loos/Ec
2
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
ce030db9b3
Ec/benzene/cc-pvdz/benzene.nofci.out
2487 ce030db9b3 update t2 olympe
2020-11-02 20:40:47 +01:00

4578 lines
216 KiB
Plaintext
Raw Blame History

Date: 24/10/2020 24:53:51
===============
Quantum Package
===============
Git Commit: Fixed NaN bug in DIIS
Git Date : Wed Sep 2 18:48:45 2020 +0200
Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
EZFIO Dir : benzene
Task server running : tcp://172.28.1.114:41279
* mo_num 114
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000877 s ] [ CPU TIME: 0.122631 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002769 s ] [ CPU TIME: 0.206472 s ] <<<<< ..
* N_int 2
MO map initialized: 21487290
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.014127 s ] [ CPU TIME: 0.733001 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.022206 s ] [ CPU TIME: 1.112589 s ] <<<<< ..
AO map initialized : 26357430
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.032921 s ] [ CPU TIME: 1.623757 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019955 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.036154 s ] [ CPU TIME: 1.818730 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019989 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.040650 s ] [ CPU TIME: 2.072519 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.044833 s ] [ CPU TIME: 2.326076 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.048973 s ] [ CPU TIME: 2.597122 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.050165 s ] [ CPU TIME: 2.677340 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021694 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.127337 s ] [ CPU TIME: 7.137366 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021832 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.131053 s ] [ CPU TIME: 7.377700 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021858 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.142719 s ] [ CPU TIME: 8.139738 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021870 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.145742 s ] [ CPU TIME: 8.340742 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.736881 0.000000
C 6.000000 -0.638158 0.368441 0.000000
C 6.000000 -0.638158 -0.368441 0.000000
C 6.000000 0.000000 -0.736881 0.000000
C 6.000000 0.638158 -0.368441 0.000000
C 6.000000 0.638158 0.368441 0.000000
H 1.000000 -1.133348 0.654339 0.000000
H 1.000000 -1.133348 -0.654339 0.000000
H 1.000000 0.000000 -1.308677 0.000000
H 1.000000 1.133348 -0.654339 0.000000
H 1.000000 1.133348 0.654339 0.000000
H 1.000000 0.000000 1.308677 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 163.234077453613 MB
Number of AO integrals : 13834782
cpu time : 614.524912000000 s
wall time : 9.61759805679321 s ( x 63.8958821496956 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.180981 GB ] [ VIRT MEM : 5.309307 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.704539 s ] [ CPU TIME: 617.632839 s ] <<<<< ..
Buffers : 51.06487 MB / core
2.500000 % in 6.35520601272583 s 308.676445007324 MB
Molecular integrals provided:
Size of MO map 302.371074676514 MB
Number of MO integrals: 15432673
cpu time : 522.916112000000 s
wall time : 9.34462499618530 s ( x 55.9590258799542 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.183071 GB ] [ VIRT MEM : 6.380733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.023405 s ] [ CPU TIME: 1140.871091 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.183071 GB ] [ VIRT MEM : 6.380733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.024993 s ] [ CPU TIME: 1140.983174 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.183880 GB ] [ VIRT MEM : 6.380733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.045767 s ] [ CPU TIME: 1142.435689 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.183880 GB ] [ VIRT MEM : 6.380733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.046599 s ] [ CPU TIME: 1142.494308 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.186901 GB ] [ VIRT MEM : 6.383720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.097659 s ] [ CPU TIME: 1146.094013 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.186974 GB ] [ VIRT MEM : 6.383720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.122659 s ] [ CPU TIME: 1147.827453 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.186974 GB ] [ VIRT MEM : 6.383720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.123435 s ] [ CPU TIME: 1147.881808 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.187225 GB ] [ VIRT MEM : 6.386707 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.124764 s ] [ CPU TIME: 1147.969041 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.201878 GB ] [ VIRT MEM : 6.410168 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.128035 s ] [ CPU TIME: 1148.187437 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.201878 GB ] [ VIRT MEM : 6.410168 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.128814 s ] [ CPU TIME: 1148.242427 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.201878 GB ] [ VIRT MEM : 6.410168 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.141185 s ] [ CPU TIME: 1149.106802 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.201878 GB ] [ VIRT MEM : 6.410168 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.141954 s ] [ CPU TIME: 1149.161049 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 2.535332 GB ] [ VIRT MEM : 8.307636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.920542 s ] [ CPU TIME: 1196.106003 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 2.535583 GB ] [ VIRT MEM : 8.307636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.931782 s ] [ CPU TIME: 1196.478710 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 2.537563 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.956818 s ] [ CPU TIME: 1197.587529 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 2.537563 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.957626 s ] [ CPU TIME: 1197.643112 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 2.537769 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.975756 s ] [ CPU TIME: 1198.882497 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.537769 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.985191 s ] [ CPU TIME: 1199.532908 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 2.537949 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.997076 s ] [ CPU TIME: 1200.356984 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.537949 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.997854 s ] [ CPU TIME: 1200.411192 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.537949 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.998632 s ] [ CPU TIME: 1200.465345 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 2.537949 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.999767 s ] [ CPU TIME: 1200.543889 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.537949 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.000124 s ] [ CPU TIME: 1200.569099 s ] <<<<< ..
* Nuclear repulsion energy 385.2770194060182
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.537949 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.000970 s ] [ CPU TIME: 1200.627687 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.543060 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.009114 s ] [ CPU TIME: 1201.201217 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 2.543060 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.009885 s ] [ CPU TIME: 1201.255639 s ] <<<<< ..
* Target maximum memory (GB) 170
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.543060 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.011242 s ] [ CPU TIME: 1201.350951 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.544395 GB ] [ VIRT MEM : 8.373856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.013090 s ] [ CPU TIME: 1201.480537 s ] <<<<< ..
* Energy of state 1 -216.8056492300813
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.544498 GB ] [ VIRT MEM : 8.378609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.079208 s ] [ CPU TIME: 1206.123055 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 2.544498 GB ] [ VIRT MEM : 8.378609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.080127 s ] [ CPU TIME: 1206.188191 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 2.544498 GB ] [ VIRT MEM : 8.381596 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.082367 s ] [ CPU TIME: 1206.346661 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.544498 GB ] [ VIRT MEM : 8.381596 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.082854 s ] [ CPU TIME: 1206.381165 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 2.544498 GB ] [ VIRT MEM : 8.381596 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.083241 s ] [ CPU TIME: 1206.409017 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -216.8056492300813
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 108
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 2.547222 GB ] [ VIRT MEM : 8.392323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.117024 s ] [ CPU TIME: 1208.156521 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 2.547249 GB ] [ VIRT MEM : 8.392323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.081916 s ] [ CPU TIME: 1221.263763 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.547249 GB ] [ VIRT MEM : 8.392323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.087573 s ] [ CPU TIME: 1221.652421 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.547295 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.128480 s ] [ CPU TIME: 1224.510470 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.1979524296396797E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -216.80564923
# PT2 -0.85082838 0.00000000
# rPT2 -0.69492668 0.00000000
#
# E+PT2 -217.65647761 0.00000000
# E+rPT2 -217.50057591 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -216.805649230081
Variance = 3.70372281921512
PT norm = 0.473648253540114
PT2 = -0.850828383857745
rPT2 = -0.694926678648627
E+PT2 = -217.656477613939 +/- 0.000000000000000E+000
E+rPT2 = -217.500575908730 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.547295 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.130592 s ] [ CPU TIME: 1224.659659 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 = 385.277019406018
Ven = -1316.35342358142
Vee = 441.016907483611
Vecp = 0.000000000000000E+000
T = 273.253847461713
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.547565 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.157994 s ] [ CPU TIME: 1226.570898 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.547565 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.161342 s ] [ CPU TIME: 1226.799042 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.547565 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.164664 s ] [ CPU TIME: 1227.025616 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.548023 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.188774 s ] [ CPU TIME: 1228.695229 s ] <<<<< ..
* Energy of state 1 -216.8229757202146
* S^2 of state 1 0.8941583949612647E-02
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.548191 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.236595 s ] [ CPU TIME: 1232.039087 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 2.548191 GB ] [ VIRT MEM : 8.392330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.236977 s ] [ CPU TIME: 1232.066588 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -216.8229757202146
.. >>>>> [ RES MEM : 2.551712 GB ] [ VIRT MEM : 8.395317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.243224 s ] [ CPU TIME: 1232.508322 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 2.551712 GB ] [ VIRT MEM : 8.395317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.243620 s ] [ CPU TIME: 1232.536365 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 5
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7062585465610028E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -217.6369267063 0.00 3.6370174261 0.2057834652 0.5720
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.554897 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.838085 s ] [ CPU TIME: 1249.290614 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 2.554897 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.838484 s ] [ CPU TIME: 1249.318783 s ] <<<<< ..
* Number of selectors 5
* 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 0.2308791967086389E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -216.82297572
# PT2 -0.81395099 0.00000000
# rPT2 -0.67503910 0.00000000
#
# E+PT2 -217.63692671 0.00000000
# E+rPT2 -217.49801482 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 8.941583949612647E-003
E = -216.822975720215
Variance = 3.63701742613609
PT norm = 0.453633624365272
PT2 = -0.813950986088486
rPT2 = -0.675039100809040
E+PT2 = -217.636926706303 +/- 0.000000000000000E+000
E+rPT2 = -217.498014821024 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1316.36245772755
Vee = 440.989338966782
Vecp = 0.000000000000000E+000
T = 273.273123634536
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6949 -217.41108446
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.554916 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.877188 s ] [ CPU TIME: 1251.979641 s ] <<<<< ..
* Energy of state 1 -216.8309424666900
* S^2 of state 1 0.1115499074949252E-02
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 7
* Number of unique alpha determinants 7
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.555088 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.923054 s ] [ CPU TIME: 1255.199935 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 2.555088 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.923446 s ] [ CPU TIME: 1255.227958 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -216.8309424666900
.. >>>>> [ RES MEM : 2.555088 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.926982 s ] [ CPU TIME: 1255.481717 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 2.555088 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.927364 s ] [ CPU TIME: 1255.509529 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 10
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7116737589240074E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -217.6302859191 0.00 3.6090735948 0.1987124606 1.0247
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.555473 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.970201 s ] [ CPU TIME: 1276.857045 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 2.555473 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.970604 s ] [ CPU TIME: 1276.885935 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3462923584596673E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -216.83094247
# PT2 -0.79934345 0.00000000
# rPT2 -0.66683502 0.00000000
#
# E+PT2 -217.63028592 0.00000000
# E+rPT2 -217.49777749 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 1.115499074949252E-003
E = -216.830942466690
Variance = 3.60907359477358
PT norm = 0.445771758411520
PT2 = -0.799343452367866
rPT2 = -0.666835023946916
E+PT2 = -217.630285919058 +/- 0.000000000000000E+000
E+rPT2 = -217.497777490637 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1316.36494511663
Vee = 440.977096458532
Vecp = 0.000000000000000E+000
T = 273.279886785385
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6750 -217.47848706
-0.6949 -217.42748136
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.555519 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.011583 s ] [ CPU TIME: 1279.739059 s ] <<<<< ..
* Energy of state 1 -216.8386900265419
* S^2 of state 1 0.4286201172005121E-02
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 15
* Number of unique alpha determinants 16
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.555614 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.060865 s ] [ CPU TIME: 1283.171119 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 2.555614 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.061249 s ] [ CPU TIME: 1283.198760 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -216.8386900265419
.. >>>>> [ RES MEM : 2.555614 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.064885 s ] [ CPU TIME: 1283.455591 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 2.555614 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.065268 s ] [ CPU TIME: 1283.483053 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 20
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7225041836500167E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -217.6238113450 0.00 3.5704039899 0.1938059408 0.6089
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.555710 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.690662 s ] [ CPU TIME: 1306.739423 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 2.555710 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.691075 s ] [ CPU TIME: 1306.768852 s ] <<<<< ..
* Number of selectors 20
* 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 0.4594007967970702E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -216.83869003
# PT2 -0.78512132 0.00000000
# rPT2 -0.65766243 0.00000000
#
# E+PT2 -217.62381135 0.00000000
# E+rPT2 -217.49635246 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 4.286201172005121E-003
E = -216.838690026542
Variance = 3.57040398990721
PT norm = 0.440233961481346
PT2 = -0.785121318478066
rPT2 = -0.657662432073846
E+PT2 = -217.623811345020 +/- 0.000000000000000E+000
E+rPT2 = -217.496352458616 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1316.35473587499
Vee = 440.953679525010
Vecp = 0.000000000000000E+000
T = 273.285346917417
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6668 -217.39417959
-0.6750 -217.43283926
-0.6949 -217.42454973
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.556549 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.731514 s ] [ CPU TIME: 1309.583922 s ] <<<<< ..
* Energy of state 1 -216.8509838445340
* S^2 of state 1 0.7661264645624016E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 29
* Number of unique alpha determinants 29
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.556622 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.781517 s ] [ CPU TIME: 1313.101467 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 2.556622 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.781903 s ] [ CPU TIME: 1313.129671 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -216.8509838445340
.. >>>>> [ RES MEM : 2.556622 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.785555 s ] [ CPU TIME: 1313.391215 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 2.556622 GB ] [ VIRT MEM : 8.397583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.785939 s ] [ CPU TIME: 1313.419176 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 40
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7441650331020355E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -217.6147685960 0.00 3.5114608206 0.1864800326 0.8306
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.557125 GB ] [ VIRT MEM : 8.397728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.638799 s ] [ CPU TIME: 1354.537723 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 2.557125 GB ] [ VIRT MEM : 8.397728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.639182 s ] [ CPU TIME: 1354.562253 s ] <<<<< ..
* Number of selectors 40
* 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 0.6392553962498321E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -216.85098384
# PT2 -0.76378475 0.00000000
# rPT2 -0.64374008 0.00000000
#
# E+PT2 -217.61476860 0.00000000
# E+rPT2 -217.49472392 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 7.661264645624016E-003
E = -216.850983844534
Variance = 3.51146082064184
PT norm = 0.431833338936280
PT2 = -0.763784751426271
rPT2 = -0.643740080262199
E+PT2 = -217.614768595960 +/- 0.000000000000000E+000
E+rPT2 = -217.494723924796 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1316.34515418020
Vee = 440.925735280886
Vecp = 0.000000000000000E+000
T = 273.291415648764
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6577 -217.41942397
-0.6668 -217.41035440
-0.6750 -217.42326958
-0.6949 -217.42244319
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.558662 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.704954 s ] [ CPU TIME: 1358.874345 s ] <<<<< ..
* Energy of state 1 -216.8685395633645
* S^2 of state 1 0.1563775664890981E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 42
* Number of unique alpha determinants 42
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.558830 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.943076 s ] [ CPU TIME: 1375.486541 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 2.558830 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.943490 s ] [ CPU TIME: 1375.515991 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -216.8685395633645
.. >>>>> [ RES MEM : 2.558830 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.947221 s ] [ CPU TIME: 1375.779992 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 2.558830 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.947614 s ] [ CPU TIME: 1375.807800 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 80
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7874867320060730E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4954937833 0.125 3.4635648453 0.1352297876 1.1229
78 -217.6008478699 0.00 3.4168946842 0.1762926384 1.4507
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.559498 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.414674 s ] [ CPU TIME: 1457.649921 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 2.559498 GB ] [ VIRT MEM : 8.409611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.415058 s ] [ CPU TIME: 1457.676181 s ] <<<<< ..
