03 0.4284864625 0.0180960023 50.8448
47 -154.1678790889 0.281E-03 0.4283365889 0.0180945541 53.2455
48 -154.1679782238 0.259E-03 0.4290440210 0.0181062222 54.8764
51 -154.1679922903 0.247E-03 0.4294785684 0.0181004019 56.8053
58 -154.1680459252 0.236E-03 0.4296924910 0.0181102380 58.4216
62 -154.1680585212 0.222E-03 0.4297608462 0.0181134464 59.4394
63 -154.1681352931 0.232E-03 0.4302320753 0.0181270487 61.1866
68 -154.1681439836 0.220E-03 0.4303190149 0.0181299377 62.5790
69 -154.1681458146 0.216E-03 0.4303181850 0.0181307033 64.3955
73 -154.1680922394 0.206E-03 0.4298963801 0.0181260274 65.4510
76 -154.1681534655 0.201E-03 0.4303034982 0.0181359797 67.1545
80 -154.1681962158 0.196E-03 0.4305459846 0.0181447128 68.5645
82 -154.1681539282 0.195E-03 0.4301659452 0.0181430974 70.5483
87 -154.1681056944 0.187E-03 0.4296419027 0.0181409724 72.0141
92 -154.1680166369 0.184E-03 0.4291039283 0.0181249134 73.5405
95 -154.1680451050 0.177E-03 0.4293988033 0.0181273547 75.6795
101 -154.1680776685 0.166E-03 0.4295790874 0.0181322801 77.1455
104 -154.1681062700 0.163E-03 0.4296169767 0.0181420123 79.5794
111 -154.1681568748 0.155E-03 0.4298008498 0.0181562667 80.9235
115 -154.1681637486 0.152E-03 0.4298865361 0.0181557986 83.0314
========== ================= =========== =============== =============== =================
n_d = 178627
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.046444 GB ] [ VIRT MEM : 9.463009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 234.892772 s ] [ CPU TIME: 16351.766928 s ] <<<<< ..
* Number of generators 176546
.. >>>>> [ RES MEM : 3.046444 GB ] [ VIRT MEM : 9.463009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 234.893459 s ] [ CPU TIME: 16351.816472 s ] <<<<< ..
* Number of selectors 176546
* 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 0.8549659966214268
Summary at N_det = 178627
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.08414363
# PT2 -0.08393960 0.00014368
# rPT2 -0.08244357 0.00014111
#
# E+PT2 -154.16808323 0.00014368
# E+rPT2 -154.16658720 0.00014111
# ============ =============================
N_det = 178627
N_states = 1
N_sop = 25679
* State 1
< S^2 > = 4.410677531158352E-011
E = -154.084143630368
Variance = 0.429297697507768
PT norm = 0.134707607745604
PT2 = -8.393960237717300E-002
rPT2 = -8.244356985081211E-002
E+PT2 = -154.168083232745 +/- 1.436750929114797E-004
E+rPT2 = -154.166587200218 +/- 1.411144111100854E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.636797830079
Vee = 148.722566757690
Vecp = 0.000000000000000E+000
T = 153.961741281284
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0854 -154.39714802
-0.0979 -154.23049467
-0.1347 -154.18858582
-0.1890 -154.17868552
-0.2465 -154.17485165
-0.3004 -154.17219359
-0.3442 -154.16965292
=========== ===================
* Number of unique beta determinants 54873
* Number of unique alpha determinants 54873
.. >>>>> [ RES MEM : 3.093689 GB ] [ VIRT MEM : 9.510483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 237.679446 s ] [ CPU TIME: 16550.849190 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 357258
* Number of threads for diagonalization 72
* Memory(Gb) 0.6360246911644936
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0841438499 0.000000 0.270E-02
2 -154.0932039347 0.000000 0.127E-02
3 -154.0940487295 0.000001 0.320E-03
4 -154.0958134508 0.000003 0.728E-03
5 -154.0974491262 0.000001 0.192E-03
6 -154.0978636557 0.000000 0.382E-04
7 -154.0979447233 0.000000 0.541E-05
8 -154.0979565834 0.000000 0.555E-06
9 -154.0979576632 0.000000 0.440E-07
10 -154.0979577469 0.000000 0.305E-08
11 -154.0979577531 0.000000 0.343E-09
12 -154.0979577537 0.000000 0.343E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.211914 GB ] [ VIRT MEM : 9.656799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 269.185626 s ] [ CPU TIME: 18641.135600 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.844772 GB ] [ VIRT MEM : 9.256397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 269.234723 s ] [ CPU TIME: 18644.662489 s ] <<<<< ..
* Energy of state 1 -154.0979577536921
* S^2 of state 1 0.9390875280317809E-10
* Saved determinants 357258
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.844288 GB ] [ VIRT MEM : 9.252487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 273.781705 s ] [ CPU TIME: 18743.677809 s ] <<<<< ..
* Number of generators 352644
.. >>>>> [ RES MEM : 2.844288 GB ] [ VIRT MEM : 9.252487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 273.782766 s ] [ CPU TIME: 18743.753591 s ] <<<<< ..
* Number of selectors 352644
* Number of comb teeth 100
* pt2_n_tasks_max 36
* PT2 Energy denominator -154.0979577536921
.. >>>>> [ RES MEM : 2.884350 GB ] [ VIRT MEM : 9.293205 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 274.037668 s ] [ CPU TIME: 18761.806598 s ] <<<<< ..
* Number of generators 352644
.. >>>>> [ RES MEM : 2.884350 GB ] [ VIRT MEM : 9.293205 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 274.038739 s ] [ CPU TIME: 18761.883027 s ] <<<<< ..
* Number of selectors 352644
* Number of comb teeth 100
* pt2_n_tasks_max 36
* Number of tasks 458104
* Number of fragmented tasks 15800
* Number of threads for PT2 72
* Memory (Gb) 3.873891092389822
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1781828035 0.129E-02 0.4168811693 0.0170149048 24.1246
4 -154.1774903319 0.113E-02 0.4123204991 0.0168875670 26.2207
6 -154.1784802864 0.103E-02 0.4191244054 0.0170186088 28.5335
7 -154.1785581301 0.866E-03 0.4192461801 0.0170378481 32.0558
8 -154.1783207383 0.772E-03 0.4166440568 0.0170375520 35.2044
9 -154.1786326479 0.750E-03 0.4187303466 0.0170789498 38.6417
11 -154.1787700816 0.619E-03 0.4203457350 0.0170730157 39.7966
12 -154.1786578123 0.575E-03 0.4195807358 0.0170577071 41.1395
14 -154.1786492478 0.488E-03 0.4191959624 0.0170620820 43.1470
15 -154.1786079324 0.456E-03 0.4190781996 0.0170491013 47.0516
18 -154.1786627889 0.398E-03 0.4195098888 0.0170486702 48.2895
19 -154.1786958965 0.378E-03 0.4198708909 0.0170440548 51.0205
20 -154.1787310889 0.353E-03 0.4206656161 0.0170317451 54.3085
22 -154.1788304028 0.370E-03 0.4209373928 0.0170607818 57.4055
26 -154.1788580561 0.347E-03 0.4215557814 0.0170504570 58.7956
27 -154.1789938449 0.361E-03 0.4224250682 0.0170701821 62.8575
28 -154.1787772457 0.409E-03 0.4209316810 0.0170393713 64.7190
29 -154.1786421305 0.418E-03 0.4200978304 0.0170173348 67.3595
30 -154.1786255083 0.404E-03 0.4198784811 0.0170197254 69.3836
32 -154.1785423458 0.384E-03 0.4194985788 0.0170027111 70.3906
33 -154.1784482562 0.384E-03 0.4189038073 0.0169891507 72.5135
34 -154.1783374955 0.389E-03 0.4182464262 0.0169698975 74.5185
36 -154.1783429496 0.368E-03 0.4181465111 0.0169728850 76.0624
38 -154.1782530185 0.351E-03 0.4172194130 0.0169719335 77.8585
41 -154.1781560629 0.331E-03 0.4166220100 0.0169573511 82.4099
42 -154.1780897393 0.326E-03 0.4161848698 0.0169472251 84.0015
43 -154.1780550023 0.320E-03 0.4159487117 0.0169426276 86.2635
48 -154.1781408051 0.288E-03 0.4161382542 0.0169668641 89.0535
49 -154.1782087076 0.286E-03 0.4168253368 0.0169695438 91.4785
50 -154.1782294944 0.281E-03 0.4170420357 0.0169705793 93.9275
54 -154.1781742912 0.269E-03 0.4165336828 0.0169702255 95.8755
56 -154.1781425343 0.264E-03 0.4162846819 0.0169683815 97.3035
58 -154.1781530881 0.273E-03 0.4163119762 0.0169709993 99.1785
61 -154.1780891165 0.284E-03 0.4160775847 0.0169532294 101.8348
67 -154.1781078252 0.260E-03 0.4161344215 0.0169596710 105.6225
70 -154.1780204331 0.262E-03 0.4157310164 0.0169415249 107.2315
73 -154.1779554913 0.255E-03 0.4153711169 0.0169274271 108.5874
74 -154.1779200347 0.254E-03 0.4151361031 0.0169216854 111.9656
77 -154.1779928321 0.242E-03 0.4157438687 0.0169305345 113.9885
80 -154.1780187196 0.235E-03 0.4159381087 0.0169337781 115.4945
81 -154.1780586619 0.235E-03 0.4162791350 0.0169377985 117.1065
84 -154.1780825317 0.230E-03 0.4165009908 0.0169403863 118.9636
87 -154.1781007187 0.216E-03 0.4165854820 0.0169452042 123.0185
91 -154.1781322543 0.213E-03 0.4170146083 0.0169428641 125.7583
96 -154.1781512570 0.200E-03 0.4172781759 0.0169418708 128.6615
97 -154.1781710760 0.199E-03 0.4174498211 0.0169434570 129.7075
101 -154.1781736539 0.193E-03 0.4176749378 0.0169374539 131.1845
103 -154.1781440925 0.190E-03 0.4174688776 0.0169335394 132.3865
107 -154.1780351402 0.183E-03 0.4168148388 0.0169147735 133.6147
109 -154.1780876155 0.184E-03 0.4171367093 0.0169238434 134.6235
112 -154.1780913569 0.184E-03 0.4171489416 0.0169242839 136.2785
113 -154.1780718812 0.183E-03 0.4169933975 0.0169217799 139.0867
114 -154.1780848728 0.182E-03 0.4170893186 0.0169237800 140.6715
120 -154.1780356007 0.174E-03 0.4167490122 0.0169180488 142.2245
123 -154.1780754742 0.175E-03 0.4169099893 0.0169270905 144.6007
125 -154.1780973361 0.172E-03 0.4169996031 0.0169321268 147.4725
128 -154.1780839791 0.168E-03 0.4169775732 0.0169274663 149.4400
129 -154.1780839697 0.167E-03 0.4169799796 0.0169272723 150.4566
135 -154.1780649969 0.165E-03 0.4168075571 0.0169250780 152.3526
137 -154.1780779569 0.163E-03 0.4168640922 0.0169277715 153.9345
139 -154.1780523947 0.162E-03 0.4166688215 0.0169248468 156.2085
143 -154.1780326627 0.160E-03 0.4165224277 0.0169220411 157.6665
144 -154.1780448735 0.159E-03 0.4166469324 0.0169226236 159.9494
147 -154.1780217595 0.157E-03 0.4164930631 0.0169188287 161.0254
154 -154.1779748244 0.141E-03 0.4162856086 0.0169100594 163.0696
155 -154.1779789007 0.140E-03 0.4163506587 0.0169096024 167.2169
156 -154.1779788701 0.139E-03 0.4163384616 0.0169101403 168.5617
========== ================= =========== =============== =============== =================
n_d = 357258
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.091137 GB ] [ VIRT MEM : 9.459629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 444.061089 s ] [ CPU TIME: 30825.842892 s ] <<<<< ..
