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Date: 06/11/2020 23:06:32
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : pyrimidine
Task server running : tcp://172.28.1.22:41379
* mo_num 104
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.861904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.030710 s ] [ CPU TIME: 1.891801 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.861904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.058077 s ] [ CPU TIME: 3.502086 s ] <<<<< ..
* N_int 2
MO map initialized: 14908530
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.861904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061667 s ] [ CPU TIME: 3.712942 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.861904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.063398 s ] [ CPU TIME: 3.814731 s ] <<<<< ..
AO map initialized : 18638565
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.861904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.070161 s ] [ CPU TIME: 4.202941 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011467 GB ] [ VIRT MEM : 4.861904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.073789 s ] [ CPU TIME: 4.427035 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011497 GB ] [ VIRT MEM : 4.861904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.091642 s ] [ CPU TIME: 5.505088 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011551 GB ] [ VIRT MEM : 4.861904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.096237 s ] [ CPU TIME: 5.750501 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011719 GB ] [ VIRT MEM : 4.861904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.101059 s ] [ CPU TIME: 6.057040 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011719 GB ] [ VIRT MEM : 4.861904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.102409 s ] [ CPU TIME: 6.143782 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013195 GB ] [ VIRT MEM : 5.010498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.348273 s ] [ CPU TIME: 20.116876 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013359 GB ] [ VIRT MEM : 5.010498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.352453 s ] [ CPU TIME: 20.403522 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013386 GB ] [ VIRT MEM : 5.010498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.364618 s ] [ CPU TIME: 21.239874 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013397 GB ] [ VIRT MEM : 5.010498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.382722 s ] [ CPU TIME: 22.485182 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 1.278060
C 6.000000 0.000000 0.000000 -1.378035
C 6.000000 0.000000 1.181508 -0.650197
C 6.000000 0.000000 -1.181508 -0.650197
N 7.000000 0.000000 1.197074 0.685918
N 7.000000 0.000000 -1.197074 0.685918
H 1.000000 0.000000 0.000000 2.358968
H 1.000000 0.000000 0.000000 -2.456022
H 1.000000 0.000000 2.143958 -1.144884
H 1.000000 0.000000 -2.143958 -1.144884
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 112.042655944824 MB
Number of AO integrals : 9707418
cpu time : 401.301711000000 s
wall time : 6.41056394577026 s ( x 62.6000636441326 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.129025 GB ] [ VIRT MEM : 5.191467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.570379 s ] [ CPU TIME: 409.942977 s ] <<<<< ..
Buffers : 39.22267 MB / core
60.00000 % in 4.08981394767761 s 152.016578674316 MB
Molecular integrals provided:
Size of MO map 152.270561218262 MB
Number of MO integrals: 7925994
cpu time : 343.929584000000 s
wall time : 5.66611909866333 s ( x 60.6993213540349 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.726315 GB ] [ VIRT MEM : 5.850025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.182258 s ] [ CPU TIME: 751.575323 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.726315 GB ] [ VIRT MEM : 5.850025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.213033 s ] [ CPU TIME: 753.693627 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.727032 GB ] [ VIRT MEM : 5.850025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.228381 s ] [ CPU TIME: 754.760569 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.727032 GB ] [ VIRT MEM : 5.850025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.229238 s ] [ CPU TIME: 754.820350 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.730049 GB ] [ VIRT MEM : 5.853012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.254548 s ] [ CPU TIME: 756.587104 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.730267 GB ] [ VIRT MEM : 5.853012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.337248 s ] [ CPU TIME: 762.289816 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.730267 GB ] [ VIRT MEM : 5.853012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.338073 s ] [ CPU TIME: 762.347332 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.730511 GB ] [ VIRT MEM : 5.855999 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.339445 s ] [ CPU TIME: 762.437125 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.740421 GB ] [ VIRT MEM : 5.879459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.342220 s ] [ CPU TIME: 762.624033 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.740421 GB ] [ VIRT MEM : 5.879459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.343059 s ] [ CPU TIME: 762.682366 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.740421 GB ] [ VIRT MEM : 5.879459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.371065 s ] [ CPU TIME: 764.610694 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.740421 GB ] [ VIRT MEM : 5.879459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.371897 s ] [ CPU TIME: 764.668696 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.741280 GB ] [ VIRT MEM : 7.772045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.034893 s ] [ CPU TIME: 802.202144 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.741280 GB ] [ VIRT MEM : 7.772045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.054016 s ] [ CPU TIME: 802.419147 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.744469 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.074068 s ] [ CPU TIME: 803.655203 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.744469 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.075283 s ] [ CPU TIME: 803.737149 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.745403 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.090860 s ] [ CPU TIME: 804.627191 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.745403 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.093395 s ] [ CPU TIME: 804.802299 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.745583 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.101417 s ] [ CPU TIME: 805.358093 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.745583 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.102216 s ] [ CPU TIME: 805.413706 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.745583 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.114757 s ] [ CPU TIME: 806.277233 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.745583 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.115566 s ] [ CPU TIME: 806.333466 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.745583 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.115918 s ] [ CPU TIME: 806.358342 s ] <<<<< ..