* Number of selectors 80
* 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 0.8992807488178611E-01
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -216.86853956
# PT2 -0.73230831 0.00000000
# rPT2 -0.62255623 0.00000000
#
# E+PT2 -217.60084787 0.00000000
# E+rPT2 -217.49109579 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.563775664890981E-002
E = -216.868539563364
Variance = 3.41689468419510
PT norm = 0.419872169115492
PT2 = -0.732308306576754
rPT2 = -0.622556226802750
E+PT2 = -217.600847869941 +/- 0.000000000000000E+000
E+rPT2 = -217.491095790167 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1316.32463311973
Vee = 440.880420127933
Vecp = 0.000000000000000E+000
T = 273.298654022411
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6437 -217.38447129
-0.6577 -217.39689575
-0.6668 -217.39847993
-0.6750 -217.40700606
-0.6949 -217.41183454
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.560265 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.464465 s ] [ CPU TIME: 1460.980791 s ] <<<<< ..
* Energy of state 1 -216.8935400645155
* S^2 of state 1 0.2077176243003446E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 65
* Number of unique alpha determinants 65
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.560322 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.515668 s ] [ CPU TIME: 1464.450205 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 2.560322 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.516051 s ] [ CPU TIME: 1464.477528 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -216.8935400645155
.. >>>>> [ RES MEM : 2.560322 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.519833 s ] [ CPU TIME: 1464.740881 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 2.560322 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.520212 s ] [ CPU TIME: 1464.767636 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 160
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8741301298141480E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4851051335 0.117 3.4204773700 0.1236538333 1.2402
157 -217.5852022394 0.00 3.3042914210 0.1623386313 2.1714
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.560726 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.707723 s ] [ CPU TIME: 1600.773440 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 2.560726 GB ] [ VIRT MEM : 8.409679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.708062 s ] [ CPU TIME: 1600.794802 s ] <<<<< ..
* Number of selectors 160
* 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 0.1269375382000068
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -216.89354006
# PT2 -0.69166217 0.00000000
# rPT2 -0.59506082 0.00000000
#
# E+PT2 -217.58520224 0.00000000
# E+rPT2 -217.48860088 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 2.077176243003446E-002
E = -216.893540064515
Variance = 3.30429142103115
PT norm = 0.402912684432153
PT2 = -0.691662174875916
rPT2 = -0.595060816413221
E+PT2 = -217.585202239391 +/- 0.000000000000000E+000
E+rPT2 = -217.488600880929 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1316.30556449705
Vee = 440.825084976158
Vecp = 0.000000000000000E+000
T = 273.309920050359
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6226 -217.43460559
-0.6437 -217.41448656
-0.6577 -217.41248844
-0.6668 -217.41050743
-0.6750 -217.41327363
-0.6949 -217.41465999
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.568760 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.821777 s ] [ CPU TIME: 1608.473276 s ] <<<<< ..
* Energy of state 1 -216.9308158749094
* S^2 of state 1 0.2445066027007410E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 113
* Number of unique alpha determinants 113
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.568913 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.880954 s ] [ CPU TIME: 1612.425306 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 2.568913 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.881338 s ] [ CPU TIME: 1612.452634 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -216.9308158749094
.. >>>>> [ RES MEM : 2.568913 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.885306 s ] [ CPU TIME: 1612.728961 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 2.568913 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.885698 s ] [ CPU TIME: 1612.756453 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 320
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1047416925430298E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4491989445 0.134 2.9272107964 0.1077479698 1.5950
185 -217.5640055288 0.317E-02 3.1311939667 0.1431870277 2.6290
283 -217.5667437995 0.298E-02 3.1507780144 0.1435517922 3.7169
313 -217.5664703244 0.00 3.1460203022 0.1436571865 3.8595
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.568989 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.773187 s ] [ CPU TIME: 1873.882517 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 2.568989 GB ] [ VIRT MEM : 8.413750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.773582 s ] [ CPU TIME: 1873.908529 s ] <<<<< ..
* Number of selectors 320
* 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 0.1821561511895359
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -216.93081587
# PT2 -0.63565445 0.00000000
# rPT2 -0.55580856 0.00000000
#
# E+PT2 -217.56647032 0.00000000
# E+rPT2 -217.48662443 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.445066027007410E-002
E = -216.930815874909
Variance = 3.14602030221931
PT norm = 0.379021353654002
PT2 = -0.635654449519871
rPT2 = -0.555808556103171
E+PT2 = -217.566470324429 +/- 0.000000000000000E+000
E+rPT2 = -217.486624431013 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1316.26712385056
Vee = 440.738822832043
Vecp = 0.000000000000000E+000
T = 273.320465737589
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5951 -217.45863807
-0.6226 -217.44984587
-0.6437 -217.43676415
-0.6577 -217.43160525
-0.6668 -217.42801087
-0.6750 -217.42762175
-0.6949 -217.42622939
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.580555 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.996952 s ] [ CPU TIME: 1889.711563 s ] <<<<< ..
* Energy of state 1 -216.9792134812501
* S^2 of state 1 0.2645236129015975E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 202
* Number of unique alpha determinants 203
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.580555 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.057531 s ] [ CPU TIME: 1893.716787 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 2.580555 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.057912 s ] [ CPU TIME: 1893.744676 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -216.9792134812501
.. >>>>> [ RES MEM : 2.580555 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.062269 s ] [ CPU TIME: 1894.056879 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 2.580555 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.062624 s ] [ CPU TIME: 1894.082569 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 640
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1393990516662598E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4323074590 0.124 2.8171384430 0.0887966033 2.0809
211 -217.5444040732 0.496E-02 2.9334973842 0.1214285594 3.1856
347 -217.5456602839 0.417E-02 2.9372984315 0.1217190246 4.2782
423 -217.5435860215 0.352E-02 2.9264249263 0.1213020108 5.2918
549 -217.5427359457 0.281E-02 2.9196013261 0.1212393796 6.3136
630 -217.5457988629 0.00 2.9352102426 0.1218139473 7.0899
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.579033 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.172147 s ] [ CPU TIME: 2392.099421 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 2.579033 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.172539 s ] [ CPU TIME: 2392.125543 s ] <<<<< ..
* Number of selectors 640
* 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 0.2542496017634424
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -216.97921348
# PT2 -0.56658538 0.00000000
# rPT2 -0.50506181 0.00000000
#
# E+PT2 -217.54579886 0.00000000
# E+rPT2 -217.48427529 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.645236129015975E-002
E = -216.979213481250
Variance = 2.93521024258867
PT norm = 0.349018548622606
PT2 = -0.566585381680251
rPT2 = -0.505061809092934
E+PT2 = -217.545798862930 +/- 0.000000000000000E+000
E+rPT2 = -217.484275290343 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1316.21250006370
Vee = 440.624976358501
Vecp = 0.000000000000000E+000
T = 273.331290817934
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5558 -217.46089525
-0.5951 -217.46001741
-0.6226 -217.45564957
-0.6437 -217.44796462
-0.6577 -217.44364873
-0.6668 -217.44041916
-0.6750 -217.43917138
=========== ===================
* Number of unique alpha determinants 360
* Number of unique beta determinants 360
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.579250 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.238073 s ] [ CPU TIME: 2396.582326 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 2.579250 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.239011 s ] [ CPU TIME: 2396.647875 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.579250 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.240237 s ] [ CPU TIME: 2396.733040 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.579250 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.240994 s ] [ CPU TIME: 2396.785671 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.579250 GB ] [ VIRT MEM : 8.546726 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.241352 s ] [ CPU TIME: 2396.810732 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1280
* Number of threads for diagonalization 72
* Memory(Gb) 0.2885613590478897E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -216.9793285328 0.026425 0.163E-01
2 -217.0359834362 0.026660 0.137E-02
3 -217.0365498028 0.025518 0.366E-04
4 -217.0365932235 0.025731 0.158E-06
5 -217.0365937203 0.025728 0.174E-08
6 -217.0365937260 0.025728 0.153E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.580219 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.295530 s ] [ CPU TIME: 2400.575540 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.580219 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.295922 s ] [ CPU TIME: 2400.603545 s ] <<<<< ..
* Energy of state 1 -217.0365937260043
* S^2 of state 1 0.2572802210551308E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.580372 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.368270 s ] [ CPU TIME: 2405.051821 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.580372 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.368624 s ] [ CPU TIME: 2405.077071 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 49
* pt2_n_tasks_max 1
* PT2 Energy denominator -217.0365937260043
.. >>>>> [ RES MEM : 2.580372 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.379933 s ] [ CPU TIME: 2405.874333 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.580372 GB ] [ VIRT MEM : 8.550636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.380309 s ] [ CPU TIME: 2405.901339 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 49
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2087280750274658E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.5246484418 0.861E-03 2.6683323836 0.0992545995 3.0826
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.579887 GB ] [ VIRT MEM : 8.547573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.119698 s ] [ CPU TIME: 2659.076735 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.579887 GB ] [ VIRT MEM : 8.547573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.120090 s ] [ CPU TIME: 2659.102350 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 49
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3407124046835330
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.03659373
# PT2 -0.48834784 0.00049226
# rPT2 -0.44422715 0.00044779
#
# E+PT2 -217.52494157 0.00049226
# E+rPT2 -217.48082088 0.00044779
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 2.572802210551308E-002
E = -217.036593726004
Variance = 2.66943878747983
PT norm = 0.315150944597830
PT2 = -0.488347844882745
rPT2 = -0.444227151800064
E+PT2 = -217.524941570887 +/- 4.922604865223794E-004
E+rPT2 = -217.480820877804 +/- 4.477862985635897E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1316.16449624096
Vee = 440.497188771950
Vecp = 0.000000000000000E+000
T = 273.353694336985
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5051 -217.45559605
-0.5558 -217.45773412
-0.5951 -217.45819774
-0.6226 -217.45627168
-0.6437 -217.45194316
-0.6577 -217.44903802
-0.6668 -217.44669824
=========== ===================
* Number of unique alpha determinants 669
* Number of unique beta determinants 668
.. >>>>> [ RES MEM : 2.580055 GB ] [ VIRT MEM : 8.547573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.174890 s ] [ CPU TIME: 2662.682295 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2560
* Number of threads for diagonalization 72
* Memory(Gb) 0.5495987832546234E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.0368509761 0.025825 0.164E-01
2 -217.0995597372 0.027084 0.111E-02
3 -217.1001240917 0.025999 0.415E-04
4 -217.1001817117 0.026050 0.307E-06
5 -217.1001827585 0.026025 0.524E-08
6 -217.1001827763 0.026025 0.107E-09
7 -217.1001827766 0.026025 0.184E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.582985 GB ] [ VIRT MEM : 8.549885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.208557 s ] [ CPU TIME: 2665.036287 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.582985 GB ] [ VIRT MEM : 8.549885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.208952 s ] [ CPU TIME: 2665.064733 s ] <<<<< ..
* Energy of state 1 -217.1001827766200
* S^2 of state 1 0.2602474475619175E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.582378 GB ] [ VIRT MEM : 8.548729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.313691 s ] [ CPU TIME: 2670.996577 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.582378 GB ] [ VIRT MEM : 8.548729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.314086 s ] [ CPU TIME: 2671.024728 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 59
* pt2_n_tasks_max 1
* PT2 Energy denominator -217.1001827766200
.. >>>>> [ RES MEM : 2.582714 GB ] [ VIRT MEM : 8.548729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.324387 s ] [ CPU TIME: 2671.751054 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.582714 GB ] [ VIRT MEM : 8.548729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.324789 s ] [ CPU TIME: 2671.779540 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 59
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3473604917526245E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.5093438405 0.713E-03 2.3726655254 0.0782897265 5.3087
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.593288 GB ] [ VIRT MEM : 8.563229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.458486 s ] [ CPU TIME: 3090.780443 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.593288 GB ] [ VIRT MEM : 8.563229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.458876 s ] [ CPU TIME: 3090.809010 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 59
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4361005642210461
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.10018278
# PT2 -0.40871830 0.00050056
# rPT2 -0.37907110 0.00046425
#
# E+PT2 -217.50890108 0.00050056
# E+rPT2 -217.47925387 0.00046425
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 2.602474475619175E-002
E = -217.100182776620
Variance = 2.37045899438632
PT norm = 0.279660758491744
PT2 = -0.408718301012026
rPT2 = -0.379071097469562
E+PT2 = -217.508901077632 +/- 5.005568191287729E-004
E+rPT2 = -217.479253874090 +/- 4.642479240669823E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1316.10380918246
Vee = 440.350376095312
Vecp = 0.000000000000000E+000
T = 273.376230904514
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4442 -217.47013721
-0.5051 -217.46388528
-0.5558 -217.46248327
-0.5951 -217.46172519
-0.6226 -217.46006877
-0.6437 -217.45702301
-0.6577 -217.45478819
=========== ===================
* Number of unique alpha determinants 1114
* Number of unique beta determinants 1116
.. >>>>> [ RES MEM : 2.593403 GB ] [ VIRT MEM : 8.563229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.567980 s ] [ CPU TIME: 3098.488304 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5120
* Number of threads for diagonalization 72
* Memory(Gb) 0.1021157577633858E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.1002848564 0.026052 0.165E-01
2 -217.1690205839 0.024379 0.918E-03
3 -217.1697122677 0.023481 0.705E-04
4 -217.1697964473 0.023637 0.598E-06
5 -217.1697986270 0.023624 0.124E-07
6 -217.1697986736 0.023624 0.256E-09
7 -217.1697986746 0.023624 0.528E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.599575 GB ] [ VIRT MEM : 8.565529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.673948 s ] [ CPU TIME: 3105.992540 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.599575 GB ] [ VIRT MEM : 8.565529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.674672 s ] [ CPU TIME: 3106.044811 s ] <<<<< ..
* Energy of state 1 -217.1697986746401
* S^2 of state 1 0.2362397967822248E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.599712 GB ] [ VIRT MEM : 8.565529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.829766 s ] [ CPU TIME: 3114.118137 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.599712 GB ] [ VIRT MEM : 8.565529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.830167 s ] [ CPU TIME: 3114.147621 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 70
* pt2_n_tasks_max 1
* PT2 Energy denominator -217.1697986746401
.. >>>>> [ RES MEM : 2.599712 GB ] [ VIRT MEM : 8.565529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.840157 s ] [ CPU TIME: 3114.862282 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.599712 GB ] [ VIRT MEM : 8.565529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.840569 s ] [ CPU TIME: 3114.891826 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 70
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6246226429939270E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4981983562 0.183E-02 2.0460739149 0.0584522819 9.4979
14 -217.4978015874 0.296E-03 2.0408305948 0.0584324984 10.5142
16 -217.4979036229 0.258E-03 2.0416257552 0.0584478515 11.6175
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.644356 GB ] [ VIRT MEM : 8.618099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.555444 s ] [ CPU TIME: 3945.613494 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.644356 GB ] [ VIRT MEM : 8.618099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.555845 s ] [ CPU TIME: 3945.642743 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 70
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5392334478055403
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.16979867
# PT2 -0.32810495 0.00025825
# rPT2 -0.30998688 0.00024399
#
# E+PT2 -217.49790362 0.00025825
# E+rPT2 -217.47978556 0.00024399
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 2.362397967822248E-002
E = -217.169798674640
Variance = 2.04162575521432
PT norm = 0.241759904722360
PT2 = -0.328104948241735
rPT2 = -0.309986881041926
E+PT2 = -217.497903622882 +/- 2.582535779184398E-004
E+rPT2 = -217.479785555682 +/- 2.439927272229785E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1316.04034195150
Vee = 440.194263618390
Vecp = 0.000000000000000E+000
T = 273.399260252447
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3791 -217.48217126
-0.4442 -217.47709839
-0.5051 -217.47173124
-0.5558 -217.46914107
-0.5951 -217.46756783
-0.6226 -217.46582531
-0.6437 -217.46334642
=========== ===================
* Number of unique alpha determinants 1911
* Number of unique beta determinants 1911
.. >>>>> [ RES MEM : 2.645031 GB ] [ VIRT MEM : 8.618099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.625200 s ] [ CPU TIME: 3950.503116 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10240
* Number of threads for diagonalization 72
* Memory(Gb) 0.1935029029846191E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.1698676032 0.023611 0.151E-01
2 -217.2385143460 0.019557 0.823E-03
3 -217.2393482469 0.018867 0.948E-04
4 -217.2394595743 0.019009 0.982E-06
5 -217.2394637018 0.019002 0.280E-07
6 -217.2394638273 0.019003 0.102E-08
7 -217.2394638318 0.019004 0.298E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.656769 GB ] [ VIRT MEM : 8.627277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.744855 s ] [ CPU TIME: 3958.980497 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.654320 GB ] [ VIRT MEM : 8.622688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.745630 s ] [ CPU TIME: 3959.036541 s ] <<<<< ..