* Number of generators 352644
.. >>>>> [ RES MEM : 3.091137 GB ] [ VIRT MEM : 9.459629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 444.062171 s ] [ CPU TIME: 30825.921251 s ] <<<<< ..
* Number of selectors 352644
* 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 0.8639775593523474
Summary at N_det = 357258
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.09795775
# PT2 -0.08001999 0.00013759
# rPT2 -0.07868939 0.00013530
#
# E+PT2 -154.17797774 0.00013759
# E+rPT2 -154.17664714 0.00013530
# ============ =============================
N_det = 357258
N_states = 1
N_sop = 40644
* State 1
< S^2 > = 9.390875280317809E-011
E = -154.097957753692
Variance = 0.416342840003901
PT norm = 0.130036572610096
PT2 = -8.001998645092159E-002
rPT2 = -7.868938744993197E-002
E+PT2 = -154.177977740143 +/- 1.375882559658133E-004
E+rPT2 = -154.176647141142 +/- 1.353003925949753E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.625353246121
Vee = 148.691601203390
Vecp = 0.000000000000000E+000
T = 153.967448128301
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0824 -154.38750812
-0.0854 -154.39140877
-0.0979 -154.26241529
-0.1347 -154.20225094
-0.1890 -154.18737596
-0.2465 -154.18173083
-0.3004 -154.17824238
=========== ===================
* Number of unique beta determinants 99132
* Number of unique alpha determinants 99132
.. >>>>> [ RES MEM : 3.342094 GB ] [ VIRT MEM : 9.669971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 451.080474 s ] [ CPU TIME: 31323.637195 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 714544
* Number of threads for diagonalization 72
* Memory(Gb) 1.240606535226107
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0979577910 0.000000 0.264E-02
2 -154.1072435504 0.000000 0.570E-03
3 -154.1076893355 0.000001 0.134E-03
4 -154.1081085438 0.000001 0.149E-03
5 -154.1085032715 0.000000 0.717E-04
6 -154.1087902240 0.000001 0.388E-04
7 -154.1088737546 0.000000 0.490E-05
8 -154.1088840284 0.000000 0.729E-06
9 -154.1088855010 0.000000 0.787E-07
10 -154.1088856611 0.000000 0.616E-08
11 -154.1088856741 0.000000 0.458E-09
12 -154.1088856751 0.000000 0.385E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.070164 GB ] [ VIRT MEM : 10.462269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.186485 s ] [ CPU TIME: 36900.508358 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.335606 GB ] [ VIRT MEM : 9.662453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.266750 s ] [ CPU TIME: 36904.982875 s ] <<<<< ..
* Energy of state 1 -154.1088856750744
* S^2 of state 1 0.3473159189341293E-10
* Saved determinants 714544
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.337456 GB ] [ VIRT MEM : 9.660580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 543.899542 s ] [ CPU TIME: 37057.981642 s ] <<<<< ..
* Number of generators 703882
.. >>>>> [ RES MEM : 3.337456 GB ] [ VIRT MEM : 9.660580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 543.901400 s ] [ CPU TIME: 37058.114597 s ] <<<<< ..
* Number of selectors 703882
* Number of comb teeth 100
* pt2_n_tasks_max 71
* PT2 Energy denominator -154.1088856750744
.. >>>>> [ RES MEM : 3.432308 GB ] [ VIRT MEM : 9.756046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 544.485315 s ] [ CPU TIME: 37099.470175 s ] <<<<< ..
* Number of generators 703882
.. >>>>> [ RES MEM : 3.432308 GB ] [ VIRT MEM : 9.756046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 544.488983 s ] [ CPU TIME: 37099.730705 s ] <<<<< ..
* Number of selectors 703882
* Number of comb teeth 100
* pt2_n_tasks_max 71
* Number of tasks 902178
* Number of fragmented tasks 19247
* Number of threads for PT2 72
* Memory (Gb) 7.744573586210609
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1832398233 0.625E-03 0.3972527241 0.0151619748 45.7160
4 -154.1837488194 0.700E-03 0.4009232290 0.0152288427 52.0775
6 -154.1841004069 0.107E-02 0.4036464890 0.0152738343 61.2829
7 -154.1839431125 0.912E-03 0.4041889226 0.0151984220 67.4869
9 -154.1833581642 0.836E-03 0.4006441081 0.0150974290 71.2310
10 -154.1830314615 0.817E-03 0.3982499090 0.0150511556 76.1309
12 -154.1828560594 0.684E-03 0.3975703131 0.0149985633 85.2150
14 -154.1827161119 0.588E-03 0.3960624015 0.0149942875 89.4879
15 -154.1828003239 0.553E-03 0.3963222120 0.0150198086 94.8819
17 -154.1827211680 0.506E-03 0.3959369141 0.0150067627 98.1334
18 -154.1827780660 0.480E-03 0.3964826747 0.0150105815 101.5086
19 -154.1827916801 0.454E-03 0.3968199471 0.0150090501 107.0504
22 -154.1827265651 0.411E-03 0.3967969527 0.0149867567 109.8617
23 -154.1826446623 0.402E-03 0.3960965279 0.0149805529 113.1216
24 -154.1826108228 0.386E-03 0.3956790308 0.0149820808 115.3852
27 -154.1823986338 0.400E-03 0.3944851796 0.0149427907 124.1769
28 -154.1823564458 0.371E-03 0.3941492926 0.0149370992 127.8629
29 -154.1823178044 0.360E-03 0.3939252936 0.0149286022 134.3899
32 -154.1822692486 0.329E-03 0.3934236319 0.0149256453 136.1095
33 -154.1822805481 0.319E-03 0.3933658822 0.0149308498 144.0059
34 -154.1822276577 0.306E-03 0.3932272219 0.0149160254 147.2229
37 -154.1822063812 0.283E-03 0.3928811262 0.0149170186 150.4613
39 -154.1822748022 0.273E-03 0.3934636447 0.0149231626 153.1019
40 -154.1822211810 0.272E-03 0.3933323483 0.0149077287 156.2159
41 -154.1822389125 0.263E-03 0.3935636937 0.0149049030 159.9955
42 -154.1821602898 0.268E-03 0.3930969829 0.0148914314 165.5419
43 -154.1822068571 0.266E-03 0.3932113938 0.0149048302 170.3119
45 -154.1821638732 0.261E-03 0.3931315763 0.0148920140 173.3138
47 -154.1821413401 0.273E-03 0.3929382015 0.0148905102 177.8769
51 -154.1821859817 0.254E-03 0.3930696865 0.0149018723 181.5529
52 -154.1820991414 0.264E-03 0.3924610533 0.0148892298 184.0629
54 -154.1821974266 0.271E-03 0.3928939062 0.0149117389 189.1299
55 -154.1821887410 0.266E-03 0.3928708355 0.0149096766 195.4709
61 -154.1822550204 0.243E-03 0.3930979900 0.0149252523 200.9269
68 -154.1822461990 0.220E-03 0.3929539542 0.0149273772 203.1859
69 -154.1822218493 0.218E-03 0.3928115905 0.0149231537 209.1519
73 -154.1822461683 0.209E-03 0.3928064944 0.0149309346 210.1929
74 -154.1822288987 0.207E-03 0.3926547987 0.0149294233 213.2749
76 -154.1822034200 0.189E-03 0.3923053829 0.0149310748 214.9309
77 -154.1822130520 0.187E-03 0.3923104045 0.0149346638 218.5629
78 -154.1822633295 0.192E-03 0.3925720555 0.0149451092 220.2232
80 -154.1822317733 0.188E-03 0.3924578621 0.0149374869 231.1889
86 -154.1823176440 0.180E-03 0.3931270891 0.0149476990 233.8742
87 -154.1823356972 0.179E-03 0.3932598400 0.0149506809 238.6069
92 -154.1823110186 0.170E-03 0.3932301963 0.0149425680 243.2355
95 -154.1823285411 0.168E-03 0.3933788534 0.0149439798 245.7249
96 -154.1823447715 0.167E-03 0.3934184890 0.0149483081 249.5911
100 -154.1823812017 0.166E-03 0.3935525010 0.0149562186 251.7822
103 -154.1823661161 0.164E-03 0.3935576536 0.0149500322 253.6101
104 -154.1823846753 0.164E-03 0.3937046165 0.0149522825 263.3380
105 -154.1823965957 0.163E-03 0.3937553417 0.0149552231 264.6199
113 -154.1824591262 0.162E-03 0.3942761009 0.0149600139 268.7969
114 -154.1824470359 0.161E-03 0.3941837428 0.0149584665 269.9419
117 -154.1825250336 0.155E-03 0.3946976679 0.0149712389 273.7759
120 -154.1825406903 0.153E-03 0.3947381194 0.0149748351 276.5939
123 -154.1825472079 0.150E-03 0.3947802490 0.0149765103 282.3964
126 -154.1825868305 0.148E-03 0.3950504128 0.0149817658 284.8749
128 -154.1825880706 0.146E-03 0.3949915309 0.0149843156 291.6679
129 -154.1825765491 0.145E-03 0.3949327751 0.0149823213 294.8059
137 -154.1826443688 0.140E-03 0.3953748209 0.0149935619 300.0426
143 -154.1826341086 0.134E-03 0.3952557136 0.0149925385 302.8538
147 -154.1826387259 0.130E-03 0.3953051569 0.0149926988 304.7197
148 -154.1826314407 0.129E-03 0.3952813668 0.0149909921 307.0830
151 -154.1825729388 0.131E-03 0.3948684370 0.0149828273 309.9346
========== ================= =========== =============== =============== =================
n_d = 714544
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.327625 GB ] [ VIRT MEM : 9.758392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 859.310712 s ] [ CPU TIME: 59314.979666 s ] <<<<< ..