* Nuclear repulsion energy 209.2515402214478
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.745583 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.123872 s ] [ CPU TIME: 806.907074 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.751114 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.130722 s ] [ CPU TIME: 807.391326 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.751114 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.131510 s ] [ CPU TIME: 807.446836 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.751114 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.144791 s ] [ CPU TIME: 808.375057 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.752022 GB ] [ VIRT MEM : 7.838264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.182871 s ] [ CPU TIME: 811.065755 s ] <<<<< ..
* Energy of state 1 -262.7136527973146
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.752312 GB ] [ VIRT MEM : 7.841515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.791098 s ] [ CPU TIME: 828.371215 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.752312 GB ] [ VIRT MEM : 7.841515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.791956 s ] [ CPU TIME: 828.432913 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.752708 GB ] [ VIRT MEM : 7.848412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.792947 s ] [ CPU TIME: 828.503391 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.752708 GB ] [ VIRT MEM : 7.848412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.793337 s ] [ CPU TIME: 828.531372 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.752708 GB ] [ VIRT MEM : 7.848412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.793715 s ] [ CPU TIME: 828.558879 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7136527973146
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 98
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
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.755531 GB ] [ VIRT MEM : 7.856148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.866724 s ] [ CPU TIME: 833.123134 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.755768 GB ] [ VIRT MEM : 7.856148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.562113 s ] [ CPU TIME: 846.253867 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.755768 GB ] [ VIRT MEM : 7.856148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.568460 s ] [ CPU TIME: 846.685926 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 : 1.755810 GB ] [ VIRT MEM : 7.856155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.686644 s ] [ CPU TIME: 854.999559 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8381088472527319E-12
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.71365280
# PT2 -1.02117314 0.00000000
# rPT2 -0.67823433 0.00000000
#
# E+PT2 -263.73482593 0.00000000
# E+rPT2 -263.39188712 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.713652797315
Variance = 2.74669940745046
PT norm = 0.711079953297450
PT2 = -1.02117313500374
rPT2 = -0.678234325375392
E+PT2 = -263.734825932318 +/- 0.000000000000000E+000
E+rPT2 = -263.391887122690 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.755810 GB ] [ VIRT MEM : 7.856155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.688430 s ] [ CPU TIME: 855.127595 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 = 209.251540221448
Ven = -1031.92894765091
Vee = 297.544291114379
Vecp = 0.000000000000000E+000
T = 262.419463517771
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.755844 GB ] [ VIRT MEM : 7.856155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.806349 s ] [ CPU TIME: 863.471406 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.755844 GB ] [ VIRT MEM : 7.856155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.906341 s ] [ CPU TIME: 870.546489 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.755844 GB ] [ VIRT MEM : 7.856155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.941966 s ] [ CPU TIME: 873.062709 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.756081 GB ] [ VIRT MEM : 7.856155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.001342 s ] [ CPU TIME: 877.252498 s ] <<<<< ..
* Energy of state 1 -262.7376106175882
* S^2 of state 1 0.2885670916695168E-01
* 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 : 1.756252 GB ] [ VIRT MEM : 7.856155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.179656 s ] [ CPU TIME: 889.886658 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.756252 GB ] [ VIRT MEM : 7.856155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.180047 s ] [ CPU TIME: 889.914979 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7376106175882
.. >>>>> [ RES MEM : 1.760277 GB ] [ VIRT MEM : 7.859142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.187103 s ] [ CPU TIME: 890.421173 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.760277 GB ] [ VIRT MEM : 7.859142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.187481 s ] [ CPU TIME: 890.448760 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) 0.5893142335116864E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -263.6984385339 0.00 2.7071251552 0.4265541641 0.4411
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.763145 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.646331 s ] [ CPU TIME: 905.813878 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 1.763145 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.646716 s ] [ CPU TIME: 905.841349 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 0.3434869849211378E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.73761062
# PT2 -0.96082792 0.00000000
# rPT2 -0.67353062 0.00000000
#
# E+PT2 -263.69843853 0.00000000
# E+rPT2 -263.41114124 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 2.885670916695168E-002
E = -262.737610617588
Variance = 2.70712515518122
PT norm = 0.653111142209468
PT2 = -0.960827916304250
rPT2 = -0.673530624002027
E+PT2 = -263.698438533892 +/- 0.000000000000000E+000
E+rPT2 = -263.411141241590 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540221448
Ven = -1031.87495500941
Vee = 297.458613945352
Vecp = 0.000000000000000E+000
T = 262.427190225020
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6782 -266.16816974
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.763287 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.745236 s ] [ CPU TIME: 912.634157 s ] <<<<< ..