* Energy of state 1 -217.2394638318284
* S^2 of state 1 0.1900408614610778E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.656425 GB ] [ VIRT MEM : 8.622688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.998681 s ] [ CPU TIME: 3971.082080 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.656425 GB ] [ VIRT MEM : 8.622688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.999095 s ] [ CPU TIME: 3971.112181 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 80
* pt2_n_tasks_max 2
* PT2 Energy denominator -217.2394638318284
.. >>>>> [ RES MEM : 2.653965 GB ] [ VIRT MEM : 8.618099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.010603 s ] [ CPU TIME: 3971.936741 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.653965 GB ] [ VIRT MEM : 8.618099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.011012 s ] [ CPU TIME: 3971.966444 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 80
* pt2_n_tasks_max 2
* Number of tasks 10606
* Number of fragmented tasks 366
* Number of threads for PT2 72
* Memory (Gb) 0.1179511129856110
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4907784413 0.107E-02 1.6861911162 0.0414129436 8.9093
8 -217.4901471063 0.399E-03 1.6848373034 0.0412712949 9.9959
10 -217.4898613280 0.355E-03 1.6833646135 0.0412208687 11.2780
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.763729 GB ] [ VIRT MEM : 8.720016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.466627 s ] [ CPU TIME: 4786.213660 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.763729 GB ] [ VIRT MEM : 8.720016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.467040 s ] [ CPU TIME: 4786.243519 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 80
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6426481842203388
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.23946383
# PT2 -0.25037379 0.00032152
# rPT2 -0.24046411 0.00030879
#
# E+PT2 -217.48983763 0.00032152
# E+rPT2 -217.47992794 0.00030879
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.900408614610778E-002
E = -217.239463831828
Variance = 1.68369412218151
PT norm = 0.203004063087201
PT2 = -0.250373794354349
rPT2 = -0.240464112082739
E+PT2 = -217.489837626183 +/- 3.215172406263218E-004
E+rPT2 = -217.479927943911 +/- 3.087917327205612E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1315.99038140419
Vee = 440.048389555714
Vecp = 0.000000000000000E+000
T = 273.425508610625
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3100 -217.48042043
-0.3791 -217.48116168
-0.4442 -217.47889762
-0.5051 -217.47543519
-0.5558 -217.47320279
-0.5951 -217.47166115
-0.6226 -217.47011863
=========== ===================
* Number of unique alpha determinants 3459
* Number of unique beta determinants 3459
.. >>>>> [ RES MEM : 2.768166 GB ] [ VIRT MEM : 8.720016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.565067 s ] [ CPU TIME: 4793.147315 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20480
* Number of threads for diagonalization 72
* Memory(Gb) 0.3750364482402802E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.2394747397 0.019010 0.126E-01
2 -217.3024070804 0.013263 0.550E-03
3 -217.3032763913 0.012786 0.111E-03
4 -217.3033902599 0.012905 0.176E-05
5 -217.3033970339 0.012888 0.650E-07
6 -217.3033973377 0.012888 0.428E-08
7 -217.3033973581 0.012888 0.238E-09
8 -217.3033973592 0.012888 0.125E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.790260 GB ] [ VIRT MEM : 8.743809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.932455 s ] [ CPU TIME: 4819.339041 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.782143 GB ] [ VIRT MEM : 8.729939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.933991 s ] [ CPU TIME: 4819.450784 s ] <<<<< ..
* Energy of state 1 -217.3033973592303
* S^2 of state 1 0.1288806185039184E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.786934 GB ] [ VIRT MEM : 8.729939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.298867 s ] [ CPU TIME: 4836.258139 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.786934 GB ] [ VIRT MEM : 8.729939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.299303 s ] [ CPU TIME: 4836.289812 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 88
* pt2_n_tasks_max 3
* PT2 Energy denominator -217.3033973592303
.. >>>>> [ RES MEM : 2.786613 GB ] [ VIRT MEM : 8.726032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.312258 s ] [ CPU TIME: 4837.218879 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.786613 GB ] [ VIRT MEM : 8.726032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.312700 s ] [ CPU TIME: 4837.250755 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 88
* pt2_n_tasks_max 3
* Number of tasks 21388
* Number of fragmented tasks 454
* Number of threads for PT2 72
* Memory (Gb) 0.2288916766643524
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4871700133 0.971E-03 1.3417869447 0.0277462884 11.8264
8 -217.4874949254 0.498E-03 1.3448758441 0.0277697037 13.9427
9 -217.4873823294 0.453E-03 1.3435953858 0.0277604966 15.3582
11 -217.4872643118 0.392E-03 1.3416356324 0.0277584896 16.4523
12 -217.4873281256 0.363E-03 1.3421625175 0.0277663592 17.7695
14 -217.4870421202 0.364E-03 1.3395222753 0.0277366572 20.0825
15 -217.4871406348 0.353E-03 1.3405668525 0.0277465074 21.2980
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.976223 GB ] [ VIRT MEM : 8.893181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.480821 s ] [ CPU TIME: 6418.357402 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.976223 GB ] [ VIRT MEM : 8.893181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.481279 s ] [ CPU TIME: 6418.390631 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 88
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7352616156488362
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.30339736
# PT2 -0.18368295 0.00033578
# rPT2 -0.17872492 0.00032671
#
# E+PT2 -217.48708031 0.00033578
# E+rPT2 -217.48212228 0.00032671
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 1.288806185039184E-002
E = -217.303397359230
Variance = 1.33993935376531
PT norm = 0.166556579684768
PT2 = -0.183682946286185
rPT2 = -0.178724921399275
E+PT2 = -217.487080305516 +/- 3.357783835583740E-004
E+rPT2 = -217.482122280630 +/- 3.267149532518110E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1315.91555282411
Vee = 439.896276882377
Vecp = 0.000000000000000E+000
T = 273.438859176482
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2405 -217.48847453
-0.3100 -217.48485878
-0.3791 -217.48383408
-0.4442 -217.48187652
-0.5051 -217.47916670
-0.5558 -217.47717821
-0.5951 -217.47570872
=========== ===================
* Number of unique alpha determinants 6409
* Number of unique beta determinants 6409
.. >>>>> [ RES MEM : 2.978916 GB ] [ VIRT MEM : 8.893181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.666045 s ] [ CPU TIME: 6431.543574 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 40960
* Number of threads for diagonalization 72
* Memory(Gb) 0.7337904721498489E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.3033980181 0.012888 0.914E-02
2 -217.3518891737 0.006922 0.375E-03
3 -217.3527996435 0.006595 0.102E-03
4 -217.3529001097 0.006636 0.331E-05
5 -217.3529109298 0.006625 0.138E-06
6 -217.3529116272 0.006624 0.100E-07
7 -217.3529116815 0.006625 0.842E-09
8 -217.3529116861 0.006625 0.729E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.016251 GB ] [ VIRT MEM : 8.945694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.733830 s ] [ CPU TIME: 6508.219231 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.999958 GB ] [ VIRT MEM : 8.917854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.736427 s ] [ CPU TIME: 6508.405771 s ] <<<<< ..
* Energy of state 1 -217.3529116860769
* S^2 of state 1 0.6624631589821456E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.988178 GB ] [ VIRT MEM : 8.900101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.314676 s ] [ CPU TIME: 6534.020616 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.988178 GB ] [ VIRT MEM : 8.900101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.315158 s ] [ CPU TIME: 6534.055774 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 93
* pt2_n_tasks_max 5
* PT2 Energy denominator -217.3529116860769
.. >>>>> [ RES MEM : 2.993061 GB ] [ VIRT MEM : 8.905006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.332829 s ] [ CPU TIME: 6535.323831 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.993061 GB ] [ VIRT MEM : 8.905006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.333273 s ] [ CPU TIME: 6535.357004 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 93
* pt2_n_tasks_max 5
* Number of tasks 50359
* Number of fragmented tasks 7851
* Number of threads for PT2 72
* Memory (Gb) 0.4507724761962891
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4855002706 0.115E-02 1.0547397503 0.0182021339 14.4332
6 -217.4862536937 0.735E-03 1.0616378625 0.0182793514 15.8651
7 -217.4865751310 0.701E-03 1.0644898028 0.0183135151 17.6591
8 -217.4864369380 0.685E-03 1.0634801304 0.0182923426 19.7690
9 -217.4865643578 0.616E-03 1.0634493284 0.0183270543 21.4511
10 -217.4866679523 0.630E-03 1.0640918515 0.0183456897 22.9902
12 -217.4868757045 0.563E-03 1.0667059745 0.0183579063 25.3141
13 -217.4866101804 0.583E-03 1.0637728803 0.0183349541 26.5396
14 -217.4867468043 0.495E-03 1.0649511832 0.0183521927 28.4021
17 -217.4867461031 0.405E-03 1.0645339024 0.0183567058 30.6403
19 -217.4865093429 0.400E-03 1.0627037463 0.0183255150 33.1517
20 -217.4864977568 0.379E-03 1.0628421943 0.0183195785 34.9943
22 -217.4862473975 0.397E-03 1.0609697353 0.0182863060 37.0042
23 -217.4862787286 0.381E-03 1.0616025249 0.0182846620 38.2773
25 -217.4861878777 0.383E-03 1.0603086694 0.0182792528 39.8310
27 -217.4863214571 0.381E-03 1.0614858775 0.0182960667 42.9442
28 -217.4863323499 0.368E-03 1.0614439830 0.0183000069 44.2781
29 -217.4863214934 0.356E-03 1.0615004856 0.0182963464 45.6132
30 -217.4863128283 0.343E-03 1.0611383590 0.0182986613 47.0801
31 -217.4862672720 0.335E-03 1.0606746772 0.0182944131 48.2543
32 -217.4863619173 0.298E-03 1.0615093927 0.0183046051 49.9481
34 -217.4862523965 0.297E-03 1.0606041491 0.0182907022 52.5232
36 -217.4863804739 0.287E-03 1.0614850402 0.0183107397 54.0341
37 -217.4864018139 0.280E-03 1.0618169994 0.0183109354 55.4521
39 -217.4864355162 0.276E-03 1.0622392249 0.0183130517 57.2162
41 -217.4863820739 0.265E-03 1.0617071020 0.0183077235 59.0018
42 -217.4864211666 0.249E-03 1.0618803720 0.0183144077 60.7345
43 -217.4864214621 0.243E-03 1.0619014429 0.0183139909 61.8225
45 -217.4864148710 0.223E-03 1.0619382118 0.0183120153 63.2657
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.309147 GB ] [ VIRT MEM : 9.166924 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163.424331 s ] [ CPU TIME: 11108.488223 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 3.309147 GB ] [ VIRT MEM : 9.166924 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163.424817 s ] [ CPU TIME: 11108.523559 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 93
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8063683067920803
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.35291169
# PT2 -0.13348350 0.00021922
# rPT2 -0.13108342 0.00021528
#
# E+PT2 -217.48639518 0.00021922
# E+rPT2 -217.48399511 0.00021528
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 6.624631589821456E-003
E = -217.352911686077
Variance = 1.06177594220362
PT norm = 0.135312706242682
PT2 = -0.133483498554405
rPT2 = -0.131083422890944
E+PT2 = -217.486395184631 +/- 2.192166449512913E-004
E+rPT2 = -217.483995108968 +/- 2.152750601091866E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1315.78934807140
Vee = 439.735508525402
Vecp = 0.000000000000000E+000
T = 273.423908453905
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1787 -217.48914811
-0.2405 -217.48882095
-0.3100 -217.48664473
-0.3791 -217.48555457
-0.4442 -217.48394396
-0.5051 -217.48178885
-0.5558 -217.48008870
=========== ===================
* Number of unique alpha determinants 12018
* Number of unique beta determinants 12019
.. >>>>> [ RES MEM : 3.319530 GB ] [ VIRT MEM : 9.174744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163.921613 s ] [ CPU TIME: 11144.149464 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 81920
* Number of threads for diagonalization 72
* Memory(Gb) 0.1442731469869614
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.3529138035 0.006624 0.526E-02
2 -217.3831997738 0.003103 0.220E-03
3 -217.3840728115 0.002981 0.470E-04
4 -217.3841645650 0.002990 0.612E-05
5 -217.3841783523 0.002986 0.290E-06
6 -217.3841798292 0.002987 0.312E-07
7 -217.3841800007 0.002987 0.484E-08
8 -217.3841800252 0.002988 0.639E-09
9 -217.3841800286 0.002988 0.757E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.408459 GB ] [ VIRT MEM : 9.276997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 167.885101 s ] [ CPU TIME: 11428.785032 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.371864 GB ] [ VIRT MEM : 9.221325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 167.890236 s ] [ CPU TIME: 11429.154284 s ] <<<<< ..
* Energy of state 1 -217.3841800286133
* S^2 of state 1 0.2987624983994632E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.342064 GB ] [ VIRT MEM : 9.186127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168.905846 s ] [ CPU TIME: 11472.162051 s ] <<<<< ..
* Number of generators 81918
.. >>>>> [ RES MEM : 3.342064 GB ] [ VIRT MEM : 9.186127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168.906449 s ] [ CPU TIME: 11472.204981 s ] <<<<< ..
* Number of selectors 81918
* Number of comb teeth 96
* pt2_n_tasks_max 9
* PT2 Energy denominator -217.3841800286133
.. >>>>> [ RES MEM : 3.353699 GB ] [ VIRT MEM : 9.195915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168.938119 s ] [ CPU TIME: 11474.479320 s ] <<<<< ..
* Number of generators 81918
.. >>>>> [ RES MEM : 3.353699 GB ] [ VIRT MEM : 9.195915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168.938700 s ] [ CPU TIME: 11474.521295 s ] <<<<< ..