* Number of generators 703882
.. >>>>> [ RES MEM : 3.327625 GB ] [ VIRT MEM : 9.758392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 859.312584 s ] [ CPU TIME: 59315.114300 s ] <<<<< ..
* Number of selectors 703882
* 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 0.8755453267500050
Summary at N_det = 714544
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.10888568
# PT2 -0.07368726 0.00013131
# rPT2 -0.07259952 0.00012937
#
# E+PT2 -154.18257294 0.00013131
# E+rPT2 -154.18148519 0.00012937
# ============ =============================
N_det = 714544
N_states = 1
N_sop = 61491
* State 1
< S^2 > = 3.473159189341293E-011
E = -154.108885675074
Variance = 0.394868436976371
PT norm = 0.122404359890892
PT2 = -7.368726368795668E-002
rPT2 = -7.259951765144804E-002
E+PT2 = -154.182572938762 +/- 1.313066225650046E-004
E+rPT2 = -154.181485192726 +/- 1.293683193750903E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.696574262491
Vee = 148.725730751627
Vecp = 0.000000000000000E+000
T = 153.993611675053
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0787 -154.23916134
-0.0824 -154.28743643
-0.0854 -154.31407933
-0.0979 -154.26933786
-0.1347 -154.21205010
-0.1890 -154.19418409
-0.2465 -154.18728997
=========== ===================
* Number of unique beta determinants 177876
* Number of unique alpha determinants 177876
.. >>>>> [ RES MEM : 3.542648 GB ] [ VIRT MEM : 10.164845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 878.862267 s ] [ CPU TIME: 60690.944868 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1429149
* Number of threads for diagonalization 72
* Memory(Gb) 2.420940075069666
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1088856968 0.000000 0.180E-02
2 -154.1156133549 0.000000 0.351E-03
3 -154.1158862220 0.000000 0.599E-04
4 -154.1160324057 0.000001 0.253E-04
5 -154.1160931555 0.000001 0.699E-05
6 -154.1161229317 0.000000 0.550E-05
7 -154.1161491848 0.000000 0.309E-05
8 -154.1161560169 0.000000 0.582E-06
9 -154.1161571299 0.000000 0.700E-07
10 -154.1161572899 0.000000 0.964E-08
11 -154.1161573091 0.000000 0.966E-09
12 -154.1161573111 0.000000 0.892E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.344181 GB ] [ VIRT MEM : 11.088932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1117.258102 s ] [ CPU TIME: 76521.328260 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.874828 GB ] [ VIRT MEM : 9.490776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1117.449914 s ] [ CPU TIME: 76528.692758 s ] <<<<< ..
* Energy of state 1 -154.1161573110690
* S^2 of state 1 0.4776416095437165E-10
* Saved determinants 1429149
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.881691 GB ] [ VIRT MEM : 9.496105 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1134.228156 s ] [ CPU TIME: 76788.996645 s ] <<<<< ..
* Number of generators 1404300
.. >>>>> [ RES MEM : 2.881691 GB ] [ VIRT MEM : 9.496105 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1134.231569 s ] [ CPU TIME: 76789.238114 s ] <<<<< ..
* Number of selectors 1404300
* Number of comb teeth 100
* pt2_n_tasks_max 141
* PT2 Energy denominator -154.1161573110690
.. >>>>> [ RES MEM : 3.025311 GB ] [ VIRT MEM : 9.640366 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1135.122580 s ] [ CPU TIME: 76850.883895 s ] <<<<< ..
* Number of generators 1404300
.. >>>>> [ RES MEM : 3.025311 GB ] [ VIRT MEM : 9.640366 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1135.125939 s ] [ CPU TIME: 76851.123548 s ] <<<<< ..
* Number of selectors 1404300
* Number of comb teeth 100
* pt2_n_tasks_max 141
* Number of tasks 1756770
* Number of fragmented tasks 21454
* Number of threads for PT2 72
* Memory (Gb) 9.313156757503748
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1865825591 0.145E-02 0.3899465821 0.0137736333 97.3326
4 -154.1860952993 0.104E-02 0.3879831669 0.0136740451 133.2356
6 -154.1847125851 0.112E-02 0.3786481474 0.0134716529 145.1476
7 -154.1845216116 0.885E-03 0.3767353697 0.0134632968 159.1447
8 -154.1841565397 0.851E-03 0.3738693007 0.0134040041 172.4596
9 -154.1845088862 0.837E-03 0.3760515895 0.0134673252 181.8196
11 -154.1842738028 0.707E-03 0.3734770605 0.0134571345 185.1306
12 -154.1846709780 0.774E-03 0.3763341145 0.0135137769 188.6136
13 -154.1848140668 0.726E-03 0.3773606531 0.0135323281 205.6207
15 -154.1848327111 0.624E-03 0.3777160763 0.0135271051 215.0986
17 -154.1848484981 0.583E-03 0.3778388421 0.0135307579 227.2336
18 -154.1847194610 0.565E-03 0.3771252231 0.0135069677 230.6413
19 -154.1846651395 0.537E-03 0.3768391824 0.0134959065 244.3510
20 -154.1846021762 0.513E-03 0.3762898330 0.0134905609 253.4616
22 -154.1846159190 0.466E-03 0.3764052596 0.0134896779 258.5465
23 -154.1846235696 0.431E-03 0.3762778825 0.0134938274 262.2596
24 -154.1846180629 0.412E-03 0.3762560969 0.0134921027 272.9936
25 -154.1844942151 0.414E-03 0.3756669091 0.0134637760 278.9040
27 -154.1845855114 0.389E-03 0.3760269375 0.0134869733 285.9246
28 -154.1845348146 0.378E-03 0.3758638195 0.0134738676 286.9926
29 -154.1846100766 0.359E-03 0.3761430327 0.0134943392 305.5116
30 -154.1846015597 0.347E-03 0.3760808212 0.0134965520 316.0686
31 -154.1845683094 0.337E-03 0.3757652242 0.0134957657 342.0837
35 -154.1844662823 0.309E-03 0.3756016560 0.0134657542 356.1655
36 -154.1843936282 0.309E-03 0.3753443062 0.0134489312 360.3466
37 -154.1845153154 0.325E-03 0.3760364903 0.0134704399 361.7548
39 -154.1844289465 0.329E-03 0.3752868417 0.0134631861 363.9946
40 -154.1845381162 0.339E-03 0.3760211811 0.0134799199 369.1196
41 -154.1844799344 0.326E-03 0.3755422083 0.0134727830 376.5186
42 -154.1844628815 0.319E-03 0.3754711826 0.0134683284 385.6909
43 -154.1843666935 0.326E-03 0.3748182912 0.0134541229 395.4086
45 -154.1844043557 0.314E-03 0.3750351019 0.0134606290 399.7329
47 -154.1844013359 0.293E-03 0.3748852527 0.0134646612 413.3356
48 -154.1844376904 0.290E-03 0.3751406537 0.0134710338 414.4836
51 -154.1844061865 0.274E-03 0.3746960538 0.0134741122 424.0316
52 -154.1843356074 0.278E-03 0.3742366667 0.0134622239 425.6706
53 -154.1843208768 0.273E-03 0.3743328439 0.0134555573 434.9695
54 -154.1842736581 0.272E-03 0.3738882885 0.0134531045 441.6306
56 -154.1841704144 0.248E-03 0.3732703290 0.0134368055 446.6203
58 -154.1842266776 0.244E-03 0.3736343870 0.0134459755 452.2363
63 -154.1842801738 0.244E-03 0.3739323944 0.0134553069 474.5596