* Energy of state 1 -262.7507991872352
* S^2 of state 1 0.1292031439406759E-01
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 8
* Number of unique alpha determinants 8
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.763454 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.979724 s ] [ CPU TIME: 929.209206 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.763454 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.980123 s ] [ CPU TIME: 929.237806 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7507991872352
.. >>>>> [ RES MEM : 1.763454 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.985398 s ] [ CPU TIME: 929.611338 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.763454 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.985780 s ] [ CPU TIME: 929.638778 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) 0.5947294458746910E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -263.6817510229 0.00 2.6830293655 0.3932297998 0.4343
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.763973 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.438378 s ] [ CPU TIME: 946.203605 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.763973 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.438765 s ] [ CPU TIME: 946.231293 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 0.5266427051970547E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.75079919
# PT2 -0.93095184 0.00000000
# rPT2 -0.66819690 0.00000000
#
# E+PT2 -263.68175102 0.00000000
# E+rPT2 -263.41899609 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 1.292031439406759E-002
E = -262.750799187235
Variance = 2.68302936546014
PT norm = 0.627080377490569
PT2 = -0.930951835657710
rPT2 = -0.668196901737834
E+PT2 = -263.681751022893 +/- 0.000000000000000E+000
E+rPT2 = -263.418996088973 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540221448
Ven = -1031.84807497565
Vee = 297.411493212199
Vecp = 0.000000000000000E+000
T = 262.434242354770
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6735 -264.40303396
-0.6782 -265.20747576
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.764015 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.504909 s ] [ CPU TIME: 950.812174 s ] <<<<< ..
* Energy of state 1 -262.7636514156521
* S^2 of state 1 0.1053885954034835E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 11
* Number of unique alpha determinants 11
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.764111 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.668242 s ] [ CPU TIME: 962.264140 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.764111 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.668629 s ] [ CPU TIME: 962.292066 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7636514156521
.. >>>>> [ RES MEM : 1.764111 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.673394 s ] [ CPU TIME: 962.629148 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.764111 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.673775 s ] [ CPU TIME: 962.656556 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) 0.6055598706007003E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -263.6676883995 0.00 2.6571535199 0.3692198767 0.4494
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.764618 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.141967 s ] [ CPU TIME: 982.608557 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 1.764618 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.142359 s ] [ CPU TIME: 982.636364 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 0.7039524685712578E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.76365142
# PT2 -0.90403698 0.00000000
# rPT2 -0.66025698 0.00000000
#
# E+PT2 -263.66768840 0.00000000
# E+rPT2 -263.42390840 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.053885954034835E-002
E = -262.763651415652
Variance = 2.65715351986963
PT norm = 0.607634657258927
PT2 = -0.904036983887719
rPT2 = -0.660256982293546
E+PT2 = -263.667688399540 +/- 0.000000000000000E+000
E+rPT2 = -263.423908397946 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540221448
Ven = -1031.82312141154
Vee = 297.366353139150
Vecp = 0.000000000000000E+000
T = 262.441576635287
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6682 -263.83239948
-0.6735 -264.04217730
-0.6782 -264.52742067
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.765526 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.246825 s ] [ CPU TIME: 989.893634 s ] <<<<< ..
* Energy of state 1 -262.7742213662553
* S^2 of state 1 0.5696213366822306E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 21
* Number of unique alpha determinants 22
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.765575 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.363894 s ] [ CPU TIME: 998.109911 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.765575 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.364290 s ] [ CPU TIME: 998.138059 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7742213662553
.. >>>>> [ RES MEM : 1.765575 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.368868 s ] [ CPU TIME: 998.465816 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.765575 GB ] [ VIRT MEM : 7.861412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.369254 s ] [ CPU TIME: 998.493585 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) 0.6272207200527191E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -263.6570240477 0.00 2.6298680708 0.3541244581 0.6536
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.765755 GB ] [ VIRT MEM : 7.861614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.041442 s ] [ CPU TIME: 1031.686299 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 1.765755 GB ] [ VIRT MEM : 7.861614 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.041830 s ] [ CPU TIME: 1031.711522 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 0.8500795518527554E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.77422137
# PT2 -0.88280268 0.00000000
# rPT2 -0.65193615 0.00000000
#
# E+PT2 -263.65702405 0.00000000
# E+rPT2 -263.42615751 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 5.696213366822306E-003
E = -262.774221366255
Variance = 2.62986807082266
PT norm = 0.595083572359820
PT2 = -0.882802681437508
rPT2 = -0.651936146756451
E+PT2 = -263.657024047693 +/- 0.000000000000000E+000
E+rPT2 = -263.426157513012 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540221448
Ven = -1031.88927179986
Vee = 297.385955784733
Vecp = 0.000000000000000E+000
T = 262.477554427427
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6603 -263.60237532
-0.6682 -263.71285230
-0.6735 -263.86114784
-0.6782 -264.18482539
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.766422 GB ] [ VIRT MEM : 7.873497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.205632 s ] [ CPU TIME: 1055.359760 s ] <<<<< ..