* Number of selectors 81918
* Number of comb teeth 96
* pt2_n_tasks_max 9
* Number of tasks 104330
* Number of fragmented tasks 9514
* Number of threads for PT2 72
* Memory (Gb) 0.8945338124781848
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4875115699 0.616E-03 0.8733938030 0.0131404454 19.3853
4 -217.4877309909 0.478E-03 0.8769640060 0.0131440921 22.5934
5 -217.4872443393 0.597E-03 0.8695218582 0.0131393899 24.7401
6 -217.4869197152 0.590E-03 0.8667723282 0.0130987333 28.8222
7 -217.4863718743 0.756E-03 0.8618738230 0.0130314441 30.9464
8 -217.4866286771 0.662E-03 0.8636990850 0.0130712785 33.8742
9 -217.4864691759 0.604E-03 0.8626607029 0.0130473476 36.5994
10 -217.4864774055 0.515E-03 0.8626190110 0.0130495275 38.1614
11 -217.4862144591 0.537E-03 0.8601829967 0.0130187735 39.3632
12 -217.4863216398 0.501E-03 0.8610054027 0.0130341377 43.1373
14 -217.4864579322 0.465E-03 0.8635093781 0.0130323363 46.9394
15 -217.4863763293 0.441E-03 0.8625750198 0.0130248436 48.3982
17 -217.4863775691 0.395E-03 0.8632747532 0.0130168322 51.9531
18 -217.4862604488 0.408E-03 0.8622085007 0.0130036376 54.0773
20 -217.4862608963 0.375E-03 0.8623071110 0.0130011016 58.7664
23 -217.4861370705 0.334E-03 0.8612446127 0.0129874598 62.9961
24 -217.4859807068 0.357E-03 0.8596312590 0.0129716104 64.2922
25 -217.4859424503 0.344E-03 0.8593168195 0.0129681442 65.4972
27 -217.4860743741 0.308E-03 0.8606819820 0.0129811730 68.8612
28 -217.4860228613 0.301E-03 0.8602046114 0.0129749671 71.3501
29 -217.4860318219 0.290E-03 0.8602851308 0.0129761808 75.7880
31 -217.4861097178 0.280E-03 0.8612541644 0.0129802099 78.0201
32 -217.4861091782 0.271E-03 0.8612706857 0.0129797590 79.9752
33 -217.4860790212 0.264E-03 0.8609522297 0.0129765898 83.2563
34 -217.4861562897 0.249E-03 0.8617610684 0.0129827416 84.3351
35 -217.4861741304 0.242E-03 0.8623672376 0.0129793452 85.6782
37 -217.4861879022 0.229E-03 0.8622242865 0.0129848568 88.7552
38 -217.4862096493 0.223E-03 0.8624232699 0.0129879319 90.0852
39 -217.4862466221 0.221E-03 0.8628578621 0.0129914763 91.5602
41 -217.4862667008 0.205E-03 0.8633912414 0.0129897327 95.1076
43 -217.4862486376 0.195E-03 0.8634129954 0.0129859789 98.2391
44 -217.4862589916 0.191E-03 0.8634853420 0.0129875946 101.3488
47 -217.4862480290 0.177E-03 0.8639210590 0.0129788839 104.8169
49 -217.4862969286 0.173E-03 0.8647481150 0.0129796492 106.4477
50 -217.4863014248 0.170E-03 0.8648137295 0.0129798430 109.0714
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.167721 GB ] [ VIRT MEM : 9.865757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 278.316969 s ] [ CPU TIME: 19296.246646 s ] <<<<< ..
* Number of generators 81918
.. >>>>> [ RES MEM : 4.167721 GB ] [ VIRT MEM : 9.865757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 278.317561 s ] [ CPU TIME: 19296.288973 s ] <<<<< ..
* Number of selectors 81918
* Number of comb teeth 96
* pt2_n_tasks_max 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8513020501038526
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.38418003
# PT2 -0.10212140 0.00016996
# rPT2 -0.10081286 0.00016778
#
# E+PT2 -217.48630142 0.00016996
# E+rPT2 -217.48499289 0.00016778
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 2.987624983994632E-003
E = -217.384180028613
Variance = 0.864813729473852
PT norm = 0.113929113848310
PT2 = -0.102121396176642
rPT2 = -0.100812861069370
E+PT2 = -217.486301424790 +/- 1.699592309102940E-004
E+rPT2 = -217.484992889683 +/- 1.677814539822687E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1315.63728714579
Vee = 439.590329939620
Vecp = 0.000000000000000E+000
T = 273.385757771536
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1311 -217.48831589
-0.1787 -217.48877662
-0.2405 -217.48871986
-0.3100 -217.48728171
-0.3791 -217.48637898
-0.4442 -217.48508061
-0.5051 -217.48334266
=========== ===================
* Number of unique beta determinants 24178
* Number of unique alpha determinants 24186
.. >>>>> [ RES MEM : 4.169834 GB ] [ VIRT MEM : 9.863159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 280.237040 s ] [ CPU TIME: 19433.587153 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 163840
* Number of threads for diagonalization 72
* Memory(Gb) 0.2888589315116405
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.3841808354 0.002988 0.254E-02
2 -217.3993588111 0.001429 0.153E-03
3 -217.4001147425 0.001404 0.169E-04
4 -217.4002060168 0.001414 0.268E-05
5 -217.4002193571 0.001419 0.525E-06
6 -217.4002215919 0.001419 0.108E-06
7 -217.4002220363 0.001420 0.149E-07
8 -217.4002221223 0.001420 0.278E-08
9 -217.4002221385 0.001420 0.509E-09
10 -217.4002221416 0.001419 0.895E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.361687 GB ] [ VIRT MEM : 10.086826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 297.263755 s ] [ CPU TIME: 20649.162052 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.281269 GB ] [ VIRT MEM : 9.975979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 297.274423 s ] [ CPU TIME: 20649.928114 s ] <<<<< ..
* Energy of state 1 -217.4002221415519
* S^2 of state 1 0.1419457323193314E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.211945 GB ] [ VIRT MEM : 9.902245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 299.153646 s ] [ CPU TIME: 20705.935298 s ] <<<<< ..
* Number of generators 163808
.. >>>>> [ RES MEM : 4.211945 GB ] [ VIRT MEM : 9.902245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 299.154423 s ] [ CPU TIME: 20705.991270 s ] <<<<< ..
* Number of selectors 163808
* Number of comb teeth 98
* pt2_n_tasks_max 17
* PT2 Energy denominator -217.4002221415519
.. >>>>> [ RES MEM : 4.229851 GB ] [ VIRT MEM : 9.922272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 299.216812 s ] [ CPU TIME: 20710.471687 s ] <<<<< ..
* Number of generators 163808
.. >>>>> [ RES MEM : 4.229851 GB ] [ VIRT MEM : 9.922272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 299.217582 s ] [ CPU TIME: 20710.527121 s ] <<<<< ..
* Number of selectors 163808
* Number of comb teeth 98
* pt2_n_tasks_max 17
* Number of tasks 203595
* Number of fragmented tasks 10827
* Number of threads for PT2 72
* Memory (Gb) 1.782055661678314
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4863288694 0.139E-02 0.7638123953 0.0103421510 39.0225
5 -217.4865934604 0.644E-03 0.7623123082 0.0104228123 47.2375
6 -217.4863627065 0.573E-03 0.7587274603 0.0104119192 53.5316
7 -217.4864499679 0.488E-03 0.7584406644 0.0104313889 56.8047
8 -217.4863364557 0.448E-03 0.7562628826 0.0104380181 60.9445
9 -217.4865333369 0.442E-03 0.7581690657 0.0104587207 65.3080
10 -217.4865740012 0.434E-03 0.7592915656 0.0104584864 67.9817
11 -217.4869371913 0.541E-03 0.7626993262 0.0104994759 74.6107
12 -217.4868916485 0.494E-03 0.7616874273 0.0104990025 81.4181
14 -217.4865965265 0.449E-03 0.7588636373 0.0104671045 84.8165
15 -217.4865291488 0.423E-03 0.7585849192 0.0104551340 87.5675
17 -217.4866547136 0.383E-03 0.7594683646 0.0104695519 90.2475
18 -217.4865715112 0.307E-03 0.7584949017 0.0104661367 94.9485
19 -217.4865762585 0.290E-03 0.7580055040 0.0104749144 100.5730
20 -217.4865146658 0.282E-03 0.7573109509 0.0104702558 103.6131
21 -217.4865318737 0.271E-03 0.7576144113 0.0104703290 105.8619
24 -217.4863711019 0.253E-03 0.7555406705 0.0104597169 108.2729
25 -217.4863224701 0.248E-03 0.7551264069 0.0104530934 113.6185
27 -217.4862716871 0.298E-03 0.7539395709 0.0104560406 120.3550
28 -217.4863541776 0.299E-03 0.7547354054 0.0104640496 123.1615
29 -217.4863676636 0.289E-03 0.7552889227 0.0104609817 129.0105
30 -217.4864178363 0.284E-03 0.7553261455 0.0104714121 130.6485
31 -217.4863407484 0.291E-03 0.7547374805 0.0104606382 134.7319
32 -217.4863776726 0.284E-03 0.7554811496 0.0104599918 140.7725
34 -217.4863020775 0.257E-03 0.7542120934 0.0104587792 142.6348
35 -217.4862934428 0.249E-03 0.7539822504 0.0104584659 146.3165
36 -217.4863135851 0.243E-03 0.7542696803 0.0104594243 151.1255
39 -217.4862928817 0.230E-03 0.7540062840 0.0104583461 154.1316
40 -217.4863265713 0.223E-03 0.7544477389 0.0104599733 155.7500
41 -217.4862984805 0.220E-03 0.7543492631 0.0104543772 160.1525
42 -217.4862857022 0.215E-03 0.7542481399 0.0104527142 161.9555
43 -217.4862586780 0.211E-03 0.7540303456 0.0104494711 166.6375
45 -217.4862050499 0.209E-03 0.7537369822 0.0104399598 169.7065
46 -217.4861689233 0.202E-03 0.7533779833 0.0104363944 174.5475
47 -217.4861660904 0.198E-03 0.7534111694 0.0104352811 177.6667
49 -217.4861899862 0.190E-03 0.7538776908 0.0104353863 182.0375
51 -217.4862441762 0.187E-03 0.7545797127 0.0104385063 186.3656
54 -217.4862162983 0.175E-03 0.7545911806 0.0104306580 191.0316
56 -217.4862468055 0.168E-03 0.7553174753 0.0104293823 197.1224
58 -217.4861619816 0.172E-03 0.7544461837 0.0104208773 199.2986
61 -217.4862339411 0.163E-03 0.7553482385 0.0104269331 203.1745
63 -217.4862635021 0.167E-03 0.7556990214 0.0104283072 204.3139
67 -217.4862651252 0.166E-03 0.7557128243 0.0104282736 210.9426
69 -217.4862015920 0.165E-03 0.7548690118 0.0104249389 216.1095
73 -217.4861340272 0.167E-03 0.7539340059 0.0104206471 222.6809
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.919254 GB ] [ VIRT MEM : 10.382183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 522.475483 s ] [ CPU TIME: 36681.324885 s ] <<<<< ..
* Number of generators 163808
.. >>>>> [ RES MEM : 4.919254 GB ] [ VIRT MEM : 10.382183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 522.476258 s ] [ CPU TIME: 36681.380246 s ] <<<<< ..
* Number of selectors 163808
* Number of comb teeth 98
* pt2_n_tasks_max 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8746348886902969
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.40022214
# PT2 -0.08591189 0.00016699
# rPT2 -0.08502586 0.00016527
#
# E+PT2 -217.48613403 0.00016699
# E+rPT2 -217.48524800 0.00016527
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 1.419457323193314E-003
E = -217.400222141552
Variance = 0.753934005931518
PT norm = 0.102081570931795
PT2 = -8.591188569625624E-002
rPT2 = -8.502586120028212E-002
E+PT2 = -217.486134027248 +/- 1.669923951965371E-004
E+rPT2 = -217.485248002752 +/- 1.652701730431481E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1315.59296447132
Vee = 439.517403991321
Vecp = 0.000000000000000E+000
T = 273.398318932432
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1008 -217.48662199
-0.1311 -217.48770021
-0.1787 -217.48832611
-0.2405 -217.48844267
-0.3100 -217.48741406
-0.3791 -217.48668769
-0.4442 -217.48562266
=========== ===================
* Number of unique beta determinants 49896
* Number of unique alpha determinants 49233
.. >>>>> [ RES MEM : 4.973076 GB ] [ VIRT MEM : 10.433472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.847386 s ] [ CPU TIME: 37066.779814 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 327680
* Number of threads for diagonalization 72
* Memory(Gb) 0.5820954181253910
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.4002223508 0.001420 0.999E-03
2 -217.4064077519 0.001107 0.944E-04
3 -217.4067922364 0.001184 0.139E-04
4 -217.4068598158 0.001217 0.395E-05
5 -217.4068727773 0.001220 0.873E-06
6 -217.4068757183 0.001220 0.182E-06
7 -217.4068765907 0.001220 0.520E-07
8 -217.4068768720 0.001219 0.151E-07
9 -217.4068769677 0.001219 0.542E-08
10 -217.4068770001 0.001218 0.161E-08
11 -217.4068770098 0.001219 0.468E-09
12 -217.4068770125 0.001219 0.116E-09
13 -217.4068770131 0.001219 0.261E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.364849 GB ] [ VIRT MEM : 10.840221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 594.378415 s ] [ CPU TIME: 41737.054644 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.013340 GB ] [ VIRT MEM : 10.472534 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 594.431656 s ] [ CPU TIME: 41740.879960 s ] <<<<< ..
* Energy of state 1 -217.4068770131108
* S^2 of state 1 0.1218795036778215E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.016808 GB ] [ VIRT MEM : 10.472534 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 598.012611 s ] [ CPU TIME: 41816.790201 s ] <<<<< ..
* Number of generators 327570
.. >>>>> [ RES MEM : 5.016808 GB ] [ VIRT MEM : 10.472534 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 598.013741 s ] [ CPU TIME: 41816.871742 s ] <<<<< ..
* Number of selectors 327570
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -217.4068770131108
.. >>>>> [ RES MEM : 5.060612 GB ] [ VIRT MEM : 10.516979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 598.153033 s ] [ CPU TIME: 41826.875018 s ] <<<<< ..
* Number of generators 327570
.. >>>>> [ RES MEM : 5.060612 GB ] [ VIRT MEM : 10.516979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 598.154163 s ] [ CPU TIME: 41826.956614 s ] <<<<< ..
* Number of selectors 327570
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 388474
* Number of fragmented tasks 11026
* Number of threads for PT2 72
* Memory (Gb) 3.557098812982440
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4847816596 0.485E-03 0.6965845815 0.0092267454 67.7704
5 -217.4856775785 0.645E-03 0.7031766698 0.0093484022 99.5164
6 -217.4858806685 0.637E-03 0.7058244355 0.0093596599 101.4973
8 -217.4859775876 0.608E-03 0.7067128226 0.0093743592 109.0265
9 -217.4858733199 0.544E-03 0.7054345813 0.0093681901 124.3601
11 -217.4858270773 0.521E-03 0.7041197096 0.0093715139 133.2535
13 -217.4854930172 0.505E-03 0.7010568296 0.0093320801 148.8200
18 -217.4855451945 0.324E-03 0.7008396919 0.0093519261 164.2904
19 -217.4855999603 0.310E-03 0.7013655787 0.0093603150 168.8295
20 -217.4856545680 0.299E-03 0.7013280804 0.0093729575 173.3266
21 -217.4857378107 0.296E-03 0.7021174748 0.0093814097 184.1875
24 -217.4860019140 0.332E-03 0.7047649817 0.0094078172 201.3455
28 -217.4859565981 0.292E-03 0.7045659752 0.0093975874 219.8196
32 -217.4860248246 0.299E-03 0.7050961120 0.0094081230 232.8839
33 -217.4860334148 0.290E-03 0.7050572255 0.0094098541 242.5377
34 -217.4860529239 0.266E-03 0.7052887260 0.0094112652 247.2677
35 -217.4860711541 0.259E-03 0.7055143496 0.0094121875 253.9684
40 -217.4861375704 0.223E-03 0.7061599056 0.0094181091 268.0850
42 -217.4861582604 0.215E-03 0.7063608575 0.0094187248 277.2601
43 -217.4862361830 0.224E-03 0.7071917700 0.0094253166 286.0654
48 -217.4862146233 0.217E-03 0.7070912085 0.0094221607 288.1505
49 -217.4862452885 0.205E-03 0.7074208271 0.0094246500 304.0485
50 -217.4862130004 0.200E-03 0.7071174875 0.0094207094 305.5164
52 -217.4862216247 0.194E-03 0.7070624626 0.0094232407 317.0974
56 -217.4862170440 0.180E-03 0.7072031036 0.0094197266 323.4754
58 -217.4862723101 0.178E-03 0.7077768307 0.0094253840 331.4284
62 -217.4863386970 0.176E-03 0.7079528319 0.0094383750 334.7135
65 -217.4863228594 0.169E-03 0.7078916957 0.0094352237 340.3494
69 -217.4863359774 0.165E-03 0.7082336837 0.0094337288 356.6414
74 -217.4863275169 0.156E-03 0.7080650515 0.0094344663 362.7524
75 -217.4863125595 0.154E-03 0.7079136631 0.0094328491 370.8939
77 -217.4863273756 0.154E-03 0.7080764777 0.0094345827 377.1706
81 -217.4863090265 0.148E-03 0.7078399200 0.0094334000 378.2694
84 -217.4862703006 0.135E-03 0.7075684397 0.0094281738 394.9261
86 -217.4862527680 0.133E-03 0.7075083247 0.0094249855 399.6135
90 -217.4862418693 0.128E-03 0.7073459722 0.0094244649 408.4381
91 -217.4862437549 0.127E-03 0.7074493722 0.0094235736 411.9858
94 -217.4862565194 0.122E-03 0.7076444022 0.0094238518 427.6407
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.744297 GB ] [ VIRT MEM : 10.756836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1026.913804 s ] [ CPU TIME: 72520.148133 s ] <<<<< ..