68 -154.1842601172 0.237E-03 0.3735678227 0.0134596014 477.4357
69 -154.1842599519 0.234E-03 0.3735810564 0.0134587550 485.3536
74 -154.1842817370 0.220E-03 0.3738360576 0.0134568266 503.3020
77 -154.1842404670 0.214E-03 0.3736367720 0.0134482971 510.3376
78 -154.1842951789 0.218E-03 0.3739205991 0.0134594198 524.1257
82 -154.1842633787 0.204E-03 0.3737986109 0.0134500796 534.6103
84 -154.1843110415 0.204E-03 0.3739895247 0.0134607741 537.3096
86 -154.1843054976 0.199E-03 0.3740246911 0.0134582333 546.2019
89 -154.1843546498 0.199E-03 0.3743526393 0.0134653227 551.3795
91 -154.1843635443 0.198E-03 0.3744428566 0.0134657114 557.2336
93 -154.1843230015 0.186E-03 0.3742787057 0.0134547688 559.0346
96 -154.1843004466 0.183E-03 0.3741571268 0.0134500080 567.2226
97 -154.1843201511 0.183E-03 0.3742448508 0.0134544803 581.9128
104 -154.1842264440 0.181E-03 0.3734972044 0.0134430911 601.8246
105 -154.1842384031 0.180E-03 0.3736277489 0.0134439958 602.8666
111 -154.1841644702 0.172E-03 0.3731646319 0.0134314064 615.2226
113 -154.1841450377 0.170E-03 0.3730682844 0.0134275614 630.6566
120 -154.1840840825 0.170E-03 0.3727947231 0.0134145314 634.7166
122 -154.1840986288 0.167E-03 0.3729119652 0.0134160223 635.9821
123 -154.1841168138 0.167E-03 0.3729893469 0.0134200278 659.0196
124 -154.1841180338 0.165E-03 0.3729581147 0.0134212293 666.8757
132 -154.1841517440 0.154E-03 0.3732255719 0.0134244973 668.6916
136 -154.1841657653 0.153E-03 0.3732988062 0.0134274658 678.3034
137 -154.1841592890 0.152E-03 0.3732354579 0.0134269555 679.4667
138 -154.1841464894 0.151E-03 0.3731506206 0.0134250188 685.8127
142 -154.1841444008 0.148E-03 0.3732096905 0.0134227689 698.1596
143 -154.1841496056 0.147E-03 0.3732503462 0.0134233926 704.0236
147 -154.1840919748 0.148E-03 0.3729226276 0.0134126661 714.7776
149 -154.1840785914 0.147E-03 0.3728720298 0.0134095911 717.6617
154 -154.1840771440 0.139E-03 0.3728974766 0.0134083250 735.5505
159 -154.1840818027 0.136E-03 0.3728362722 0.0134120121 743.3489
160 -154.1840877661 0.135E-03 0.3729036034 0.0134121706 746.1326
161 -154.1841078606 0.136E-03 0.3730382869 0.0134152344 752.2256
165 -154.1841504287 0.138E-03 0.3732364579 0.0134258306 760.3276
168 -154.1841235054 0.137E-03 0.3730640123 0.0134213819 761.9256
170 -154.1841000575 0.137E-03 0.3729485615 0.0134166582 774.1805
175 -154.1841286359 0.131E-03 0.3730915629 0.0134226293 777.2085
176 -154.1841371521 0.130E-03 0.3730998520 0.0134253642 779.7835
177 -154.1841329882 0.129E-03 0.3730797452 0.0134242487 787.2586
181 -154.1841644795 0.126E-03 0.3732576631 0.0134301470 795.6950
========== ================= =========== =============== =============== =================
n_d = 1429149
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.157150 GB ] [ VIRT MEM : 10.820366 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1936.760591 s ] [ CPU TIME: 133502.393416 s ] <<<<< ..
* Number of generators 1404300
.. >>>>> [ RES MEM : 4.157150 GB ] [ VIRT MEM : 10.820366 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1936.764011 s ] [ CPU TIME: 133502.640351 s ] <<<<< ..
* Number of selectors 1404300
* 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 0.8853415996836549
Summary at N_det = 1429149
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.11615731
# PT2 -0.06798721 0.00012425
# rPT2 -0.06708660 0.00012260
#
# E+PT2 -154.18414452 0.00012425
# E+rPT2 -154.18324391 0.00012260
# ============ =============================
N_det = 1429149
N_states = 1
N_sop = 91478
* State 1
< S^2 > = 4.776416095437165E-011
E = -154.116157311069
Variance = 0.373200991250671
PT norm = 0.115864563314233
PT2 = -6.798721230075930E-002
rPT2 = -6.708660170660202E-002
E+PT2 = -154.184144523370 +/- 1.242483057004911E-004
E+rPT2 = -154.183243912776 +/- 1.226024176484124E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.783431576857
Vee = 148.774296062179
Vecp = 0.000000000000000E+000
T = 154.024632042872
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0726 -154.20464575
-0.0787 -154.22213046
-0.0824 -154.25315198
-0.0854 -154.27518397
-0.0979 -154.26144214
-0.1347 -154.21704818
-0.1890 -154.19862941
=========== ===================
* Number of unique beta determinants 330829
* Number of unique alpha determinants 330829
.. >>>>> [ RES MEM : 3.775665 GB ] [ VIRT MEM : 10.660408 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1993.613082 s ] [ CPU TIME: 137475.741270 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2858314
* Number of threads for diagonalization 72
* Memory(Gb) 4.768150381743908
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1161573187 0.000000 0.109E-02
2 -154.1204408041 0.000000 0.120E-03
3 -154.1205406657 0.000000 0.161E-04
4 -154.1205769569 0.000000 0.427E-05
5 -154.1205868106 0.000000 0.657E-06
6 -154.1205894462 0.000000 0.568E-06
7 -154.1205914679 0.000000 0.262E-06
8 -154.1205923410 0.000000 0.643E-07
9 -154.1205924782 0.000000 0.113E-07
10 -154.1205925057 0.000000 0.245E-08
11 -154.1205925111 0.000000 0.352E-09
12 -154.1205925118 0.000000 0.407E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.946140 GB ] [ VIRT MEM : 14.074375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2676.286658 s ] [ CPU TIME: 183318.756626 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.007385 GB ] [ VIRT MEM : 10.879539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2676.620500 s ] [ CPU TIME: 183325.619127 s ] <<<<< ..
* Energy of state 1 -154.1205925118419
* S^2 of state 1 0.5784146906611233E-11
* Saved determinants 2858314
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.456753 GB ] [ VIRT MEM : 10.022411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2709.488011 s ] [ CPU TIME: 183767.114889 s ] <<<<< ..
* Number of generators 2797344
.. >>>>> [ RES MEM : 3.456753 GB ] [ VIRT MEM : 10.022411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2709.494642 s ] [ CPU TIME: 183767.591772 s ] <<<<< ..
* Number of selectors 2797344
* Number of comb teeth 100
* pt2_n_tasks_max 280
* PT2 Energy denominator -154.1205925118419
.. >>>>> [ RES MEM : 3.928623 GB ] [ VIRT MEM : 10.497524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2711.272759 s ] [ CPU TIME: 183869.137476 s ] <<<<< ..
* Number of generators 2797344
.. >>>>> [ RES MEM : 3.928623 GB ] [ VIRT MEM : 10.497524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2711.279302 s ] [ CPU TIME: 183869.608092 s ] <<<<< ..