* Energy of state 1 -262.7845206669198
* S^2 of state 1 0.9717375664210768E-02
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 38
* Number of unique alpha determinants 37
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.766598 GB ] [ VIRT MEM : 7.873497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.762020 s ] [ CPU TIME: 1072.713636 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.766598 GB ] [ VIRT MEM : 7.873497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.762407 s ] [ CPU TIME: 1072.741878 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7845206669198
.. >>>>> [ RES MEM : 1.766598 GB ] [ VIRT MEM : 7.873497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.767339 s ] [ CPU TIME: 1073.090740 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.766598 GB ] [ VIRT MEM : 7.873497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.767719 s ] [ CPU TIME: 1073.118114 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) 0.6705424189567566E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
72 -263.6339122571 0.972E-02 2.5963464141 0.3315820501 1.0348
78 -263.6484153134 0.00 2.6052165829 0.3408315277 1.1127
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.767410 GB ] [ VIRT MEM : 7.873497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.897479 s ] [ CPU TIME: 1138.816082 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 1.767410 GB ] [ VIRT MEM : 7.873497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.897870 s ] [ CPU TIME: 1138.842939 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 0.9909295736144659E-01
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.78452067
# PT2 -0.86389465 0.00000000
# rPT2 -0.64429768 0.00000000
#
# E+PT2 -263.64841531 0.00000000
# E+rPT2 -263.42881835 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 9.717375664210768E-003
E = -262.784520666920
Variance = 2.60521658288380
PT norm = 0.583807783187408
PT2 = -0.863894646529711
rPT2 = -0.644297682949794
E+PT2 = -263.648415313450 +/- 0.000000000000000E+000
E+rPT2 = -263.428818349870 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540221448
Ven = -1031.92682936887
Vee = 297.393191203269
Vecp = 0.000000000000000E+000
T = 262.497577277230
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6519 -263.65325759
-0.6603 -263.62657405
-0.6682 -263.68449684
-0.6735 -263.78847317
-0.6782 -264.02195752
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.768475 GB ] [ VIRT MEM : 7.873566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.961666 s ] [ CPU TIME: 1143.163380 s ] <<<<< ..
* Energy of state 1 -262.7988642254120
* S^2 of state 1 0.1229662513181010E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 63
* Number of unique alpha determinants 64
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.768543 GB ] [ VIRT MEM : 7.873566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.111121 s ] [ CPU TIME: 1153.680835 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.768543 GB ] [ VIRT MEM : 7.873566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.111505 s ] [ CPU TIME: 1153.708900 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7988642254120
.. >>>>> [ RES MEM : 1.768543 GB ] [ VIRT MEM : 7.873566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.116165 s ] [ CPU TIME: 1154.042939 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.768543 GB ] [ VIRT MEM : 7.873566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.116543 s ] [ CPU TIME: 1154.070435 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) 0.7571858167648315E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
16 -263.5963218749 0.371E-01 2.5669607167 0.3004588522 1.0053
154 -263.6375319970 0.00 2.5702868580 0.3222622104 1.5650
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.769123 GB ] [ VIRT MEM : 7.873566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.696389 s ] [ CPU TIME: 1255.036970 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 1.769123 GB ] [ VIRT MEM : 7.873566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.696786 s ] [ CPU TIME: 1255.063747 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 0.1184349401150850
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.79886423
# PT2 -0.83866777 0.00000000
# rPT2 -0.63426737 0.00000000
#
# E+PT2 -263.63753200 0.00000000
# E+rPT2 -263.43313159 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.229662513181010E-002
E = -262.798864225412
Variance = 2.57028685795179
PT norm = 0.567681433865612
PT2 = -0.838667771611369
rPT2 = -0.634267367730149
E+PT2 = -263.637531997023 +/- 0.000000000000000E+000
E+rPT2 = -263.433131593142 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540221448
Ven = -1031.89367283276
Vee = 297.348019769427
Vecp = 0.000000000000000E+000
T = 262.495248616470
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6443 -263.70587970
-0.6519 -263.68452351
-0.6603 -263.65861765
-0.6682 -263.68418813
-0.6735 -263.75293627
-0.6782 -263.91973694
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.776272 GB ] [ VIRT MEM : 7.877636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.830797 s ] [ CPU TIME: 1264.331959 s ] <<<<< ..