* Number of generators 327570
.. >>>>> [ RES MEM : 5.744297 GB ] [ VIRT MEM : 10.756836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1026.914952 s ] [ CPU TIME: 72520.229722 s ] <<<<< ..
* Number of selectors 327570
* Number of comb teeth 100
* pt2_n_tasks_max 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8841158936116140
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.40687701
# PT2 -0.07936590 0.00012159
# rPT2 -0.07862504 0.00012045
#
# E+PT2 -217.48624292 0.00012159
# E+rPT2 -217.48550205 0.00012045
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 1.218795036778215E-003
E = -217.406877013111
Variance = 0.707483022879166
PT norm = 9.707096260996424E-002
PT2 = -7.936590446621666E-002
rPT2 = -7.862503867047191E-002
E+PT2 = -217.486242917577 +/- 1.215855437782393E-004
E+rPT2 = -217.485502051781 +/- 1.204505655876907E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1315.55869768048
Vee = 439.473899256488
Vecp = 0.000000000000000E+000
T = 273.400902004861
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0850 -217.48862268
-0.1008 -217.48715729
-0.1311 -217.48770177
-0.1787 -217.48821508
-0.2405 -217.48834726
-0.3100 -217.48751017
-0.3791 -217.48688599
=========== ===================
* Number of unique beta determinants 101873
* Number of unique alpha determinants 100991
.. >>>>> [ RES MEM : 5.903786 GB ] [ VIRT MEM : 10.918110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1041.100508 s ] [ CPU TIME: 73536.653515 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 655360
* Number of threads for diagonalization 72
* Memory(Gb) 1.170213855803013
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.4068770179 0.001219 0.371E-03
2 -217.4093415039 0.001342 0.329E-04
3 -217.4094609050 0.001387 0.613E-05
4 -217.4094881177 0.001394 0.189E-05
5 -217.4094940812 0.001390 0.405E-06
6 -217.4094955155 0.001389 0.748E-07
7 -217.4094959118 0.001388 0.210E-07
8 -217.4094960344 0.001388 0.602E-08
9 -217.4094960725 0.001388 0.217E-08
10 -217.4094960858 0.001388 0.669E-09
11 -217.4094960902 0.001388 0.226E-09
12 -217.4094960916 0.001388 0.708E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.179569 GB ] [ VIRT MEM : 11.252083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1205.269751 s ] [ CPU TIME: 85015.885030 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.505894 GB ] [ VIRT MEM : 10.518185 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1205.352625 s ] [ CPU TIME: 85021.073266 s ] <<<<< ..
* Energy of state 1 -217.4094960916141
* S^2 of state 1 0.1388007124439417E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.499504 GB ] [ VIRT MEM : 10.509037 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1212.448085 s ] [ CPU TIME: 85143.489082 s ] <<<<< ..
* Number of generators 655085
.. >>>>> [ RES MEM : 5.499504 GB ] [ VIRT MEM : 10.509037 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1212.449981 s ] [ CPU TIME: 85143.625578 s ] <<<<< ..
* Number of selectors 655085
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -217.4094960916141
.. >>>>> [ RES MEM : 5.593975 GB ] [ VIRT MEM : 10.606716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1212.792044 s ] [ CPU TIME: 85168.193017 s ] <<<<< ..
* Number of generators 655085
.. >>>>> [ RES MEM : 5.593975 GB ] [ VIRT MEM : 10.606716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1212.793895 s ] [ CPU TIME: 85168.326291 s ] <<<<< ..
* Number of selectors 655085
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 768399
* Number of fragmented tasks 11208
* Number of threads for PT2 72
* Memory (Gb) 7.107221528701484
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4859177164 0.132E-02 0.6922775226 0.0089236704 140.7990
4 -217.4861337542 0.918E-03 0.6913749010 0.0089865458 162.2627
5 -217.4863702662 0.748E-03 0.6936772500 0.0090103586 167.1071
6 -217.4866914938 0.691E-03 0.6961419620 0.0090538845 184.9966
7 -217.4865154643 0.607E-03 0.6930842569 0.0090505516 199.1158
8 -217.4864391745 0.553E-03 0.6916810879 0.0090546602 207.3139
9 -217.4859689290 0.687E-03 0.6870547190 0.0090028499 226.5069
11 -217.4860652785 0.570E-03 0.6875797496 0.0090170119 247.8607
13 -217.4858510293 0.513E-03 0.6858741523 0.0089856222 255.0978
14 -217.4857830546 0.472E-03 0.6847764175 0.0089859046 258.7367
15 -217.4858847008 0.451E-03 0.6856277303 0.0090005312 279.3665
17 -217.4858338491 0.437E-03 0.6861771462 0.0089840360 292.2201
19 -217.4860779012 0.443E-03 0.6883029654 0.0090095178 297.3643
20 -217.4860773766 0.420E-03 0.6880756492 0.0090129986 309.6668
21 -217.4861481239 0.392E-03 0.6885488217 0.0090229306 324.5019
24 -217.4862736313 0.389E-03 0.6896606784 0.0090367655 334.2467
28 -217.4860646533 0.334E-03 0.6876357875 0.0090154613 354.2097
29 -217.4860974225 0.324E-03 0.6880068430 0.0090187350 375.3168
30 -217.4861723575 0.322E-03 0.6888902661 0.0090250196 381.8978
31 -217.4860916548 0.322E-03 0.6883571850 0.0090132551 401.7367
32 -217.4861223710 0.313E-03 0.6885744652 0.0090176271 420.5209
33 -217.4861612340 0.306E-03 0.6890788639 0.0090211522 437.5147
35 -217.4862973556 0.282E-03 0.6909510832 0.0090300850 440.2397
36 -217.4862932113 0.275E-03 0.6907117856 0.0090316311 458.5128
38 -217.4862699446 0.253E-03 0.6902572935 0.0090324846 464.4747
42 -217.4862463125 0.228E-03 0.6901084407 0.0090281412 469.6437
43 -217.4862246703 0.224E-03 0.6899621997 0.0090248331 535.0228
50 -217.4861367708 0.202E-03 0.6887335630 0.0090179725 537.3948
54 -217.4862171579 0.189E-03 0.6896104929 0.0090263684 552.4177
60 -217.4862589347 0.171E-03 0.6901410649 0.0090289392 579.2103
63 -217.4862238983 0.163E-03 0.6895988413 0.0090279416 587.6797
69 -217.4862190299 0.150E-03 0.6895186705 0.0090276157 614.2747
70 -217.4862400649 0.150E-03 0.6897053438 0.0090303086 616.9599
75 -217.4862795538 0.138E-03 0.6899542847 0.0090358701 631.4466
81 -217.4863519669 0.136E-03 0.6906823235 0.0090428269 669.4591
84 -217.4863707155 0.132E-03 0.6907965627 0.0090460909 721.1662
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.307884 GB ] [ VIRT MEM : 10.887711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1936.259751 s ] [ CPU TIME: 136951.040416 s ] <<<<< ..
* Number of generators 655085
.. >>>>> [ RES MEM : 6.307884 GB ] [ VIRT MEM : 10.887711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1936.261572 s ] [ CPU TIME: 136951.171348 s ] <<<<< ..
* Number of selectors 655085
* Number of comb teeth 100
* pt2_n_tasks_max 66
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8877811337808567
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.40949609
# PT2 -0.07684363 0.00012681
# rPT2 -0.07615497 0.00012567
#
# E+PT2 -217.48633972 0.00012681
# E+rPT2 -217.48565106 0.00012567
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 1.388007124439417E-003
E = -217.409496091614
Variance = 0.690428376912485
PT norm = 9.509395510527678E-002
PT2 = -7.684362710196269E-002
rPT2 = -7.615496836209880E-002
E+PT2 = -217.486339718716 +/- 1.268094305280070E-004
E+rPT2 = -217.485651059976 +/- 1.256729872610280E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1315.55487434197
Vee = 439.463546568000
Vecp = 0.000000000000000E+000
T = 273.404812276337
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0786 -217.49024515
-0.0850 -217.48900709
-0.1008 -217.48749127
-0.1311 -217.48778495
-0.1787 -217.48820548
-0.2405 -217.48832535
-0.3100 -217.48759117
=========== ===================
* Number of unique beta determinants 199920
* Number of unique alpha determinants 198445
.. >>>>> [ RES MEM : 6.363293 GB ] [ VIRT MEM : 11.088799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1972.560302 s ] [ CPU TIME: 139526.429482 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1310720
* Number of threads for diagonalization 72
* Memory(Gb) 2.329000536352396
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.4094960968 0.001388 0.196E-03
2 -217.4108617343 0.001580 0.127E-04
3 -217.4109022747 0.001605 0.273E-05
4 -217.4109099097 0.001615 0.605E-06
5 -217.4109116965 0.001617 0.109E-06
6 -217.4109121710 0.001618 0.187E-07
7 -217.4109122948 0.001618 0.653E-08
8 -217.4109123331 0.001617 0.214E-08
9 -217.4109123464 0.001617 0.726E-09
10 -217.4109123512 0.001617 0.245E-09
11 -217.4109123528 0.001617 0.824E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.908947 GB ] [ VIRT MEM : 11.810558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2357.373030 s ] [ CPU TIME: 166402.965389 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.619968 GB ] [ VIRT MEM : 10.344238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2357.516568 s ] [ CPU TIME: 166408.399450 s ] <<<<< ..
* Energy of state 1 -217.4109123527663
* S^2 of state 1 0.1616760546715014E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.626495 GB ] [ VIRT MEM : 10.351513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2371.633862 s ] [ CPU TIME: 166617.328874 s ] <<<<< ..
* Number of generators 1309802
.. >>>>> [ RES MEM : 5.626495 GB ] [ VIRT MEM : 10.351513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2371.637251 s ] [ CPU TIME: 166617.572395 s ] <<<<< ..
* Number of selectors 1309802
* Number of comb teeth 100
* pt2_n_tasks_max 131
* PT2 Energy denominator -217.4109123527663
.. >>>>> [ RES MEM : 5.772232 GB ] [ VIRT MEM : 10.498013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2372.381077 s ] [ CPU TIME: 166670.274754 s ] <<<<< ..
* Number of generators 1309802
.. >>>>> [ RES MEM : 5.772232 GB ] [ VIRT MEM : 10.498013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2372.384428 s ] [ CPU TIME: 166670.515052 s ] <<<<< ..
* Number of selectors 1309802
* Number of comb teeth 100
* pt2_n_tasks_max 131
* Number of tasks 1494592
* Number of fragmented tasks 11279
* Number of threads for PT2 72
* Memory (Gb) 14.20742170713842
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4850283654 0.118E-02 0.6690237583 0.0086851750 229.6847
4 -217.4864980224 0.179E-02 0.6821271621 0.0088477690 285.9645
5 -217.4865185709 0.126E-02 0.6842126377 0.0088273421 301.9237
6 -217.4867115148 0.103E-02 0.6859021527 0.0088534492 308.7474
7 -217.4867982067 0.871E-03 0.6873914088 0.0088583362 320.3844
8 -217.4868180524 0.750E-03 0.6871672994 0.0088669316 370.9944
9 -217.4869230505 0.667E-03 0.6874224914 0.0088857194 394.1584
10 -217.4868504085 0.609E-03 0.6852906192 0.0088957213 436.3754
12 -217.4869020026 0.522E-03 0.6858031133 0.0088996274 478.2362
14 -217.4866638290 0.465E-03 0.6831853848 0.0088779412 490.6807
15 -217.4868114640 0.457E-03 0.6837642626 0.0089051313 497.8838
18 -217.4869175337 0.394E-03 0.6853122419 0.0089073179 560.9295
19 -217.4868432177 0.380E-03 0.6845056842 0.0089004235 586.6791
23 -217.4867428654 0.328E-03 0.6840465973 0.0088849715 605.5489
24 -217.4867786746 0.316E-03 0.6845236210 0.0088876872 632.4964
28 -217.4869001925 0.289E-03 0.6856679856 0.0089001288 638.9695
29 -217.4868183957 0.291E-03 0.6844919100 0.0088957782 692.2704
30 -217.4867509146 0.289E-03 0.6838950296 0.0088873434 711.5955
31 -217.4866788891 0.284E-03 0.6831517845 0.0088808204 730.2159
32 -217.4865827773 0.291E-03 0.6824536301 0.0088678077 736.7164
34 -217.4865836539 0.262E-03 0.6820441512 0.0088730732 761.8514
35 -217.4865502183 0.257E-03 0.6817583268 0.0088687262 813.8600
36 -217.4865376248 0.248E-03 0.6815659672 0.0088679683 832.1135
40 -217.4866537517 0.225E-03 0.6825554379 0.0088821889 850.6676
43 -217.4866044245 0.221E-03 0.6823030694 0.0088738122 876.5255
44 -217.4866145563 0.216E-03 0.6824475228 0.0088742419 899.0754
49 -217.4866036517 0.197E-03 0.6824098238 0.0088731559 950.6715
50 -217.4865770338 0.195E-03 0.6822456453 0.0088695802 961.6364
52 -217.4866081045 0.181E-03 0.6823644584 0.0088743972 982.8454
54 -217.4865910803 0.177E-03 0.6823781394 0.0088708849 984.1605
55 -217.4866092358 0.173E-03 0.6825521018 0.0088722199 1001.4494
62 -217.4866528836 0.159E-03 0.6832788156 0.0088737989 1022.1375
65 -217.4866236345 0.150E-03 0.6828205866 0.0088722120 1027.0135
66 -217.4866401786 0.149E-03 0.6830213710 0.0088733704 1032.1719
68 -217.4865875619 0.141E-03 0.6824926567 0.0088684008 1069.0896
70 -217.4865450846 0.141E-03 0.6820105468 0.0088643980 1081.8475
74 -217.4865616642 0.136E-03 0.6821845471 0.0088662311 1088.4761
78 -217.4865587934 0.134E-03 0.6822517642 0.0088654450 1167.0010
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.673794 GB ] [ VIRT MEM : 11.260326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3544.311102 s ] [ CPU TIME: 250432.184881 s ] <<<<< ..
* Number of generators 1309802
.. >>>>> [ RES MEM : 6.673794 GB ] [ VIRT MEM : 11.260326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3544.314353 s ] [ CPU TIME: 250432.418857 s ] <<<<< ..