* Number of selectors 2797344
* Number of comb teeth 100
* pt2_n_tasks_max 280
* Number of tasks 3418584
* Number of fragmented tasks 22584
* Number of threads for PT2 72
* Memory (Gb) 9.462477337121964
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1841776272 0.854E-03 0.3524736383 0.0123782862 277.7526
5 -154.1842858508 0.518E-03 0.3539799522 0.0123640929 287.8900
6 -154.1844825347 0.466E-03 0.3550845152 0.0124053214 338.5826
7 -154.1846737111 0.438E-03 0.3563615354 0.0124319291 364.4796
8 -154.1845054763 0.431E-03 0.3557002982 0.0123959810 384.5499
9 -154.1844030797 0.393E-03 0.3542889581 0.0124105201 429.4496
11 -154.1846849287 0.438E-03 0.3559002946 0.0124716451 470.1266
13 -154.1848534260 0.393E-03 0.3574076576 0.0124822777 484.6246
14 -154.1847102995 0.392E-03 0.3561404072 0.0124683512 509.2536
15 -154.1848463849 0.389E-03 0.3568344322 0.0124976143 522.9826
17 -154.1847030765 0.356E-03 0.3560106014 0.0124742596 559.5836
18 -154.1847792409 0.344E-03 0.3565408655 0.0124852855 568.7796
19 -154.1847604541 0.325E-03 0.3565480054 0.0124775384 624.6706
20 -154.1847404564 0.309E-03 0.3561927475 0.0124788488 657.1887
24 -154.1845025215 0.312E-03 0.3550381140 0.0124310159 659.0076
25 -154.1845341221 0.301E-03 0.3554949397 0.0124296378 674.8757
27 -154.1846282977 0.287E-03 0.3561320525 0.0124430082 723.9328
29 -154.1848286261 0.289E-03 0.3574713522 0.0124720420 728.5636
30 -154.1848357190 0.279E-03 0.3576303774 0.0124704769 820.7040
31 -154.1847637759 0.280E-03 0.3573845532 0.0124510563 825.4888
34 -154.1848629119 0.293E-03 0.3581776316 0.0124597477 843.5898
35 -154.1849514424 0.298E-03 0.3587337446 0.0124749091 871.9536
36 -154.1850195294 0.297E-03 0.3591140985 0.0124892093 880.1189
39 -154.1852003646 0.297E-03 0.3603219721 0.0125156821 891.4466
42 -154.1851138427 0.281E-03 0.3597056124 0.0125026848 943.7316
43 -154.1850590011 0.280E-03 0.3592988858 0.0124971522 956.8457
45 -154.1849094937 0.289E-03 0.3584043574 0.0124699854 969.2021
46 -154.1848270636 0.294E-03 0.3580287867 0.0124516895 986.3336
47 -154.1848651896 0.292E-03 0.3582028907 0.0124607881 1034.1990
51 -154.1849854109 0.278E-03 0.3587957382 0.0124841805 1052.3306
54 -154.1849499835 0.264E-03 0.3584873059 0.0124816572 1067.5926
58 -154.1850784379 0.240E-03 0.3592454852 0.0125053241 1079.0497
61 -154.1850778713 0.230E-03 0.3590579991 0.0125109856 1107.2587
63 -154.1851767568 0.237E-03 0.3596420009 0.0125289874 1149.0026
68 -154.1851363547 0.229E-03 0.3594075381 0.0125209586 1176.2026
71 -154.1851260891 0.233E-03 0.3593861999 0.0125180146 1211.6826
77 -154.1852216090 0.212E-03 0.3599627319 0.0125345384 1236.7083
78 -154.1852152438 0.209E-03 0.3600071417 0.0125315919 1261.3847
82 -154.1852033605 0.203E-03 0.3597745471 0.0125338298 1286.2877
84 -154.1852299189 0.200E-03 0.3598706919 0.0125403657 1360.5171
87 -154.1852879166 0.196E-03 0.3601751649 0.0125518840 1363.5612
95 -154.1852757477 0.189E-03 0.3602932732 0.0125430028 1390.1362
97 -154.1852785132 0.186E-03 0.3603541058 0.0125419337 1402.8700
103 -154.1852162347 0.182E-03 0.3598306578 0.0125355700 1438.7964
104 -154.1852300229 0.181E-03 0.3599572694 0.0125371334 1465.7967
113 -154.1851908377 0.166E-03 0.3598222773 0.0125270491 1511.6397
118 -154.1852253554 0.169E-03 0.3601507194 0.0125290399 1524.8697
123 -154.1852051940 0.163E-03 0.3600437112 0.0125246973 1541.4348
124 -154.1852008553 0.162E-03 0.3600418909 0.0125233878 1595.3071
126 -154.1852033553 0.162E-03 0.3600157003 0.0125251027 1633.2797
136 -154.1852359626 0.149E-03 0.3603362385 0.0125272738 1652.9788
141 -154.1851829954 0.145E-03 0.3599748350 0.0125196219 1689.3383
145 -154.1851632597 0.142E-03 0.3597912078 0.0125178846 1705.4227
146 -154.1851664256 0.141E-03 0.3597633287 0.0125196075 1712.8073
147 -154.1851698655 0.140E-03 0.3597993766 0.0125197117 1729.1037
152 -154.1851591017 0.134E-03 0.3596070397 0.0125212325 1747.2733
155 -154.1851711315 0.132E-03 0.3596911819 0.0125232472 1764.4848
157 -154.1851935964 0.132E-03 0.3598011946 0.0125277837 1776.6768
163 -154.1852281326 0.128E-03 0.3599703389 0.0125345632 1777.7079
164 -154.1852284125 0.128E-03 0.3599568934 0.0125349845 1789.8501
165 -154.1852323369 0.127E-03 0.3600102655 0.0125347101 1826.8307
167 -154.1852337866 0.126E-03 0.3599602376 0.0125365033 1830.5587
169 -154.1852156673 0.125E-03 0.3598995264 0.0125317793 1832.5860
170 -154.1852219689 0.123E-03 0.3600025079 0.0125309211 1835.2194
171 -154.1852097493 0.123E-03 0.3599348005 0.0125289394 1841.2311
172 -154.1852236159 0.123E-03 0.3599866520 0.0125320918 1851.7338
177 -154.1851984872 0.124E-03 0.3598002436 0.0125287687 1861.1048
179 -154.1852072474 0.123E-03 0.3598671245 0.0125301693 1865.9509
========== ================= =========== =============== =============== =================
n_d = 2858314
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.563011 GB ] [ VIRT MEM : 11.916409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4588.949022 s ] [ CPU TIME: 316070.485026 s ] <<<<< ..
* Number of generators 2797344
.. >>>>> [ RES MEM : 5.563011 GB ] [ VIRT MEM : 11.916409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4588.955594 s ] [ CPU TIME: 316070.950336 s ] <<<<< ..
* Number of selectors 2797344
* Number of comb teeth 100
* pt2_n_tasks_max 280
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8911072612528433
Summary at N_det = 2858314
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.12059251
# PT2 -0.06464308 0.00012161
# rPT2 -0.06384286 0.00012011
#
# E+PT2 -154.18523559 0.00012161
# E+rPT2 -154.18443537 0.00012011
# ============ =============================
N_det = 2858314
N_states = 1
N_sop = 139212
* State 1
< S^2 > = 5.784146906611233E-012
E = -154.120592511842
Variance = 0.360061847075779
PT norm = 0.111956691197110
PT2 = -6.464308081830893E-002
rPT2 = -6.384285527253349E-002
E+PT2 = -154.185235592660 +/- 1.216125838608677E-004
E+rPT2 = -154.184435367114 +/- 1.201071250389599E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.825566038603
Vee = 148.793346316042
Vecp = 0.000000000000000E+000
T = 154.043281049981
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0671 -154.20788536
-0.0726 -154.20578245
-0.0787 -154.21758345
-0.0824 -154.24114371
-0.0854 -154.25934105
-0.0979 -154.25467080
-0.1347 -154.21959890
=========== ===================
* Number of unique beta determinants 624374
* Number of unique alpha determinants 624374
.. >>>>> [ RES MEM : 4.941643 GB ] [ VIRT MEM : 12.454479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4768.059807 s ] [ CPU TIME: 328476.695611 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5716669
* Number of threads for diagonalization 72
* Memory(Gb) 9.426087837666273
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1205925119 0.000000 0.584E-03
2 -154.1230668233 0.000000 0.320E-04
3 -154.1230960840 0.000000 0.357E-05
4 -154.1231020909 0.000000 0.363E-06
5 -154.1231029784 0.000000 0.831E-07
6 -154.1231031029 0.000000 0.988E-08
7 -154.1231031292 0.000000 0.300E-08
8 -154.1231031363 0.000000 0.523E-09
9 -154.1231031373 0.000000 0.788E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.312576 GB ] [ VIRT MEM : 19.086422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6369.647980 s ] [ CPU TIME: 437603.126464 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.031101 GB ] [ VIRT MEM : 12.526836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6370.214727 s ] [ CPU TIME: 437610.072978 s ] <<<<< ..
* Energy of state 1 -154.1231031373391
* S^2 of state 1 0.2206200001875706E-09
* Saved determinants 5716669
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.051479 GB ] [ VIRT MEM : 12.564762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6436.032622 s ] [ CPU TIME: 438437.264358 s ] <<<<< ..
* Number of generators 5573189
.. >>>>> [ RES MEM : 5.051479 GB ] [ VIRT MEM : 12.564762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6436.045422 s ] [ CPU TIME: 438438.171502 s ] <<<<< ..
* Number of selectors 5573189
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1231031373391
.. >>>>> [ RES MEM : 6.018570 GB ] [ VIRT MEM : 13.535976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6440.575913 s ] [ CPU TIME: 438675.968652 s ] <<<<< ..
* Number of generators 5573189
.. >>>>> [ RES MEM : 6.018570 GB ] [ VIRT MEM : 13.535976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6440.588050 s ] [ CPU TIME: 438675.980706 s ] <<<<< ..