* Energy of state 1 -262.8192059853714
* S^2 of state 1 0.2075740838587365E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 123
* Number of unique alpha determinants 123
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.776409 GB ] [ VIRT MEM : 7.877636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.032688 s ] [ CPU TIME: 1278.326023 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.776409 GB ] [ VIRT MEM : 7.877636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.033090 s ] [ CPU TIME: 1278.354738 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8192059853714
.. >>>>> [ RES MEM : 1.776409 GB ] [ VIRT MEM : 7.877636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.037829 s ] [ CPU TIME: 1278.690209 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.776409 GB ] [ VIRT MEM : 7.877636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.038202 s ] [ CPU TIME: 1278.716758 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) 0.9304726123809814E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4575591552 0.200 2.5442518869 0.2163134548 1.1668
215 -263.6205477163 0.373E-02 2.5160787170 0.2988244520 2.2065
313 -263.6243636294 0.00 2.5246500904 0.3002661241 2.7646
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.776478 GB ] [ VIRT MEM : 7.877636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.821082 s ] [ CPU TIME: 1465.084467 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 1.776478 GB ] [ VIRT MEM : 7.877636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.821467 s ] [ CPU TIME: 1465.109145 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 0.1456351063224420
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.81920599
# PT2 -0.80515764 0.00000000
# rPT2 -0.61922527 0.00000000
#
# E+PT2 -263.62436363 0.00000000
# E+rPT2 -263.43843126 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.075740838587365E-002
E = -262.819205985371
Variance = 2.52465009037307
PT norm = 0.547965440580697
PT2 = -0.805157644052598
rPT2 = -0.619225271771180
E+PT2 = -263.624363629424 +/- 0.000000000000000E+000
E+rPT2 = -263.438431257143 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540221448
Ven = -1031.87941917645
Vee = 297.304715675468
Vecp = 0.000000000000000E+000
T = 262.503957294158
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6343 -263.65659805
-0.6443 -263.67445024
-0.6519 -263.67347064
-0.6603 -263.66288457
-0.6682 -263.67677589
-0.6735 -263.72119414
-0.6782 -263.83532338
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.787762 GB ] [ VIRT MEM : 8.014523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.049412 s ] [ CPU TIME: 1481.200444 s ] <<<<< ..
* Energy of state 1 -262.8472000215241
* S^2 of state 1 0.2582096315161109E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 218
* Number of unique alpha determinants 218
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.787762 GB ] [ VIRT MEM : 8.014523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.229579 s ] [ CPU TIME: 1493.525169 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.787762 GB ] [ VIRT MEM : 8.014523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.229962 s ] [ CPU TIME: 1493.553199 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8472000215241
.. >>>>> [ RES MEM : 1.787762 GB ] [ VIRT MEM : 8.014523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.234590 s ] [ CPU TIME: 1493.884863 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.787762 GB ] [ VIRT MEM : 8.014523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.234980 s ] [ CPU TIME: 1493.912701 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) 0.1277046203613281E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4777132404 0.153 2.4508231951 0.2041775125 1.7676
272 -263.6061406743 0.351E-02 2.4567288578 0.2720446906 2.7884
416 -263.6063549339 0.314E-02 2.4630522844 0.2714929975 3.7983
564 -263.6079833613 0.252E-02 2.4651989248 0.2723667975 4.8504
628 -263.6092069621 0.00 2.4626872266 0.2733368968 5.2115
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.786060 GB ] [ VIRT MEM : 8.010612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.511188 s ] [ CPU TIME: 1859.602310 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 1.786060 GB ] [ VIRT MEM : 8.010612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.511571 s ] [ CPU TIME: 1859.626050 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 0.1824464683463175
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.84720002
# PT2 -0.76200694 0.00000000
# rPT2 -0.59843310 0.00000000
#
# E+PT2 -263.60920696 0.00000000
# E+rPT2 -263.44563312 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.582096315161109E-002
E = -262.847200021524
Variance = 2.46268722656938
PT norm = 0.522816312666502
PT2 = -0.762006940621014
rPT2 = -0.598433095390439
E+PT2 = -263.609206962145 +/- 0.000000000000000E+000
E+rPT2 = -263.445633116915 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.251540221448
Ven = -1031.96647041545
Vee = 297.313260937794
Vecp = 0.000000000000000E+000
T = 262.554469234682
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6192 -263.65291451
-0.6343 -263.65433127
-0.6443 -263.66296175
-0.6519 -263.66468585
-0.6603 -263.66059828
-0.6682 -263.66896610
-0.6735 -263.69708749
=========== ===================
* Number of unique alpha determinants 355
* Number of unique beta determinants 356
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.786133 GB ] [ VIRT MEM : 8.010612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.593849 s ] [ CPU TIME: 1865.106914 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.786133 GB ] [ VIRT MEM : 8.010612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.594814 s ] [ CPU TIME: 1865.175410 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.786133 GB ] [ VIRT MEM : 8.010612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.596091 s ] [ CPU TIME: 1865.265223 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.786133 GB ] [ VIRT MEM : 8.010612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.596849 s ] [ CPU TIME: 1865.318836 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.786133 GB ] [ VIRT MEM : 8.010612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.597203 s ] [ CPU TIME: 1865.343657 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) 0.2873796969652176E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.8472389257 0.025914 0.193E-01
2 -262.8840698592 0.032425 0.191E-02
3 -262.8845579173 0.031700 0.647E-04
4 -262.8846172558 0.032142 0.273E-05
5 -262.8846202762 0.032062 0.105E-06
6 -262.8846203962 0.032045 0.393E-08
7 -262.8846204011 0.032041 0.120E-09
8 -262.8846204013 0.032041 0.278E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.788078 GB ] [ VIRT MEM : 8.040333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.648253 s ] [ CPU TIME: 1868.941009 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.788078 GB ] [ VIRT MEM : 8.040333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.648909 s ] [ CPU TIME: 1868.987961 s ] <<<<< ..