* Number of selectors 1309802
* Number of comb teeth 100
* pt2_n_tasks_max 131
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8895341143350914
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.41091235
# PT2 -0.07565843 0.00012654
# rPT2 -0.07499349 0.00012542
#
# E+PT2 -217.48657078 0.00012654
# E+rPT2 -217.48590584 0.00012542
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 1.616760546715014E-003
E = -217.410912352766
Variance = 0.682361595781890
PT norm = 9.416249479476982E-002
PT2 = -7.565842527958297E-002
rPT2 = -7.499348984541153E-002
E+PT2 = -217.486570778046 +/- 1.265359585809832E-004
E+rPT2 = -217.485905842612 +/- 1.254238783037844E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1315.55499658436
Vee = 439.459430685939
Vecp = 0.000000000000000E+000
T = 273.407634139639
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0762 -217.50235646
-0.0786 -217.49359233
-0.0850 -217.49012714
-0.1008 -217.48800311
-0.1311 -217.48799967
-0.1787 -217.48830269
-0.2405 -217.48838586
=========== ===================
* Number of unique beta determinants 377212
* Number of unique alpha determinants 383370
.. >>>>> [ RES MEM : 6.746414 GB ] [ VIRT MEM : 11.826332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3635.390476 s ] [ CPU TIME: 256840.772481 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 72
* Memory(Gb) 4.609221559017897
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.4109123529 0.001617 0.121E-03
2 -217.4117815044 0.001792 0.572E-05
3 -217.4118033784 0.001803 0.128E-05
4 -217.4118063738 0.001806 0.219E-06
5 -217.4118069039 0.001805 0.260E-07
6 -217.4118070369 0.001805 0.447E-08
7 -217.4118070695 0.001805 0.155E-08
8 -217.4118070797 0.001805 0.522E-09
9 -217.4118070831 0.001805 0.173E-09
10 -217.4118070843 0.001805 0.579E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.817551 GB ] [ VIRT MEM : 14.357670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4505.174272 s ] [ CPU TIME: 317542.595897 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.356827 GB ] [ VIRT MEM : 11.426506 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4505.473665 s ] [ CPU TIME: 317549.061991 s ] <<<<< ..
* Energy of state 1 -217.4118070843276
* S^2 of state 1 0.1804746120039732E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.186924 GB ] [ VIRT MEM : 10.850040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4533.789707 s ] [ CPU TIME: 317913.443015 s ] <<<<< ..
* Number of generators 2617724
.. >>>>> [ RES MEM : 6.186924 GB ] [ VIRT MEM : 10.850040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4533.795853 s ] [ CPU TIME: 317913.884822 s ] <<<<< ..
* Number of selectors 2617724
* Number of comb teeth 100
* pt2_n_tasks_max 262
* PT2 Energy denominator -217.4118070843276
.. >>>>> [ RES MEM : 6.448574 GB ] [ VIRT MEM : 11.112251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4535.371600 s ] [ CPU TIME: 318009.950246 s ] <<<<< ..
* Number of generators 2617724
.. >>>>> [ RES MEM : 6.448574 GB ] [ VIRT MEM : 11.112251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4535.377671 s ] [ CPU TIME: 318010.386712 s ] <<<<< ..
* Number of selectors 2617724
* Number of comb teeth 100
* pt2_n_tasks_max 262
* Number of tasks 2934773
* Number of fragmented tasks 11313
* Number of threads for PT2 72
* Memory (Gb) 28.40781789079308
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4860623859 0.124E-02 0.6736238937 0.0086545867 330.9220
4 -217.4863600250 0.896E-03 0.6758262343 0.0086931809 415.4098
5 -217.4859715949 0.584E-03 0.6725041754 0.0086492761 506.2391
6 -217.4858093010 0.500E-03 0.6716879759 0.0086310747 516.7077
7 -217.4860553054 0.492E-03 0.6732052451 0.0086757342 584.0428
8 -217.4859126767 0.443E-03 0.6717894733 0.0086589736 653.7738
9 -217.4859408108 0.390E-03 0.6723341712 0.0086573862 729.6559
10 -217.4860006542 0.362E-03 0.6727505323 0.0086617248 747.0738
11 -217.4861230609 0.350E-03 0.6732493683 0.0086854561 777.3596
12 -217.4861713654 0.322E-03 0.6741135131 0.0086844630 801.4910
14 -217.4862046183 0.263E-03 0.6737291755 0.0086933149 854.2453
15 -217.4861527889 0.250E-03 0.6724369215 0.0086986861 898.0454
17 -217.4862449405 0.247E-03 0.6737598138 0.0087023011 900.0990
18 -217.4862170111 0.234E-03 0.6736688339 0.0086967195 926.7238
19 -217.4860382661 0.241E-03 0.6721092245 0.0086723813 959.3288
20 -217.4860521681 0.229E-03 0.6721396733 0.0086734567 1060.6619
24 -217.4861949396 0.243E-03 0.6738053819 0.0086837987 1121.8710
26 -217.4861000553 0.237E-03 0.6724128237 0.0086790971 1135.4329
27 -217.4860745718 0.229E-03 0.6721580096 0.0086769340 1165.6724
28 -217.4860446210 0.213E-03 0.6717372864 0.0086759850 1187.0004
29 -217.4861122882 0.217E-03 0.6723239140 0.0086834240 1321.5398
31 -217.4861968108 0.219E-03 0.6730810693 0.0086939859 1338.6638
32 -217.4861521348 0.221E-03 0.6726228474 0.0086894785 1347.7558
34 -217.4860860417 0.201E-03 0.6720873883 0.0086804820 1428.4854
35 -217.4860994186 0.196E-03 0.6724390514 0.0086788815 1466.2508
39 -217.4861876935 0.183E-03 0.6734787508 0.0086877966 1525.6009
41 -217.4862873809 0.189E-03 0.6744680785 0.0086971987 1539.9788
42 -217.4862358193 0.187E-03 0.6739833277 0.0086910383 1573.6829
43 -217.4862322875 0.183E-03 0.6739090956 0.0086904913 1618.9563
44 -217.4862456814 0.179E-03 0.6740725810 0.0086917824 1634.6648
45 -217.4862938870 0.180E-03 0.6744168684 0.0086981903 1649.0056
47 -217.4863069977 0.170E-03 0.6744399294 0.0087012202 1665.5728
48 -217.4864014099 0.178E-03 0.6753768152 0.0087106836 1702.1698
50 -217.4864616853 0.173E-03 0.6760546443 0.0087158181 1749.0098
51 -217.4864223876 0.174E-03 0.6756039776 0.0087120598 1757.4929
53 -217.4863835624 0.180E-03 0.6751105007 0.0087095216 1770.0562
54 -217.4863719274 0.177E-03 0.6748774763 0.0087100837 1780.4198
55 -217.4863774104 0.174E-03 0.6748853568 0.0087110741 1792.0423
56 -217.4864431549 0.184E-03 0.6754072410 0.0087193817 1844.0397
59 -217.4864346008 0.181E-03 0.6753357205 0.0087174621 1865.7108
61 -217.4863552608 0.179E-03 0.6743840135 0.0087114516 1886.0810
65 -217.4863084017 0.173E-03 0.6736184670 0.0087102989 1913.3878
67 -217.4863211104 0.168E-03 0.6737282109 0.0087118715 1957.2359
69 -217.4863574732 0.166E-03 0.6740905531 0.0087156418 1964.9378
72 -217.4863497631 0.163E-03 0.6740816162 0.0087142441 1987.0409
74 -217.4863185969 0.160E-03 0.6735376736 0.0087133604 2079.7639
80 -217.4862631756 0.155E-03 0.6728396289 0.0087089125 2098.3818
81 -217.4862693963 0.153E-03 0.6729032251 0.0087094658 2157.7456
89 -217.4862806536 0.139E-03 0.6729818438 0.0087110571 2238.1998
90 -217.4862947153 0.138E-03 0.6731411533 0.0087122539 2248.7179
96 -217.4863139615 0.131E-03 0.6734133639 0.0087133242 2265.0480
98 -217.4863076084 0.129E-03 0.6733301213 0.0087134864 2347.2357
109 -217.4862811645 0.119E-03 0.6730589741 0.0087106674 2370.1308
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.328960 GB ] [ VIRT MEM : 12.809036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6915.216488 s ] [ CPU TIME: 487637.453123 s ] <<<<< ..
* Number of generators 2617724
.. >>>>> [ RES MEM : 8.328960 GB ] [ VIRT MEM : 12.809036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6915.222739 s ] [ CPU TIME: 487637.896876 s ] <<<<< ..
* Number of selectors 2617724
* Number of comb teeth 100
* pt2_n_tasks_max 262
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8912085435721003
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.41180708
# PT2 -0.07447027 0.00011803
# rPT2 -0.07382720 0.00011702
#
# E+PT2 -217.48627736 0.00011803
# E+rPT2 -217.48563429 0.00011702
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 1.804746120039732E-003
E = -217.411807084328
Variance = 0.673009936670725
PT norm = 9.332965792772470E-002
PT2 = -7.447027070449154E-002
rPT2 = -7.382720437421963E-002
E+PT2 = -217.486277355032 +/- 1.180347633200619E-004
E+rPT2 = -217.485634288702 +/- 1.170155085036809E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1315.55569479672
Vee = 439.457234070695
Vecp = 0.000000000000000E+000
T = 273.409634235679
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0750 -217.46844462
-0.0762 -217.48517842
-0.0786 -217.48929865
-0.0850 -217.48922502
-0.1008 -217.48785190
-0.1311 -217.48792905
-0.1787 -217.48824199
=========== ===================
* Number of unique beta determinants 711036
* Number of unique alpha determinants 715825
.. >>>>> [ RES MEM : 7.810230 GB ] [ VIRT MEM : 13.453259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7162.831536 s ] [ CPU TIME: 504938.218526 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 72
* Memory(Gb) 9.067907728254795
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.4118070844 0.001805 0.109E-03
2 -217.4126319451 0.002026 0.438E-05
3 -217.4126495235 0.002038 0.118E-05
4 -217.4126516355 0.002041 0.125E-06
5 -217.4126519414 0.002040 0.102E-07
6 -217.4126519993 0.002040 0.163E-08
7 -217.4126520110 0.002040 0.447E-09
8 -217.4126520142 0.002040 0.150E-09
9 -217.4126520152 0.002040 0.541E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.289948 GB ] [ VIRT MEM : 19.104202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9373.397215 s ] [ CPU TIME: 658962.529268 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.446404 GB ] [ VIRT MEM : 13.086609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9373.887692 s ] [ CPU TIME: 658969.623498 s ] <<<<< ..
* Energy of state 1 -217.4126520152124
* S^2 of state 1 0.2039507051327357E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.307083 GB ] [ VIRT MEM : 12.382248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9430.583936 s ] [ CPU TIME: 659669.359468 s ] <<<<< ..
* Number of generators 5232963
.. >>>>> [ RES MEM : 7.307083 GB ] [ VIRT MEM : 12.382248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9430.595987 s ] [ CPU TIME: 659670.225267 s ] <<<<< ..
* Number of selectors 5232963
* Number of comb teeth 100
* pt2_n_tasks_max 524
* PT2 Energy denominator -217.4126520152124
.. >>>>> [ RES MEM : 8.253578 GB ] [ VIRT MEM : 13.330505 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9434.604989 s ] [ CPU TIME: 659887.065395 s ] <<<<< ..
* Number of generators 5232963
.. >>>>> [ RES MEM : 8.253578 GB ] [ VIRT MEM : 13.330505 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9434.616516 s ] [ CPU TIME: 659887.076833 s ] <<<<< ..
* Number of selectors 5232963
* Number of comb teeth 100
* pt2_n_tasks_max 524
* Number of tasks 5771738
* Number of fragmented tasks 11337
* Number of threads for PT2 72
* Memory (Gb) 41.48061693090946
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4856775310 0.405E-03 0.6611946872 0.0085142372 705.5204
4 -217.4857772806 0.293E-03 0.6622081111 0.0085252765 753.3128
5 -217.4866052049 0.871E-03 0.6703667507 0.0086110838 908.0114
6 -217.4864689718 0.716E-03 0.6688658794 0.0086058450 1090.9263
7 -217.4866125342 0.618E-03 0.6700827631 0.0086207822 1262.5064
8 -217.4867288707 0.516E-03 0.6713797447 0.0086351966 1354.0543
9 -217.4864944327 0.514E-03 0.6681438166 0.0086209523 1491.2090
10 -217.4862555735 0.505E-03 0.6663923984 0.0085894551 1564.4900
12 -217.4862008138 0.417E-03 0.6660783189 0.0085841306 1713.1413
13 -217.4860285086 0.416E-03 0.6642931988 0.0085683900 1719.4223
14 -217.4860504682 0.385E-03 0.6644314833 0.0085694160 1842.4683
15 -217.4860582443 0.358E-03 0.6640904811 0.0085793291 1904.1703
17 -217.4860417938 0.347E-03 0.6638490460 0.0085764186 1964.7559
18 -217.4860709239 0.329E-03 0.6642390987 0.0085762203 1998.7113
19 -217.4859799729 0.312E-03 0.6633041030 0.0085686823 2147.2003
20 -217.4859967477 0.296E-03 0.6636216815 0.0085693575 2231.5013
22 -217.4860028855 0.267E-03 0.6639332956 0.0085665267 2345.4039
23 -217.4860063420 0.255E-03 0.6639008754 0.0085673322 2379.9238
24 -217.4860371875 0.246E-03 0.6643975404 0.0085688732 2441.3086
27 -217.4860676536 0.255E-03 0.6651235840 0.0085688302 2594.2763
28 -217.4862546490 0.297E-03 0.6667823295 0.0085911913 2723.8123
29 -217.4862341915 0.287E-03 0.6665767575 0.0085897439 2827.4974
30 -217.4862220924 0.278E-03 0.6663428466 0.0085896416 2863.8553
31 -217.4862147889 0.269E-03 0.6664684195 0.0085878052 2934.0037
32 -217.4861864184 0.268E-03 0.6660341515 0.0085872824 2990.9323
33 -217.4861579750 0.261E-03 0.6659199009 0.0085820396 3079.0925
34 -217.4861675250 0.253E-03 0.6658550189 0.0085855532 3151.4334
36 -217.4862195275 0.242E-03 0.6661570459 0.0085929662 3169.8693
37 -217.4861596347 0.249E-03 0.6654073612 0.0085888739 3186.2243
38 -217.4861331714 0.244E-03 0.6650613340 0.0085869340 3212.4165
39 -217.4860930742 0.241E-03 0.6644261629 0.0085855246 3248.4970
40 -217.4860763586 0.235E-03 0.6641053160 0.0085869807 3301.8774
41 -217.4861248360 0.235E-03 0.6645655397 0.0085915361 3402.9393
42 -217.4861311403 0.229E-03 0.6646223464 0.0085919605 3527.9563
44 -217.4860595730 0.220E-03 0.6636673702 0.0085873471 3601.3994
45 -217.4861058173 0.220E-03 0.6641769901 0.0085915581 3644.6195
47 -217.4861438918 0.209E-03 0.6647899350 0.0085943767 3748.5672
49 -217.4862611548 0.211E-03 0.6657796035 0.0086081979 3809.9283
51 -217.4862406379 0.204E-03 0.6657817332 0.0086042819 3929.6593
53 -217.4862720661 0.196E-03 0.6658745139 0.0086097659 3937.5384
54 -217.4862365236 0.195E-03 0.6654272970 0.0086070677 3967.0443
55 -217.4862357420 0.191E-03 0.6655993202 0.0086052155 4032.4263
58 -217.4862904540 0.184E-03 0.6661695617 0.0086103928 4125.3663
65 -217.4862829321 0.163E-03 0.6661818877 0.0086088803 4222.0033
68 -217.4862176470 0.161E-03 0.6654788642 0.0086028811 4273.8367
71 -217.4861993419 0.157E-03 0.6654112985 0.0086002005 4343.5940
73 -217.4861623375 0.156E-03 0.6649849005 0.0085966248 4358.3001
74 -217.4861585914 0.154E-03 0.6649397886 0.0085961727 4432.6034
77 -217.4861866244 0.150E-03 0.6650947988 0.0086000816 4514.7557
80 -217.4862516794 0.156E-03 0.6658641791 0.0086055772 4566.2514
81 -217.4862498156 0.154E-03 0.6658781973 0.0086049054 4587.5502
83 -217.4862726171 0.150E-03 0.6661377537 0.0086064754 4598.9447
84 -217.4862360863 0.152E-03 0.6657806450 0.0086026984 4631.4786
85 -217.4862276486 0.151E-03 0.6657392013 0.0086014088 4750.0378
86 -217.4862397729 0.150E-03 0.6658623359 0.0086024317 4758.5906
87 -217.4862413128 0.148E-03 0.6658952993 0.0086021269 4767.6223
89 -217.4862292528 0.145E-03 0.6658180492 0.0086004906 4825.2593
90 -217.4862408330 0.144E-03 0.6659483131 0.0086013921 4843.1782
92 -217.4862305245 0.141E-03 0.6657772085 0.0086007530 4869.3436
95 -217.4862503148 0.141E-03 0.6659588103 0.0086023769 4906.8930
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.449581 GB ] [ VIRT MEM : 14.930920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14361.596162 s ] [ CPU TIME: 1010345.068481 s ] <<<<< ..