* Number of selectors 5573189
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 6384466
* Number of fragmented tasks 23029
* Number of threads for PT2 72
* Memory (Gb) 9.754443913809956
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1860363638 0.176E-02 0.3557531821 0.0120491145 419.0033
4 -154.1850258795 0.160E-02 0.3504656462 0.0118366634 548.2161
6 -154.1853784692 0.100E-02 0.3515969266 0.0119307601 683.0370
7 -154.1848123322 0.100E-02 0.3484248151 0.0118280784 697.9970
8 -154.1851107101 0.915E-03 0.3508502172 0.0118604479 757.4799
9 -154.1851109032 0.774E-03 0.3496474376 0.0118979541 834.9080
10 -154.1850226805 0.695E-03 0.3484934068 0.0119021154 845.4450
11 -154.1846443630 0.738E-03 0.3465889382 0.0118223709 882.6381
12 -154.1848075194 0.768E-03 0.3476017355 0.0118487382 951.1670
13 -154.1848370408 0.705E-03 0.3473296165 0.0118626736 1027.1680
15 -154.1848819851 0.635E-03 0.3478877790 0.0118658942 1103.9649
18 -154.1851642001 0.539E-03 0.3498410808 0.0119091903 1155.1790
19 -154.1852179534 0.512E-03 0.3503591671 0.0119133379 1195.2280
20 -154.1852232369 0.485E-03 0.3506567997 0.0119047607 1252.1141
22 -154.1853377763 0.461E-03 0.3518169578 0.0119040486 1271.0159
23 -154.1853664408 0.441E-03 0.3519703459 0.0119079135 1284.8682
24 -154.1852531443 0.437E-03 0.3513315130 0.0118871712 1353.6074
25 -154.1854400594 0.460E-03 0.3528667926 0.0119053893 1394.9969
27 -154.1855672569 0.434E-03 0.3531926056 0.0119426323 1452.1940
28 -154.1856620712 0.429E-03 0.3537176545 0.0119612053 1491.5565
29 -154.1857063155 0.395E-03 0.3537662141 0.0119746655 1550.2782
30 -154.1856091784 0.394E-03 0.3530839493 0.0119596725 1583.7340
31 -154.1856392434 0.382E-03 0.3533024140 0.0119635041 1597.8689
32 -154.1857373154 0.383E-03 0.3540235277 0.0119785846 1674.1969
34 -154.1857538370 0.388E-03 0.3535986129 0.0119954984 1767.5039
35 -154.1858615254 0.393E-03 0.3542003946 0.0120131963 1768.5718
36 -154.1857936478 0.388E-03 0.3537103752 0.0120035389 1784.7071
37 -154.1858131707 0.378E-03 0.3538502397 0.0120066776 1795.3751
39 -154.1857704595 0.366E-03 0.3533695139 0.0120068644 1813.9890
41 -154.1856214895 0.350E-03 0.3522228329 0.0119886619 1904.3178
42 -154.1856408798 0.343E-03 0.3523380776 0.0119933337 1922.7252
43 -154.1856257990 0.335E-03 0.3523837227 0.0119872695 1983.1360
46 -154.1856388783 0.313E-03 0.3521582138 0.0119981551 2014.7270
47 -154.1855628714 0.312E-03 0.3515556801 0.0119899421 2062.8447
48 -154.1855231465 0.308E-03 0.3512132052 0.0119856739 2085.8850
49 -154.1855256384 0.301E-03 0.3511994656 0.0119863782 2090.1084
50 -154.1855667988 0.298E-03 0.3513704233 0.0119940967 2133.0210
51 -154.1855437083 0.293E-03 0.3513133766 0.0119887855 2173.4180
52 -154.1855882364 0.291E-03 0.3515572961 0.0119975879 2183.8381
54 -154.1855964805 0.280E-03 0.3514899477 0.0120022002 2232.1771
56 -154.1856133591 0.263E-03 0.3516866117 0.0119999393 2252.6619
58 -154.1855240341 0.262E-03 0.3512126189 0.0119823428 2261.1121
60 -154.1854960989 0.256E-03 0.3509492570 0.0119799339 2317.0951
62 -154.1855674614 0.253E-03 0.3513049626 0.0119944629 2341.1623
63 -154.1855997774 0.252E-03 0.3514593714 0.0120018363 2343.8234
65 -154.1855551825 0.247E-03 0.3512535664 0.0119934208 2372.6929
67 -154.1855351602 0.242E-03 0.3510531327 0.0119922021 2433.1160
71 -154.1855472221 0.220E-03 0.3510248474 0.0119974921 2468.5660
73 -154.1855221113 0.216E-03 0.3509155845 0.0119912025 2490.3661
74 -154.1855010014 0.214E-03 0.3506730501 0.0119908267 2509.0900
76 -154.1855063489 0.209E-03 0.3506826295 0.0119913015 2540.1862
77 -154.1855135612 0.206E-03 0.3506830243 0.0119937342 2585.3671
78 -154.1855187139 0.204E-03 0.3507063825 0.0119946363 2590.6590
80 -154.1855842902 0.198E-03 0.3510733262 0.0120062589 2627.1854
82 -154.1855664819 0.198E-03 0.3509128580 0.0120038682 2692.3309
86 -154.1856981010 0.202E-03 0.3517694008 0.0120246100 2742.6749
87 -154.1857371634 0.204E-03 0.3518818662 0.0120349704 2777.9888
91 -154.1857469373 0.192E-03 0.3519996914 0.0120338814 2813.6851
96 -154.1858253316 0.190E-03 0.3524051494 0.0120495346 2848.5904
97 -154.1858485567 0.190E-03 0.3524862605 0.0120552787 2909.9645
100 -154.1858890440 0.191E-03 0.3526135327 0.0120652435 2919.1921
104 -154.1858421225 0.190E-03 0.3522926404 0.0120572485 2969.0457
105 -154.1858336570 0.188E-03 0.3521765917 0.0120580413 3022.7525
107 -154.1858295325 0.188E-03 0.3521741301 0.0120567692 3024.1365
109 -154.1858370723 0.185E-03 0.3522427834 0.0120569104 3055.0196
112 -154.1858043351 0.183E-03 0.3520573120 0.0120508754 3083.8196
113 -154.1858112572 0.182E-03 0.3521282065 0.0120512529 3106.3131
114 -154.1858324029 0.181E-03 0.3522189532 0.0120565074 3123.4703
117 -154.1858797474 0.178E-03 0.3526613153 0.0120606808 3154.5880
120 -154.1858961131 0.178E-03 0.3527338425 0.0120645812 3184.2127
122 -154.1858972184 0.175E-03 0.3527101079 0.0120654169 3232.0000
123 -154.1859213394 0.176E-03 0.3528883474 0.0120689712 3279.8867
124 -154.1859271315 0.174E-03 0.3529846250 0.0120682377 3320.6603
128 -154.1859862157 0.170E-03 0.3534038625 0.0120765036 3327.6180
131 -154.1859805159 0.167E-03 0.3532935466 0.0120780566 3341.3941
134 -154.1859768912 0.164E-03 0.3533137017 0.0120765901 3391.2261
136 -154.1859473568 0.161E-03 0.3532278735 0.0120683260 3413.0010
137 -154.1859780799 0.163E-03 0.3534198692 0.0120732460 3417.0213
141 -154.1860007598 0.160E-03 0.3535665412 0.0120771719 3465.8229
143 -154.1860004234 0.154E-03 0.3534577162 0.0120806715 3512.7728
146 -154.1859923717 0.152E-03 0.3533260462 0.0120814775 3520.4722
147 -154.1859766390 0.151E-03 0.3532038239 0.0120794838 3553.4780
152 -154.1859722227 0.149E-03 0.3531007642 0.0120815888 3568.7401
154 -154.1860005976 0.149E-03 0.3533125728 0.0120851834 3625.9558
159 -154.1859484233 0.147E-03 0.3529479735 0.0120767012 3665.8549
163 -154.1859443428 0.143E-03 0.3528045980 0.0120804641 3689.8480
165 -154.1859549066 0.141E-03 0.3529384949 0.0120806107 3728.6230
167 -154.1859622389 0.140E-03 0.3530260373 0.0120804974 3784.4491
171 -154.1859564735 0.137E-03 0.3530763428 0.0120769660 3801.5705
172 -154.1859560437 0.136E-03 0.3530840471 0.0120766400 3823.5010
174 -154.1859341425 0.136E-03 0.3528921339 0.0120740025 3839.0401
181 -154.1859447922 0.133E-03 0.3531118796 0.0120713958 3867.3290
182 -154.1859418805 0.132E-03 0.3530946201 0.0120708985 3891.2141
185 -154.1859624751 0.130E-03 0.3531493733 0.0120767646 3938.4953
188 -154.1859835079 0.128E-03 0.3531982554 0.0120826545 3956.5925
192 -154.1859742270 0.130E-03 0.3530923649 0.0120822014 3991.6072
201 -154.1859550655 0.126E-03 0.3528534514 0.0120826744 4007.8872
205 -154.1859571888 0.123E-03 0.3528986790 0.0120813983 4014.3042
206 -154.1859413620 0.124E-03 0.3527939817 0.0120787615 4049.6203
212 -154.1859503154 0.124E-03 0.3528424450 0.0120805598 4097.7768
========== ================= =========== =============== =============== =================
n_d = 5716669
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.300709 GB ] [ VIRT MEM : 12.797558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10560.304809 s ] [ CPU TIME: 729177.090507 s ] <<<<< ..
* Number of generators 5573189
.. >>>>> [ RES MEM : 6.300709 GB ] [ VIRT MEM : 12.797558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10560.317263 s ] [ CPU TIME: 729177.102875 s ] <<<<< ..
* Number of selectors 5573189
* 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 0.8942128317648770
Summary at N_det = 5716669
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.12310314
# PT2 -0.06285404 0.00012175
# rPT2 -0.06210370 0.00012030
#
# E+PT2 -154.18595718 0.00012175
# E+rPT2 -154.18520684 0.00012030
# ============ =============================
N_det = 5716669
N_states = 1
N_sop = 225019
* State 1
< S^2 > = 2.206200001875706E-010
E = -154.123103137339
Variance = 0.352876924413955
PT norm = 0.109918547908493
PT2 = -6.285404032292534E-002
rPT2 = -6.210369802948595E-002
E+PT2 = -154.185957177662 +/- 1.217520936455047E-004
E+rPT2 = -154.185206835369 +/- 1.202986350498814E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.840653994581
Vee = 148.796589245731
Vecp = 0.000000000000000E+000
T = 154.052615450773
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0638 -154.21275525
-0.0671 -154.20942479
-0.0726 -154.20686563
-0.0787 -154.21602149
-0.0824 -154.23582386
-0.0854 -154.25174165
-0.0979 -154.25034030
=========== ===================
* Number of unique beta determinants 1082937
* Number of unique alpha determinants 1082937
.. >>>>> [ RES MEM : 7.393024 GB ] [ VIRT MEM : 15.814262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11209.709985 s ] [ CPU TIME: 774169.513757 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 11433364
* Number of threads for diagonalization 72
* Memory(Gb) 18.36225415021181
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1231031386 0.000000 0.723E-03
2 -154.1262576647 0.000000 0.482E-04
3 -154.1263008324 0.000000 0.499E-05
4 -154.1263085474 0.000000 0.384E-06
5 -154.1263095185 0.000000 0.873E-07
6 -154.1263096655 0.000000 0.149E-07
7 -154.1263097435 0.000000 0.126E-07
8 -154.1263097805 0.000000 0.273E-08
9 -154.1263097868 0.000000 0.676E-09
10 -154.1263097883 0.000000 0.110E-09
11 -154.1263097886 0.000000 0.213E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.889404 GB ] [ VIRT MEM : 29.845074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18265.924673 s ] [ CPU TIME: 1261734.562145 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.304283 GB ] [ VIRT MEM : 16.725918 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18267.045418 s ] [ CPU TIME: 1261741.966620 s ] <<<<< ..