* Energy of state 1 -262.8846204012801
* S^2 of state 1 0.3204086108493060E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.788254 GB ] [ VIRT MEM : 8.040333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.812674 s ] [ CPU TIME: 1879.567757 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.788254 GB ] [ VIRT MEM : 8.040333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.813075 s ] [ CPU TIME: 1879.596207 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 56
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8846204012801
.. >>>>> [ RES MEM : 1.788254 GB ] [ VIRT MEM : 8.040333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.824007 s ] [ CPU TIME: 1880.366665 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.788254 GB ] [ VIRT MEM : 8.040333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.824387 s ] [ CPU TIME: 1880.394667 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 56
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1970357298851013E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5937166479 0.275E-03 2.3760047129 0.2434223937 2.5640
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.789886 GB ] [ VIRT MEM : 8.084145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.955337 s ] [ CPU TIME: 2095.285549 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 1.789886 GB ] [ VIRT MEM : 8.084145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.955723 s ] [ CPU TIME: 2095.309561 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 56
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2306697663758066
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.88462040
# PT2 -0.70897067 0.00042131
# rPT2 -0.57021147 0.00033885
#
# E+PT2 -263.59359107 0.00042131
# E+rPT2 -263.45483187 0.00033885
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.204086108493060E-002
E = -262.884620401280
Variance = 2.37626700552522
PT norm = 0.493302049092735
PT2 = -0.708970670915666
rPT2 = -0.570211470571023
E+PT2 = -263.593591072196 +/- 4.213120086404726E-004
E+rPT2 = -263.454831871851 +/- 3.388531428328891E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540221448
Ven = -1032.13366841006
Vee = 297.370265579564
Vecp = 0.000000000000000E+000
T = 262.627242207768
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5984 -263.64069061
-0.6192 -263.64541490
-0.6343 -263.64808657
-0.6443 -263.65361484
-0.6519 -263.65587250
-0.6603 -263.65474468
-0.6682 -263.66031375
=========== ===================
* Number of unique alpha determinants 621
* Number of unique beta determinants 622
.. >>>>> [ RES MEM : 1.790016 GB ] [ VIRT MEM : 8.084145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.047130 s ] [ CPU TIME: 2101.352844 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) 0.5357142537832260E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.8847054399 0.032117 0.221E-01
2 -262.9308516099 0.038561 0.178E-02
3 -262.9313997875 0.037511 0.626E-04
4 -262.9314625809 0.037937 0.318E-05
5 -262.9314663951 0.037901 0.186E-06
6 -262.9314666249 0.037886 0.572E-08
7 -262.9314666331 0.037884 0.198E-09
8 -262.9314666333 0.037883 0.634E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.793697 GB ] [ VIRT MEM : 8.084145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.095997 s ] [ CPU TIME: 2104.826537 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.793697 GB ] [ VIRT MEM : 8.084145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.096391 s ] [ CPU TIME: 2104.855782 s ] <<<<< ..
* Energy of state 1 -262.9314666333426
* S^2 of state 1 0.3788326262742023E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.793728 GB ] [ VIRT MEM : 8.084145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.290648 s ] [ CPU TIME: 2116.491470 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.793728 GB ] [ VIRT MEM : 8.084145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.291052 s ] [ CPU TIME: 2116.520518 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 72
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.9314666333426
.. >>>>> [ RES MEM : 1.793728 GB ] [ VIRT MEM : 8.084145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.300446 s ] [ CPU TIME: 2117.193098 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.793728 GB ] [ VIRT MEM : 8.084145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.300828 s ] [ CPU TIME: 2117.220857 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 72
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3356699347496032E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5758519470 0.113E-02 2.2572292420 0.2100154528 4.4731
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.811550 GB ] [ VIRT MEM : 8.084160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.482696 s ] [ CPU TIME: 2462.964454 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 1.811550 GB ] [ VIRT MEM : 8.084160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.483092 s ] [ CPU TIME: 2462.991415 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 72
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2900571520884093
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.93146663
# PT2 -0.64520292 0.00051773
# rPT2 -0.53312037 0.00042779
#
# E+PT2 -263.57666955 0.00051773
# E+rPT2 -263.46458700 0.00042779
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 3.788326262742023E-002
E = -262.931466633343
Variance = 2.26080771521577
PT norm = 0.458517978320604
PT2 = -0.645202918046381
rPT2 = -0.533120365939183
E+PT2 = -263.576669551389 +/- 5.177325577879984E-004
E+rPT2 = -263.464586999282 +/- 4.277937420095884E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540221448
Ven = -1032.16554933955
Vee = 297.315327280905
Vecp = 0.000000000000000E+000
T = 262.667215203852
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5702 -263.60480005
-0.5984 -263.61884747
-0.6192 -263.62699993
-0.6343 -263.63200001
-0.6443 -263.63729431
-0.6519 -263.64035624
-0.6603 -263.64121922
=========== ===================
* Number of unique alpha determinants 1085
* Number of unique beta determinants 1085
.. >>>>> [ RES MEM : 1.811596 GB ] [ VIRT MEM : 8.084160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.655217 s ] [ CPU TIME: 2474.603659 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) 0.1011999696493149E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.9314792523 0.037883 0.246E-01
2 -262.9886186694 0.043001 0.177E-02
3 -262.9892455104 0.041619 0.541E-04
4 -262.9893105354 0.041894 0.231E-05
5 -262.9893139516 0.041877 0.149E-06
6 -262.9893141673 0.041868 0.507E-08
7 -262.9893141749 0.041867 0.176E-09
8 -262.9893141752 0.041867 0.583E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.818096 GB ] [ VIRT MEM : 8.084160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.730884 s ] [ CPU TIME: 2479.961216 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.818096 GB ] [ VIRT MEM : 8.084160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.731297 s ] [ CPU TIME: 2479.990834 s ] <<<<< ..