* Number of generators 5232963
.. >>>>> [ RES MEM : 10.449581 GB ] [ VIRT MEM : 14.930920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14361.607423 s ] [ CPU TIME: 1010345.079666 s ] <<<<< ..
* Number of selectors 5232963
* Number of comb teeth 100
* pt2_n_tasks_max 524
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8925054632817997
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.41265202
# PT2 -0.07357001 0.00013233
# rPT2 -0.07294286 0.00013121
#
# E+PT2 -217.48622202 0.00013233
# E+rPT2 -217.48559488 0.00013121
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 2.039507051327357E-003
E = -217.412652015212
Variance = 0.665836131859874
PT norm = 9.272403722811963E-002
PT2 = -7.357000670722805E-002
rPT2 = -7.294286242481686E-002
E+PT2 = -217.486222021920 +/- 1.323345663869094E-004
E+rPT2 = -217.485594877637 +/- 1.312064862032935E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1315.55721949370
Vee = 439.455689855642
Vecp = 0.000000000000000E+000
T = 273.411858216823
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0738 -217.48234415
-0.0750 -217.47419105
-0.0762 -217.48279516
-0.0786 -217.48725827
-0.0850 -217.48851152
-0.1008 -217.48768544
-0.1311 -217.48784698
=========== ===================
* Number of unique beta determinants 1211930
* Number of unique alpha determinants 1280963
.. >>>>> [ RES MEM : 10.138824 GB ] [ VIRT MEM : 16.794006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15219.185600 s ] [ CPU TIME: 1069620.834795 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485557
* Number of threads for diagonalization 72
* Memory(Gb) 17.69026887416840
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.4126519685 0.002040 0.134E-03
2 -217.4136622457 0.002310 0.632E-05
3 -217.4136875399 0.002328 0.167E-05
4 -217.4136906158 0.002334 0.183E-06
5 -217.4136910623 0.002334 0.134E-07
6 -217.4136911408 0.002335 0.213E-08
7 -217.4136911552 0.002335 0.568E-09
8 -217.4136911589 0.002335 0.184E-09
9 -217.4136911602 0.002335 0.681E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 20.290791 GB ] [ VIRT MEM : 29.282188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22844.564167 s ] [ CPU TIME: 1597346.420494 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.603458 GB ] [ VIRT MEM : 17.250923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22845.552299 s ] [ CPU TIME: 1597353.575977 s ] <<<<< ..
* Energy of state 1 -217.4136911601877
* S^2 of state 1 0.2334677204241031E-02
* Saved determinants 10485557
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.551929 GB ] [ VIRT MEM : 15.129879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22962.750654 s ] [ CPU TIME: 1598764.041585 s ] <<<<< ..
* Number of generators 10457080
.. >>>>> [ RES MEM : 9.551929 GB ] [ VIRT MEM : 15.129879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22962.774451 s ] [ CPU TIME: 1598765.750264 s ] <<<<< ..
* Number of selectors 10457080
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -217.4136911601877
.. >>>>> [ RES MEM : 11.582100 GB ] [ VIRT MEM : 17.165386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22971.220102 s ] [ CPU TIME: 1599177.916382 s ] <<<<< ..
* Number of generators 10457080
.. >>>>> [ RES MEM : 11.582100 GB ] [ VIRT MEM : 17.165386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22971.243043 s ] [ CPU TIME: 1599177.939207 s ] <<<<< ..
* Number of selectors 10457080
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 11278246
* Number of fragmented tasks 11366
* Number of threads for PT2 72
* Memory (Gb) 42.02543535679579
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4864145321 0.268E-03 0.6612476250 0.0084560284 1462.1928
4 -217.4861026778 0.386E-03 0.6556799858 0.0084523167 1672.4739
5 -217.4862426713 0.253E-03 0.6579242573 0.0084559646 1929.9951
6 -217.4861579439 0.222E-03 0.6563496501 0.0084540661 2301.0349
7 -217.4861096342 0.193E-03 0.6558999786 0.0084511927 2536.4516
8 -217.4861197670 0.174E-03 0.6557187197 0.0084591016 2926.0610
9 -217.4861275175 0.153E-03 0.6561156281 0.0084573673 3215.0089
11 -217.4859358887 0.186E-03 0.6536673893 0.0084455541 3341.8709
12 -217.4859455229 0.170E-03 0.6537855128 0.0084470037 3470.0159
13 -217.4860744906 0.204E-03 0.6553673862 0.0084557063 3613.9366
14 -217.4862139689 0.330E-03 0.6568622823 0.0084687776 3927.1988
15 -217.4862686846 0.312E-03 0.6571403631 0.0084764708 4143.4739
17 -217.4863694927 0.294E-03 0.6580478397 0.0084871855 4165.5960
18 -217.4863531213 0.289E-03 0.6584646074 0.0084763649 4333.5748
19 -217.4864480125 0.289E-03 0.6594769608 0.0084870701 4559.8919
20 -217.4863022640 0.312E-03 0.6586086450 0.0084644743 4903.4019
23 -217.4863194260 0.280E-03 0.6587633053 0.0084687350 5044.5913
24 -217.4862911574 0.270E-03 0.6588325954 0.0084636097 5176.5329
25 -217.4862278042 0.266E-03 0.6582538089 0.0084559710 5205.6369
26 -217.4861686705 0.263E-03 0.6575607265 0.0084522894 5267.2952
27 -217.4861818199 0.273E-03 0.6577006593 0.0084534573 5517.8168
28 -217.4862203731 0.266E-03 0.6584301839 0.0084528296 5791.2049
29 -217.4861975573 0.258E-03 0.6579284165 0.0084539391 6001.9479
30 -217.4862058075 0.249E-03 0.6582132254 0.0084529261 6246.2131
32 -217.4861990106 0.239E-03 0.6580291085 0.0084554004 6440.3579
33 -217.4861875435 0.232E-03 0.6578954594 0.0084541790 6586.6719
34 -217.4860848600 0.227E-03 0.6569567115 0.0084442832 6786.2929
35 -217.4861268038 0.225E-03 0.6573730857 0.0084477926 6888.8998
37 -217.4861361314 0.216E-03 0.6571510105 0.0084518624 6962.8159
38 -217.4861530329 0.211E-03 0.6574379383 0.0084529368 6977.7738
39 -217.4861404379 0.204E-03 0.6568419221 0.0084571272 7110.3639
40 -217.4861011189 0.203E-03 0.6561322264 0.0084569485 7150.1110
41 -217.4860463295 0.205E-03 0.6553798904 0.0084534214 7442.3907
42 -217.4860452590 0.197E-03 0.6555553166 0.0084504790 7543.2075
43 -217.4861478364 0.218E-03 0.6565553338 0.0084606616 7716.2983
44 -217.4860972716 0.219E-03 0.6559528565 0.0084565757 7766.7393
46 -217.4860524147 0.211E-03 0.6553936509 0.0084542017 7866.0840
47 -217.4860184789 0.209E-03 0.6549279706 0.0084522477 8041.0689
49 -217.4859586027 0.207E-03 0.6544248133 0.0084441185 8208.2986
50 -217.4859555738 0.203E-03 0.6544261289 0.0084433804 8233.4720
51 -217.4859769730 0.195E-03 0.6546622580 0.0084456407 8325.3029
52 -217.4859744285 0.191E-03 0.6545738909 0.0084455918 8345.1319
53 -217.4860129373 0.192E-03 0.6550985971 0.0084479135 8366.6856
54 -217.4859953560 0.184E-03 0.6550626700 0.0084444112 8439.3730
55 -217.4859707023 0.182E-03 0.6547919529 0.0084418310 8476.7161
56 -217.4860536390 0.197E-03 0.6557957369 0.0084483362 8577.2197
58 -217.4861079123 0.201E-03 0.6563994501 0.0084540815 8675.6329
60 -217.4860782601 0.200E-03 0.6560456250 0.0084512221 8717.2401
62 -217.4860823948 0.196E-03 0.6560288933 0.0084521135 8850.8841
67 -217.4860672150 0.191E-03 0.6554279291 0.0084555080 9027.6461
70 -217.4860862532 0.185E-03 0.6558169089 0.0084546512 9151.0639
72 -217.4861069176 0.182E-03 0.6560866328 0.0084566599 9163.2837
73 -217.4861124231 0.180E-03 0.6561267007 0.0084572040 9199.7116
74 -217.4860822975 0.180E-03 0.6557410929 0.0084549308 9359.5557
75 -217.4860608673 0.182E-03 0.6554696346 0.0084529139 9532.9311
80 -217.4860649175 0.173E-03 0.6554751444 0.0084531737 9659.1599
82 -217.4860409888 0.169E-03 0.6553014168 0.0084497452 9781.8555
84 -217.4860503622 0.164E-03 0.6553450270 0.0084514386 9844.6189
85 -217.4860339835 0.163E-03 0.6551622392 0.0084500440 9862.5435
86 -217.4860433836 0.162E-03 0.6552253344 0.0084515092 9890.3818
87 -217.4860374413 0.160E-03 0.6551155722 0.0084512485 10009.5203
89 -217.4860234253 0.157E-03 0.6550097429 0.0084493482 10049.7521
90 -217.4860190988 0.155E-03 0.6549534905 0.0084490333 10057.6989
92 -217.4860427018 0.152E-03 0.6552017065 0.0084511447 10240.3859
96 -217.4860996675 0.153E-03 0.6558727702 0.0084559582 10314.5139
97 -217.4860936089 0.150E-03 0.6558346555 0.0084546394 10335.3915
101 -217.4860504091 0.148E-03 0.6552766006 0.0084512699 10347.8779
103 -217.4860604603 0.148E-03 0.6553240392 0.0084531491 10375.5997
104 -217.4860500471 0.147E-03 0.6552468759 0.0084516145 10442.9418
105 -217.4860675072 0.148E-03 0.6554251543 0.0084532526 10496.6829
109 -217.4860529753 0.143E-03 0.6553390129 0.0084513850 10556.8379
110 -217.4860747836 0.144E-03 0.6555835788 0.0084534792 10615.6848
112 -217.4860501455 0.142E-03 0.6553453421 0.0084509136 10658.7770
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.782837 GB ] [ VIRT MEM : 18.308811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33669.054773 s ] [ CPU TIME: 2358600.463869 s ] <<<<< ..
* Number of generators 10457080
.. >>>>> [ RES MEM : 13.782837 GB ] [ VIRT MEM : 18.308811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33669.077666 s ] [ CPU TIME: 2358600.486648 s ] <<<<< ..
* Number of selectors 10457080
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8942064877142056
Summary at N_det = 10485557
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.41369116
# PT2 -0.07238173 0.00014227
# rPT2 -0.07177497 0.00014108
#
# E+PT2 -217.48607289 0.00014227
# E+rPT2 -217.48546613 0.00014108
# ============ =============================
N_det = 10485557
N_states = 1
* State 1
< S^2 > = 2.334677204241031E-003
E = -217.413691160188
Variance = 0.655561174381210
PT norm = 9.194337651517466E-002
PT2 = -7.238172912034826E-002
rPT2 = -7.177497331948260E-002
E+PT2 = -217.486072889308 +/- 1.422741330493878E-004
E+rPT2 = -217.485466133507 +/- 1.410814887648431E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1315.55858935678
Vee = 439.453481252907
Vecp = 0.000000000000000E+000
T = 273.414397537669
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0729 -217.47755390
-0.0738 -217.47948869
-0.0750 -217.47609954
-0.0762 -217.48106211
-0.0786 -217.48525925
-0.0850 -217.48757917
-0.1008 -217.48740488
=========== ===================
* Number of unique beta determinants 2136327
* Number of unique alpha determinants 2197316
.. >>>>> [ RES MEM : 15.038223 GB ] [ VIRT MEM : 23.305874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36794.866564 s ] [ CPU TIME: 2573833.901311 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20962770
* Number of threads for diagonalization 72
* Memory(Gb) 34.29223280027509
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.4136694192 0.002341 0.196E-03
2 -217.4151329580 0.002701 0.114E-04
3 -217.4151738630 0.002726 0.279E-05
4 -217.4151791962 0.002733 0.279E-06
5 -217.4151799682 0.002733 0.208E-07
6 -217.4151801023 0.002732 0.392E-08
7 -217.4151801288 0.002732 0.127E-08
8 -217.4151801370 0.002732 0.440E-09
9 -217.4151801402 0.002732 0.188E-09
10 -217.4151801417 0.002732 0.815E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 35.347488 GB ] [ VIRT MEM : 47.358624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67650.982125 s ] [ CPU TIME: 4699223.796689 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.887363 GB ] [ VIRT MEM : 23.149620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67653.004078 s ] [ CPU TIME: 4699231.707391 s ] <<<<< ..
* Energy of state 1 -217.4151801416508
* S^2 of state 1 0.2731804812309785E-02
* Saved determinants 20962770
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.065872 GB ] [ VIRT MEM : 18.593075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67884.318308 s ] [ CPU TIME: 4701671.121127 s ] <<<<< ..
* Number of generators 20894779
.. >>>>> [ RES MEM : 14.065872 GB ] [ VIRT MEM : 18.593075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67884.365371 s ] [ CPU TIME: 4701674.501541 s ] <<<<< ..
* Number of selectors 20894779
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -217.4151801416508
.. >>>>> [ RES MEM : 17.614628 GB ] [ VIRT MEM : 22.142715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67900.203705 s ] [ CPU TIME: 4702323.209047 s ] <<<<< ..
* Number of generators 20894779
.. >>>>> [ RES MEM : 17.614628 GB ] [ VIRT MEM : 22.142715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67900.249288 s ] [ CPU TIME: 4702323.254465 s ] <<<<< ..