* Energy of state 1 -154.1263097886182
* S^2 of state 1 0.2020597202086145E-10
* Saved determinants 11433364
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.355534 GB ] [ VIRT MEM : 14.744537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18397.415715 s ] [ CPU TIME: 1263300.498179 s ] <<<<< ..
* Number of generators 11156101
.. >>>>> [ RES MEM : 7.355534 GB ] [ VIRT MEM : 14.744537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18397.440205 s ] [ CPU TIME: 1263302.257753 s ] <<<<< ..
* Number of selectors 11156101
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1263097886182
.. >>>>> [ RES MEM : 8.564434 GB ] [ VIRT MEM : 15.960373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18404.480110 s ] [ CPU TIME: 1263657.033194 s ] <<<<< ..
* Number of generators 11156101
.. >>>>> [ RES MEM : 8.564434 GB ] [ VIRT MEM : 15.960373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18404.503547 s ] [ CPU TIME: 1263657.056520 s ] <<<<< ..
* Number of selectors 11156101
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 11961696
* Number of fragmented tasks 23200
* Number of threads for PT2 72
* Memory (Gb) 9.479720183722675
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1874765680 0.227E-02 0.3495734777 0.0115304640 688.8191
4 -154.1877830280 0.156E-02 0.3494693956 0.0116438462 777.0506
5 -154.1883237458 0.125E-02 0.3543660267 0.0116988491 879.4043
6 -154.1884530898 0.101E-02 0.3542977872 0.0117487877 1013.3014
7 -154.1881811569 0.894E-03 0.3527482247 0.0116920750 1101.3506
8 -154.1881344576 0.741E-03 0.3524592286 0.0116894895 1232.8163
9 -154.1874884353 0.932E-03 0.3480353451 0.0115963291 1360.7157
11 -154.1872759741 0.818E-03 0.3459928579 0.0115723732 1385.4524
12 -154.1870850084 0.770E-03 0.3446253263 0.0115461732 1517.4307
13 -154.1870576247 0.708E-03 0.3449584185 0.0115205478 1563.7078
14 -154.1870439575 0.654E-03 0.3451723191 0.0115101021 1639.1132
15 -154.1869516846 0.615E-03 0.3444043369 0.0115011186 1747.0541
16 -154.1866898838 0.633E-03 0.3424175046 0.0114685307 1751.1190
17 -154.1867666395 0.599E-03 0.3432099084 0.0114741066 1770.2175
18 -154.1866299869 0.581E-03 0.3420644122 0.0114637964 1874.1031
19 -154.1867092584 0.555E-03 0.3429213147 0.0114675884 2008.8823
20 -154.1868284903 0.544E-03 0.3439992311 0.0114787171 2045.1683
21 -154.1866459865 0.550E-03 0.3427238815 0.0114553193 2081.7570
22 -154.1865227479 0.538E-03 0.3419022093 0.0114392536 2164.3443
23 -154.1865095725 0.514E-03 0.3418009547 0.0114349138 2195.2644
24 -154.1864616220 0.495E-03 0.3413032947 0.0114315103 2279.8373
26 -154.1862090053 0.494E-03 0.3400780800 0.0113854970 2317.4066
27 -154.1860717969 0.503E-03 0.3391079362 0.0113658982 2472.7888
28 -154.1861074878 0.486E-03 0.3393380842 0.0113705103 2508.7641
29 -154.1860751844 0.470E-03 0.3391283543 0.0113655655 2586.2194
30 -154.1861146679 0.456E-03 0.3395044343 0.0113682420 2673.1932
31 -154.1860431762 0.447E-03 0.3391229035 0.0113555513 2694.8455
32 -154.1860714012 0.433E-03 0.3395558822 0.0113525986 2805.3748
33 -154.1862274880 0.448E-03 0.3404922905 0.0113789628 2819.0325
34 -154.1863076839 0.430E-03 0.3409710858 0.0113947196 2905.3252
35 -154.1862558317 0.421E-03 0.3406075917 0.0113873355 2923.0184
36 -154.1862164881 0.411E-03 0.3402357954 0.0113855218 2998.2172
37 -154.1862443561 0.400E-03 0.3404476952 0.0113888015 3010.0271
39 -154.1862272800 0.381E-03 0.3402903241 0.0113877213 3056.4687
40 -154.1862853779 0.376E-03 0.3404227114 0.0114028028 3100.6070
41 -154.1863873917 0.381E-03 0.3411843957 0.0114170200 3182.1393
42 -154.1864783666 0.360E-03 0.3416153036 0.0114346202 3304.1874
43 -154.1864707767 0.352E-03 0.3414766450 0.0114356699 3321.8494
44 -154.1864789709 0.344E-03 0.3415165830 0.0114370359 3340.3613
45 -154.1865027283 0.337E-03 0.3415940797 0.0114440599 3384.5369
47 -154.1865467250 0.326E-03 0.3418155268 0.0114554982 3485.3503
48 -154.1866511082 0.336E-03 0.3424309639 0.0114732981 3487.5971
49 -154.1867074580 0.334E-03 0.3429151883 0.0114787642 3492.9801
50 -154.1867314457 0.328E-03 0.3431485999 0.0114806177 3599.9742
51 -154.1868342982 0.338E-03 0.3437943947 0.0114970071 3630.3985
52 -154.1868882797 0.335E-03 0.3440461935 0.0115076932 3656.6632
54 -154.1868010865 0.331E-03 0.3435198915 0.0114933471 3708.0697
55 -154.1867554335 0.328E-03 0.3431177467 0.0114899661 3755.2892
58 -154.1867321743 0.312E-03 0.3429175091 0.0114866055 3826.4750
59 -154.1868151626 0.317E-03 0.3434597866 0.0115002679 3876.6742
61 -154.1868618245 0.302E-03 0.3439907744 0.0115008889 3879.0884
62 -154.1868264672 0.299E-03 0.3437738593 0.0114946163 3886.4822
63 -154.1868364399 0.294E-03 0.3437925998 0.0114970572 3965.4660
64 -154.1868050541 0.291E-03 0.3435959551 0.0114916057 3992.1664
68 -154.1867533307 0.285E-03 0.3433239359 0.0114818472 4063.3133
69 -154.1867286723 0.274E-03 0.3431994289 0.0114764046 4113.9233
71 -154.1868443535 0.278E-03 0.3439389709 0.0114949129 4152.1793
72 -154.1868032490 0.277E-03 0.3436294625 0.0114894620 4177.2554
74 -154.1867995450 0.270E-03 0.3435796332 0.0114892218 4233.2110
75 -154.1867848250 0.267E-03 0.3435626189 0.0114846726 4261.4693
77 -154.1867900897 0.260E-03 0.3436250892 0.0114859940 4336.3513
78 -154.1867940811 0.257E-03 0.3435351452 0.0114893683 4359.8053
80 -154.1867529640 0.261E-03 0.3431973783 0.0114850194 4484.2453
84 -154.1867111361 0.254E-03 0.3430412725 0.0114742793 4538.7462
86 -154.1867847351 0.254E-03 0.3433302546 0.0114915137 4580.3254
87 -154.1867761961 0.251E-03 0.3432590121 0.0114907106 4618.1570
88 -154.1867990298 0.250E-03 0.3434636805 0.0114926723 4632.4193
89 -154.1868056159 0.247E-03 0.3433749337 0.0114977450 4667.9272
91 -154.1868408423 0.244E-03 0.3436393458 0.0115032953 4737.1186
93 -154.1868517948 0.239E-03 0.3436682631 0.0115058357 4748.2323
95 -154.1867989345 0.237E-03 0.3432707558 0.0114984839 4776.8587
96 -154.1867523114 0.234E-03 0.3430114189 0.0114883603 4825.5043
97 -154.1867730530 0.233E-03 0.3432246489 0.0114896406 4833.5897
98 -154.1867563712 0.231E-03 0.3431473383 0.0114857176 4845.8843
101 -154.1867635769 0.224E-03 0.3433399806 0.0114829328 4891.4524
103 -154.1868026219 0.229E-03 0.3435130842 0.0114917139 4944.5461
104 -154.1868052306 0.227E-03 0.3435025095 0.0114929719 5016.2167
105 -154.1868219589 0.225E-03 0.3435910649 0.0114967337 5041.9386
107 -154.1868677566 0.223E-03 0.3438798328 0.0115040483 5053.7537
110 -154.1868176103 0.218E-03 0.3434677042 0.0114983978 5094.9880
111 -154.1868206524 0.216E-03 0.3434361397 0.0115003448 5157.4438
113 -154.1868200713 0.213E-03 0.3433949849 0.0115011832 5180.5864
114 -154.1868086706 0.211E-03 0.3433101220 0.0115000520 5209.1885
115 -154.1868099147 0.209E-03 0.3432775957 0.0115015055 5234.0623
117 -154.1867782870 0.208E-03 0.3431023114 0.0114960392 5236.0643
119 -154.1867519919 0.202E-03 0.3429185269 0.0114931101 5239.2394
120 -154.1867457563 0.201E-03 0.3428997428 0.0114913646 5332.9160
121 -154.1867080322 0.203E-03 0.3426276478 0.0114860185 5350.3773
122 -154.1866959570 0.201E-03 0.3425696206 0.0114834661 5354.9297
123 -154.1866877386 0.200E-03 0.3424859529 0.0114827379 5391.7042
124 -154.1866583086 0.200E-03 0.3422812280 0.0114784487 5424.5793
125 -154.1866243865 0.202E-03 0.3421161545 0.0114714745 5494.6587
126 -154.1866276407 0.200E-03 0.3421371827 0.0114720558 5527.3153
128 -154.1866395511 0.197E-03 0.3422308495 0.0114733723 5567.6297
129 -154.1865924547 0.196E-03 0.3419445644 0.0114655974 5569.7083