* Energy of state 1 -262.9893141752248
* S^2 of state 1 0.4186708565401461E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.818115 GB ] [ VIRT MEM : 8.084160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.161894 s ] [ CPU TIME: 2504.256612 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.818115 GB ] [ VIRT MEM : 8.084160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.162327 s ] [ CPU TIME: 2504.288009 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 88
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.9893141752248
.. >>>>> [ RES MEM : 1.818363 GB ] [ VIRT MEM : 8.084160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.171059 s ] [ CPU TIME: 2504.913874 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.818363 GB ] [ VIRT MEM : 8.084160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.171447 s ] [ CPU TIME: 2504.942258 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 88
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6129335761070252E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5630079107 0.301E-03 2.1190964261 0.1760741341 8.0587
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.867226 GB ] [ VIRT MEM : 8.123390 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.934377 s ] [ CPU TIME: 3194.718010 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 1.867226 GB ] [ VIRT MEM : 8.123390 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.934774 s ] [ CPU TIME: 3194.746831 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 88
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3609604505135418
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.98931418
# PT2 -0.57400449 0.00028411
# rPT2 -0.48802721 0.00024155
#
# E+PT2 -263.56331867 0.00028411
# E+rPT2 -263.47734139 0.00024155
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.186708565401461E-002
E = -262.989314175225
Variance = 2.11986816108661
PT norm = 0.419729823481138
PT2 = -0.574004492334621
rPT2 = -0.488027213231478
E+PT2 = -263.563318667559 +/- 2.841100571054424E-004
E+rPT2 = -263.477341388456 +/- 2.415546241742233E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540221448
Ven = -1032.14201135130
Vee = 297.204178831007
Vecp = 0.000000000000000E+000
T = 262.696978123619
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5331 -263.61537762
-0.5702 -263.61104162
-0.5984 -263.61606014
-0.6192 -263.62094735
-0.6343 -263.62466681
-0.6443 -263.62857476
-0.6519 -263.63116435
=========== ===================
* Number of unique alpha determinants 1839
* Number of unique beta determinants 1839
.. >>>>> [ RES MEM : 1.867908 GB ] [ VIRT MEM : 8.123390 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.049990 s ] [ CPU TIME: 3202.813975 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) 0.1913759112358093E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.9893182689 0.041867 0.269E-01
2 -263.0562937663 0.046648 0.179E-02
3 -263.0570645391 0.045172 0.599E-04
4 -263.0571442507 0.045533 0.188E-05
5 -263.0571471400 0.045516 0.112E-06
6 -263.0571472900 0.045511 0.503E-08
7 -263.0571472976 0.045513 0.215E-09
8 -263.0571472979 0.045513 0.742E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.881256 GB ] [ VIRT MEM : 8.132568 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.215818 s ] [ CPU TIME: 3214.617934 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.878674 GB ] [ VIRT MEM : 8.127979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.216641 s ] [ CPU TIME: 3214.677639 s ] <<<<< ..