* Number of selectors 20894779
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 21716252
* Number of fragmented tasks 11407
* Number of threads for PT2 72
* Memory (Gb) 43.08873130131513
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4858681746 0.453E-03 0.6426064859 0.0082323486 2153.5100
4 -217.4855964356 0.425E-03 0.6408078286 0.0081926484 2674.1149
5 -217.4857949604 0.267E-03 0.6430145105 0.0082133481 3105.9970
6 -217.4856962794 0.239E-03 0.6414468953 0.0082197484 3677.3839
7 -217.4862167363 0.579E-03 0.6465851858 0.0082726629 4180.5429
8 -217.4857972428 0.667E-03 0.6428417025 0.0082234405 4644.3485
9 -217.4859249257 0.600E-03 0.6442599440 0.0082333584 5017.6718
10 -217.4857837648 0.551E-03 0.6425355233 0.0082181117 5189.8599
11 -217.4859763519 0.534E-03 0.6438197813 0.0082432278 5354.4776
12 -217.4858416302 0.506E-03 0.6422979646 0.0082291121 5644.3689
13 -217.4857468312 0.474E-03 0.6419858495 0.0082142611 5840.1765
14 -217.4858430372 0.439E-03 0.6431100396 0.0082216740 6270.5273
15 -217.4857652578 0.415E-03 0.6419382298 0.0082196923 6769.5519
17 -217.4857052665 0.373E-03 0.6408215283 0.0082169142 6784.8120
18 -217.4856925531 0.344E-03 0.6410281222 0.0082100936 6958.5439
19 -217.4856324155 0.331E-03 0.6402166650 0.0082054122 7314.0809
20 -217.4856288545 0.313E-03 0.6402327708 0.0082048391 7863.3139
22 -217.4856664516 0.300E-03 0.6403645330 0.0082121230 8015.4291
23 -217.4855976638 0.295E-03 0.6397886677 0.0082043660 8134.1478
24 -217.4857797625 0.337E-03 0.6416655596 0.0082223354 8416.2713
25 -217.4858144802 0.325E-03 0.6422966388 0.0082234727 8581.2099
27 -217.4859194494 0.306E-03 0.6432524762 0.0082358501 8872.8049
28 -217.4860303260 0.315E-03 0.6443564687 0.0082467732 9307.2788
29 -217.4860896347 0.310E-03 0.6447810103 0.0082538780 9593.6609
30 -217.4861208816 0.301E-03 0.6450334449 0.0082572695 10039.7870
32 -217.4860466967 0.284E-03 0.6439944155 0.0082544565 10380.9375
33 -217.4860759111 0.276E-03 0.6440550669 0.0082601757 10433.9670
34 -217.4859877685 0.249E-03 0.6430807144 0.0082542688 10910.4866
35 -217.4860217544 0.244E-03 0.6435728320 0.0082563771 11077.8312
37 -217.4860670622 0.228E-03 0.6439967382 0.0082612881 11100.3699
38 -217.4860520063 0.223E-03 0.6439228771 0.0082583636 11353.2449
40 -217.4860366290 0.213E-03 0.6435950668 0.0082582524 11570.9391
41 -217.4860291522 0.208E-03 0.6435810949 0.0082558989 11728.8193
42 -217.4860800522 0.207E-03 0.6442794522 0.0082586608 11989.7498
43 -217.4861357402 0.210E-03 0.6445621289 0.0082673609 12372.7279
45 -217.4861462594 0.203E-03 0.6444119583 0.0082707407 12671.7539
47 -217.4861945848 0.194E-03 0.6453981913 0.0082704802 12775.3229
49 -217.4862194927 0.189E-03 0.6455373037 0.0082742024 13163.5249
50 -217.4861985566 0.186E-03 0.6452940921 0.0082717330 13209.8548
51 -217.4862006244 0.181E-03 0.6453281865 0.0082719545 13333.6428
52 -217.4862120711 0.177E-03 0.6454066302 0.0082739517 13399.0840
54 -217.4861933001 0.171E-03 0.6451596671 0.0082732336 13404.6100
55 -217.4862110662 0.169E-03 0.6455457730 0.0082730612 13496.1817
56 -217.4861675149 0.172E-03 0.6451196489 0.0082690975 13805.2549
58 -217.4861850432 0.167E-03 0.6454399204 0.0082690812 13925.9289
60 -217.4862030936 0.166E-03 0.6456444527 0.0082700850 13967.3616
61 -217.4861885224 0.164E-03 0.6454151050 0.0082694166 13980.4817
63 -217.4862160749 0.166E-03 0.6456379522 0.0082729595 14347.7139
69 -217.4862614133 0.157E-03 0.6457704692 0.0082812403 14445.0679
70 -217.4862811175 0.156E-03 0.6460345361 0.0082825568 14559.7039
71 -217.4862525698 0.156E-03 0.6457662776 0.0082797712 14682.7499
73 -217.4862787624 0.153E-03 0.6460520797 0.0082822610 14870.3399
74 -217.4862675761 0.151E-03 0.6458582427 0.0082818574 15031.4579
75 -217.4862867029 0.150E-03 0.6461173361 0.0082828481 15097.8549
76 -217.4862972889 0.149E-03 0.6462636142 0.0082835771 15131.6899
79 -217.4862712399 0.145E-03 0.6460571153 0.0082799558 15296.4889
80 -217.4862539361 0.145E-03 0.6458433270 0.0082782800 15451.6312
81 -217.4862583523 0.143E-03 0.6459512051 0.0082779172 15576.6589
82 -217.4862623022 0.141E-03 0.6459411937 0.0082789008 15618.2779
83 -217.4862565992 0.140E-03 0.6459359071 0.0082776948 15695.6469
85 -217.4862798819 0.136E-03 0.6463304847 0.0082784579 15831.8925
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.415001 GB ] [ VIRT MEM : 24.307522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83808.799890 s ] [ CPU TIME: 5835469.487150 s ] <<<<< ..
* Number of generators 20894779
.. >>>>> [ RES MEM : 19.415001 GB ] [ VIRT MEM : 24.307522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83808.845724 s ] [ CPU TIME: 5835469.532819 s ] <<<<< ..
* Number of selectors 20894779
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8960974214507544
Summary at N_det = 20962770
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.41518014
# PT2 -0.07109974 0.00013603
# rPT2 -0.07051598 0.00013491
#
# E+PT2 -217.48627988 0.00013603
# E+rPT2 -217.48569612 0.00013491
# ============ =============================
N_det = 20962770
N_states = 1
* State 1
< S^2 > = 2.731804812309785E-003
E = -217.415180141651
Variance = 0.646330484662618
PT norm = 9.098603133914544E-002
PT2 = -7.109974023946766E-002
rPT2 = -7.051597669520029E-002
E+PT2 = -217.486279881890 +/- 1.360270868440249E-004
E+rPT2 = -217.485696118346 +/- 1.349102381176444E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1315.55906746778
Vee = 439.449358507768
Vecp = 0.000000000000000E+000
T = 273.417509412345
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0718 -217.49857749
-0.0729 -217.48870987
-0.0738 -217.48620892
-0.0750 -217.48194641
-0.0762 -217.48362026
-0.0786 -217.48581058
-0.0850 -217.48751278
=========== ===================
* Number of unique beta determinants 3659995
* Number of unique alpha determinants 3737765
.. >>>>> [ RES MEM : 25.487095 GB ] [ VIRT MEM : 36.512669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96379.590193 s ] [ CPU TIME: 6686352.935592 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41833507
* Number of threads for diagonalization 72
* Memory(Gb) 66.52179948240519
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.4150754781 0.002744 0.295E-03
2 -217.4172266994 0.003208 0.219E-04
3 -217.4172997704 0.003250 0.484E-05
4 -217.4173099676 0.003263 0.538E-06
5 -217.4173115241 0.003264 0.471E-07
6 -217.4173118269 0.003264 0.962E-08
7 -217.4173118941 0.003264 0.294E-08
8 -217.4173119155 0.003264 0.102E-08
9 -217.4173119231 0.003264 0.414E-09
10 -217.4173119262 0.003264 0.169E-09
11 -217.4173119274 0.003264 0.673E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 67.879211 GB ] [ VIRT MEM : 84.512684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 233086.397569 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 25.178658 GB ] [ VIRT MEM : 36.200653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 233090.634623 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -217.4173119274494
* S^2 of state 1 0.3263588373208825E-02
* Saved determinants 41833507
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.443043 GB ] [ VIRT MEM : 28.219784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 233551.672890 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41656018
.. >>>>> [ RES MEM : 23.443043 GB ] [ VIRT MEM : 28.219784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 233551.763394 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41656018
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -217.4173119274494
.. >>>>> [ RES MEM : 30.671066 GB ] [ VIRT MEM : 35.457417 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 233584.703959 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41656018
.. >>>>> [ RES MEM : 30.671066 GB ] [ VIRT MEM : 35.457417 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 233584.790267 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41656018
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 42476564
* Number of fragmented tasks 11464
* Number of threads for PT2 72
* Memory (Gb) 45.20599612168968
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -217.4853677195 0.190E-02 0.6199641937 0.0078838122 3112.8668
4 -217.4857937358 0.136E-02 0.6255605610 0.0079273664 3917.4754
5 -217.4857142827 0.965E-03 0.6257625479 0.0079157589 4816.8483
6 -217.4857151595 0.777E-03 0.6256725196 0.0079189905 5619.1574
7 -217.4856149736 0.659E-03 0.6254676511 0.0079010186 6447.8476
8 -217.4853215097 0.674E-03 0.6231730188 0.0078671977 7216.2379
9 -217.4853424356 0.592E-03 0.6227642412 0.0078783833 7946.2287
10 -217.4855940989 0.616E-03 0.6256126525 0.0079008158 8322.0344
11 -217.4856544044 0.559E-03 0.6266220966 0.0079055986 8439.0258
12 -217.4857253608 0.515E-03 0.6270309359 0.0079141060 9086.5732
13 -217.4855402436 0.467E-03 0.6252914247 0.0078959279 9277.8165
14 -217.4856695794 0.452E-03 0.6259554818 0.0079138427 9912.5005
15 -217.4857545984 0.429E-03 0.6264597257 0.0079262202 10473.1468
16 -217.4857352832 0.401E-03 0.6259721834 0.0079278076 10554.5837
17 -217.4858998754 0.412E-03 0.6272506409 0.0079477265 10677.8507
18 -217.4860038247 0.386E-03 0.6279569904 0.0079629746 11162.4349
19 -217.4859594149 0.368E-03 0.6277111598 0.0079567004 11916.1570
20 -217.4860073535 0.352E-03 0.6277802630 0.0079664461 12638.4535
21 -217.4860263942 0.337E-03 0.6280530368 0.0079674826 12851.8051
22 -217.4859950596 0.323E-03 0.6278783110 0.0079622949 12871.0417
23 -217.4859920018 0.308E-03 0.6276646625 0.0079643553 13308.8848
24 -217.4860311730 0.293E-03 0.6276517040 0.0079735625 13326.4013
25 -217.4860385852 0.281E-03 0.6279123613 0.0079725625 13520.5458
26 -217.4860619847 0.270E-03 0.6282559865 0.0079738510 13766.9926
27 -217.4860797327 0.261E-03 0.6280261470 0.0079797634 14264.4677
28 -217.4861230650 0.255E-03 0.6282079006 0.0079854096 14893.4933
29 -217.4861172806 0.250E-03 0.6285179596 0.0079800810 15458.3672
30 -217.4861645634 0.247E-03 0.6288451800 0.0079854745 15980.5263
31 -217.4861596355 0.238E-03 0.6291639882 0.0079812387 16117.9330
32 -217.4862116026 0.237E-03 0.6294913198 0.0079881911 16668.0734
33 -217.4861727079 0.221E-03 0.6289246789 0.0079861503 17186.6894
34 -217.4861918328 0.215E-03 0.6289820809 0.0079906505 17500.3978
35 -217.4861963005 0.206E-03 0.6288421266 0.0079928570 17698.9660
36 -217.4861548460 0.205E-03 0.6282982365 0.0079893099 17861.7051
37 -217.4861222017 0.197E-03 0.6278326709 0.0079877337 18156.3658
38 -217.4861148790 0.192E-03 0.6276550067 0.0079880273 18274.8281
39 -217.4860840693 0.190E-03 0.6272629112 0.0079853815 18548.6954
41 -217.4860961099 0.178E-03 0.6275603745 0.0079851179 18907.6068
42 -217.4860713068 0.176E-03 0.6272703663 0.0079829703 19396.8258
43 -217.4860701695 0.171E-03 0.6271709526 0.0079842717 19896.7045
44 -217.4860749680 0.166E-03 0.6271927971 0.0079851348 20134.6820
45 -217.4860846271 0.163E-03 0.6271650428 0.0079876160 20293.5771
46 -217.4860815853 0.164E-03 0.6272235998 0.0079865076 20329.9210
47 -217.4860275422 0.169E-03 0.6266902223 0.0079810071 20655.7678
48 -217.4860243537 0.165E-03 0.6266710475 0.0079802356 20851.3353
49 -217.4860612129 0.160E-03 0.6270204113 0.0079842445 21077.6269
51 -217.4860360789 0.153E-03 0.6265309226 0.0079843167 21261.7714
52 -217.4860221672 0.150E-03 0.6264827709 0.0079825357 21410.8838
53 -217.4859745181 0.155E-03 0.6258940106 0.0079789101 21609.3920
54 -217.4859712751 0.152E-03 0.6258871404 0.0079785157 21627.6486
55 -217.4859784029 0.149E-03 0.6259548560 0.0079793434 21803.9127
56 -217.4859419461 0.151E-03 0.6255707314 0.0079756663 22000.2279
58 -217.4859230561 0.145E-03 0.6253199274 0.0079743981 22128.0450
59 -217.4859113769 0.143E-03 0.6250867909 0.0079742842 22229.7618
60 -217.4859206177 0.141E-03 0.6250968861 0.0079758297 22390.6734
62 -217.4859413879 0.140E-03 0.6254401179 0.0079770151 22765.9383
64 -217.4860130540 0.150E-03 0.6261362522 0.0079846985 22947.0083
65 -217.4859823334 0.151E-03 0.6258379992 0.0079814648 22978.7929
67 -217.4860086565 0.148E-03 0.6261941342 0.0079830535 23252.7413
68 -217.4859872762 0.141E-03 0.6261385027 0.0079786842 23263.3748
69 -217.4860051823 0.140E-03 0.6263526453 0.0079801390 23341.3858
70 -217.4860064260 0.138E-03 0.6262895771 0.0079806480 23454.1088
71 -217.4859978852 0.137E-03 0.6263235859 0.0079789906 23623.1433
72 -217.4860104015 0.135E-03 0.6265107669 0.0079794393 23734.0249
73 -217.4860176036 0.134E-03 0.6264982167 0.0079806447 23769.0858
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 31.089817 GB ] [ VIRT MEM : 36.379189 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 257512.893219 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41656018
.. >>>>> [ RES MEM : 31.089817 GB ] [ VIRT MEM : 36.379189 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 257512.979578 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41656018
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8995334189716244
Summary at N_det = 41833507
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -217.41731193
# PT2 -0.06870568 0.00013352
# rPT2 -0.06816170 0.00013246
#
# E+PT2 -217.48601760 0.00013352
# E+rPT2 -217.48547363 0.00013246
# ============ =============================
N_det = 41833507
N_states = 1
* State 1
< S^2 > = 3.263588373208825E-003
E = -217.417311927449
Variance = 0.626498216653461
PT norm = 8.933445389600192E-002
PT2 = -6.870567618562975E-002
rPT2 = -6.816170186411555E-002
E+PT2 = -217.486017603635 +/- 1.335168201144385E-004
E+rPT2 = -217.485473629314 +/- 1.324597062678874E-004
-----
Energy components
=================
State 1
---------
Vnn = 385.277019406018
Ven = -1315.56057531265
Vee = 439.444093821300
Vecp = 0.000000000000000E+000
T = 273.422150157887
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0705 -217.47903206
-0.0718 -217.48482525
-0.0729 -217.48458358
-0.0738 -217.48428220
-0.0750 -217.48242926
-0.0762 -217.48332595
-0.0786 -217.48490434
=========== ===================
* Number of unique beta determinants 6068482
* Number of unique alpha determinants 6141416
.. >>>>> [ RES MEM : 46.204697 GB ] [ VIRT MEM : 61.476562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 307197.609280 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83171337
* Number of threads for diagonalization 72
* Memory(Gb) 122.2481629587710
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -217.4165381630 0.003590 0.636E-03
2 -217.4205580256 0.003842 0.571E-04
3 -217.4207438425 0.003906 0.103E-04
4 -217.4207737816 0.003917 0.127E-05
5 -217.4207787948 0.003912 0.184E-06
6 -217.4207798851 0.003908 0.461E-07
7 -217.4207801708 0.003907 0.154E-07
8 -217.4207802631 0.003906 0.531E-08
9 -217.4207802964 0.003907 0.180E-08
Reference in New Issue View Git Blame Copy Permalink