131 -154.1865868921 0.194E-03 0.3419205006 0.0114643054 5577.4392
132 -154.1865887217 0.193E-03 0.3419224789 0.0114647530 5604.9173
134 -154.1865995828 0.191E-03 0.3419715988 0.0114674394 5626.6802
135 -154.1866108346 0.190E-03 0.3420124477 0.0114700206 5632.3646
136 -154.1866190430 0.189E-03 0.3420716929 0.0114714327 5659.6019
137 -154.1866331766 0.188E-03 0.3421540924 0.0114739127 5753.2282
142 -154.1866388155 0.176E-03 0.3422407961 0.0114749362 5781.5703
143 -154.1866317750 0.175E-03 0.3422405035 0.0114726642 5812.1893
144 -154.1866175745 0.174E-03 0.3421380574 0.0114709665 5825.7016
145 -154.1866318971 0.173E-03 0.3422755823 0.0114721101 5843.1166
146 -154.1866245839 0.172E-03 0.3422088668 0.0114712157 5883.2632
148 -154.1865914710 0.172E-03 0.3419947638 0.0114659722 5895.4747
149 -154.1866006631 0.171E-03 0.3420461082 0.0114674816 5947.1601
151 -154.1866763865 0.174E-03 0.3424119850 0.0114825830 5977.9892
152 -154.1866624623 0.173E-03 0.3423199148 0.0114805186 5997.0283
153 -154.1866926071 0.175E-03 0.3425390999 0.0114847901 6028.8219
154 -154.1866936776 0.173E-03 0.3425045529 0.0114860205 6057.7906
155 -154.1866942549 0.172E-03 0.3424910461 0.0114864434 6083.3732
157 -154.1866978931 0.170E-03 0.3424913499 0.0114877010 6114.9847
158 -154.1866991256 0.169E-03 0.3424694117 0.0114889494 6161.5549
159 -154.1867047226 0.168E-03 0.3425105461 0.0114896622 6179.8281
161 -154.1867111411 0.163E-03 0.3425591082 0.0114905607 6220.6204
165 -154.1866970756 0.160E-03 0.3425022089 0.0114876972 6246.7036
168 -154.1867348906 0.159E-03 0.3426906753 0.0114956054 6274.9284
169 -154.1867344624 0.158E-03 0.3427326030 0.0114943716 6320.8005
170 -154.1867213402 0.158E-03 0.3426595536 0.0114916799 6340.1913
171 -154.1867011208 0.156E-03 0.3425133986 0.0114890514 6364.4343
172 -154.1867070531 0.155E-03 0.3425310562 0.0114905847 6421.5942
174 -154.1867009079 0.154E-03 0.3424457389 0.0114908704 6432.0752
175 -154.1867011308 0.153E-03 0.3424573367 0.0114907075 6457.7456
176 -154.1866834688 0.153E-03 0.3423220757 0.0114883896 6480.3733
177 -154.1866928835 0.152E-03 0.3423352988 0.0114911962 6538.0402
181 -154.1866386975 0.148E-03 0.3419336088 0.0114839768 6549.3255
182 -154.1866140330 0.150E-03 0.3417927951 0.0114796797 6557.3884
185 -154.1866119349 0.148E-03 0.3417888473 0.0114791198 6631.5945
188 -154.1866058582 0.147E-03 0.3417516644 0.0114785064 6661.1620
189 -154.1866079375 0.146E-03 0.3417589909 0.0114790400 6662.4932
190 -154.1865921539 0.148E-03 0.3416547488 0.0114763046 6688.5664
194 -154.1865738973 0.147E-03 0.3415431553 0.0114733570 6708.0469
196 -154.1865585375 0.146E-03 0.3414200961 0.0114714128 6720.4500
198 -154.1865459491 0.145E-03 0.3413963760 0.0114679594 6743.5594
201 -154.1865324501 0.144E-03 0.3412700557 0.0114668097 6760.0932
203 -154.1865208925 0.143E-03 0.3412369860 0.0114638525 6767.8778
204 -154.1865231967 0.143E-03 0.3412572550 0.0114639684 6772.4604
205 -154.1865314714 0.142E-03 0.3412888560 0.0114658148 6792.4399
206 -154.1865292784 0.141E-03 0.3412733498 0.0114654224 6809.9332
208 -154.1865423876 0.141E-03 0.3413592864 0.0114675003 6825.4068
210 -154.1865294883 0.140E-03 0.3413049189 0.0114647874 6840.1962
212 -154.1865431946 0.138E-03 0.3413653505 0.0114674722 6852.4444
213 -154.1865432359 0.138E-03 0.3413810545 0.0114671311 6874.0393
215 -154.1865633315 0.139E-03 0.3415092623 0.0114704987 6876.1563
216 -154.1865624422 0.138E-03 0.3414698962 0.0114712236 6915.2264
217 -154.1865641178 0.138E-03 0.3414608634 0.0114720255 6929.8325
218 -154.1865590580 0.137E-03 0.3414196194 0.0114714361 6938.6443
220 -154.1865387833 0.137E-03 0.3412880175 0.0114682176 6963.5684
222 -154.1865383041 0.136E-03 0.3413176864 0.0114676398 6972.4267
223 -154.1865210275 0.136E-03 0.3412502396 0.0114640350 6975.2363
224 -154.1865190358 0.138E-03 0.3412453405 0.0114638484 7009.3533
227 -154.1865229311 0.138E-03 0.3412355468 0.0114652860 7024.3277
228 -154.1865584617 0.142E-03 0.3414605957 0.0114712588 7035.9448
229 -154.1865532109 0.141E-03 0.3414237648 0.0114705031 7087.6042
231 -154.1865660018 0.140E-03 0.3415247038 0.0114722496 7103.3338
234 -154.1865690709 0.140E-03 0.3415579368 0.0114724035 7113.4583
235 -154.1865712344 0.139E-03 0.3415542347 0.0114731672 7173.6944
241 -154.1865884230 0.138E-03 0.3416778439 0.0114754312 7179.4137
244 -154.1865800660 0.136E-03 0.3416036062 0.0114747421 7199.3546
245 -154.1865777941 0.136E-03 0.3415907572 0.0114742306 7218.8232
247 -154.1865739809 0.135E-03 0.3415338056 0.0114744540 7234.2597
248 -154.1865751711 0.134E-03 0.3415342492 0.0114748610 7238.4974
250 -154.1865554155 0.134E-03 0.3413683368 0.0114726470 7260.0452
252 -154.1865470483 0.133E-03 0.3413038976 0.0114715157 7265.2160
253 -154.1865599918 0.131E-03 0.3413516126 0.0114751740 7304.1405
255 -154.1865464925 0.131E-03 0.3412770761 0.0114727392 7321.9738
257 -154.1865535743 0.130E-03 0.3413379770 0.0114733118 7343.0030
258 -154.1865661059 0.130E-03 0.3413999364 0.0114759021 7350.1654
260 -154.1865642473 0.129E-03 0.3413538863 0.0114765866 7365.4575
261 -154.1865560517 0.129E-03 0.3413109362 0.0114749992 7373.1473
262 -154.1865514622 0.129E-03 0.3412663896 0.0114746390 7398.4149
264 -154.1865468585 0.128E-03 0.3412354162 0.0114741804 7423.4454
265 -154.1865432650 0.128E-03 0.3411888256 0.0114741892 7436.7848
266 -154.1865375328 0.127E-03 0.3411502110 0.0114733940 7449.3114
267 -154.1865432355 0.127E-03 0.3411764804 0.0114746275 7463.9541
269 -154.1865454420 0.122E-03 0.3411844273 0.0114754454 7483.3501
271 -154.1865397740 0.121E-03 0.3411851438 0.0114736407 7491.8475
272 -154.1865309015 0.121E-03 0.3411223918 0.0114723768 7534.0763
277 -154.1865384184 0.119E-03 0.3411503092 0.0114742607 7544.1358
278 -154.1865327018 0.119E-03 0.3411162613 0.0114733957 7576.4094
283 -154.1865346375 0.118E-03 0.3411909482 0.0114725539 7580.5491
284 -154.1865353953 0.117E-03 0.3411946550 0.0114726178 7604.4975
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.597912 GB ] [ VIRT MEM : 17.788006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26045.116815 s ] [ CPU TIME: 1797808.583437 s ] <<<<< ..
* Number of generators 11156101
.. >>>>> [ RES MEM : 10.597912 GB ] [ VIRT MEM : 17.788006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26045.140955 s ] [ CPU TIME: 1797808.607462 s ] <<<<< ..
* Number of selectors 11156101
* 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 = 11433364
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.12630979
# PT2 -0.06025465 0.00012055
# rPT2 -0.05957094 0.00011918
#
# E+PT2 -154.18656444 0.00012055
# E+rPT2 -154.18588073 0.00011918
# ============ =============================
N_det = 11433364
N_states = 1
N_sop = 393521
* State 1
< S^2 > = 2.020597202086145E-011
E = -154.126309788618
Variance = 0.341388254647322
PT norm = 0.107131840252119
PT2 = -6.025464815527064E-002
rPT2 = -5.957093871904103E-002
E+PT2 = -154.186564436773 +/- 1.205483227144192E-004
E+rPT2 = -154.185880727337 +/- 1.191804610093917E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.854459995100
Vee = 148.796814120069
Vecp = 0.000000000000000E+000
T = 154.062989925675
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0621 -154.20173078
-0.0638 -154.20577255
-0.0671 -154.20724492
-0.0726 -154.20646395
-0.0787 -154.21407160
-0.0824 -154.23107540
-0.0854 -154.24528651
=========== ===================
Wall time: 7:14:30
Reference in New Issue View Git Blame Copy Permalink