* Energy of state 1 -263.0571472979269
* S^2 of state 1 0.4551288418914795E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.879658 GB ] [ VIRT MEM : 8.127979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.688102 s ] [ CPU TIME: 3239.268101 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.879658 GB ] [ VIRT MEM : 8.127979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.688513 s ] [ CPU TIME: 3239.298121 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -263.0571472979269
.. >>>>> [ RES MEM : 1.877880 GB ] [ VIRT MEM : 8.124073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.697106 s ] [ CPU TIME: 3239.914450 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 1.877880 GB ] [ VIRT MEM : 8.124073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.697510 s ] [ CPU TIME: 3239.943972 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10747
* Number of fragmented tasks 507
* Number of threads for PT2 72
* Memory (Gb) 0.1167822659015656
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5515261207 0.205E-02 1.9454930989 0.1411594386 7.8092
8 -263.5519751161 0.669E-03 1.9487910108 0.1412379636 9.3988
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.013165 GB ] [ VIRT MEM : 8.252670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.750731 s ] [ CPU TIME: 4024.379916 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.013165 GB ] [ VIRT MEM : 8.252670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.751148 s ] [ CPU TIME: 4024.410037 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4422466050463137
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.05714730
# PT2 -0.49434211 0.00062057
# rPT2 -0.43320903 0.00054383
#
# E+PT2 -263.55148941 0.00062057
# E+rPT2 -263.49035633 0.00054383
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.551288418914795E-002
E = -263.057147297927
Variance = 1.94679075334044
PT norm = 0.375655171219211
PT2 = -0.494342108130400
rPT2 = -0.433209032423676
E+PT2 = -263.551489406057 +/- 6.205722781815032E-004
E+rPT2 = -263.490356330351 +/- 5.438288823841195E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540221448
Ven = -1032.12502257895
Vee = 297.088572601963
Vecp = 0.000000000000000E+000
T = 262.727762457607
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4880 -263.59320889
-0.5331 -263.60211234
-0.5702 -263.60389087
-0.5984 -263.60808534
-0.6192 -263.61211037
-0.6343 -263.61535563
-0.6443 -263.61856527
=========== ===================
* Number of unique alpha determinants 3148
* Number of unique beta determinants 3148
.. >>>>> [ RES MEM : 2.014282 GB ] [ VIRT MEM : 8.248764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.881655 s ] [ CPU TIME: 4033.581815 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) 0.3658490255475044E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.0571766094 0.045505 0.270E-01
2 -263.1332758141 0.045776 0.175E-02
3 -263.1341518698 0.044191 0.553E-04
4 -263.1342352196 0.044486 0.140E-05
5 -263.1342378077 0.044505 0.751E-07
6 -263.1342379255 0.044502 0.357E-08
7 -263.1342379312 0.044504 0.153E-09
8 -263.1342379314 0.044504 0.538E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.032219 GB ] [ VIRT MEM : 8.272556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.303096 s ] [ CPU TIME: 4063.727452 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.024113 GB ] [ VIRT MEM : 8.258686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.304614 s ] [ CPU TIME: 4063.836989 s ] <<<<< ..
* Energy of state 1 -263.1342379314102
* S^2 of state 1 0.4450406669268327E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.019970 GB ] [ VIRT MEM : 8.249405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.928456 s ] [ CPU TIME: 4095.110907 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.019970 GB ] [ VIRT MEM : 8.249405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.928871 s ] [ CPU TIME: 4095.141986 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -263.1342379314102
.. >>>>> [ RES MEM : 2.019817 GB ] [ VIRT MEM : 8.245499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.940321 s ] [ CPU TIME: 4095.962752 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.019817 GB ] [ VIRT MEM : 8.245499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.940714 s ] [ CPU TIME: 4095.992242 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21978
* Number of fragmented tasks 749
* Number of threads for PT2 72
* Memory (Gb) 0.2277225911617279
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5466873176 0.177E-02 1.7451202560 0.1088275265 10.5543
6 -263.5472906037 0.109E-02 1.7465149472 0.1089850635 13.9862
10 -263.5453229506 0.980E-03 1.7382243264 0.1084758333 16.4731
15 -263.5458725918 0.733E-03 1.7408731513 0.1085961805 19.4358
19 -263.5462744832 0.668E-03 1.7429993552 0.1086777397 20.9911
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.234798 GB ] [ VIRT MEM : 8.432049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.270132 s ] [ CPU TIME: 5685.245197 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.234798 GB ] [ VIRT MEM : 8.432049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.270562 s ] [ CPU TIME: 5685.276353 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5308863573555943
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.13423793
# PT2 -0.41203655 0.00066765
# rPT2 -0.37164682 0.00060220
#
# E+PT2 -263.54627448 0.00066765
# E+rPT2 -263.50588475 0.00060220
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 4.450406669268327E-002
E = -263.134237931410
Variance = 1.74299935523867
PT norm = 0.329663069932539
PT2 = -0.412036551772700
rPT2 = -0.371646815866091
E+PT2 = -263.546274483183 +/- 6.676505741175300E-004
E+rPT2 = -263.505884747276 +/- 6.022043649147619E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540221448
Ven = -1032.11551530474
Vee = 296.970153273968
Vecp = 0.000000000000000E+000
T = 262.759583877910
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4332 -263.59962872
-0.4880 -263.59695270
-0.5331 -263.60024898
-0.5702 -263.60162437
-0.5984 -263.60442344
-0.6192 -263.60730548
-0.6343 -263.60977752
=========== ===================
* Number of unique alpha determinants 5512
* Number of unique beta determinants 5513
.. >>>>> [ RES MEM : 2.236305 GB ] [ VIRT MEM : 8.432049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.539395 s ] [ CPU TIME: 5704.255941 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) 0.7073212414979935E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.1342400694 0.044509 0.259E-01
2 -263.2154069991 0.040047 0.152E-02
3 -263.2163059612 0.038659 0.531E-04
4 -263.2163935854 0.038841 0.125E-05
5 -263.2163960139 0.038840 0.653E-07
6 -263.2163961237 0.038835 0.269E-08
7 -263.2163961286 0.038836 0.107E-09
8 -263.2163961288 0.038836 0.482E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.275913 GB ] [ VIRT MEM : 8.485794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.813762 s ] [ CPU TIME: 5795.721081 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.259613 GB ] [ VIRT MEM : 8.457954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.816416 s ] [ CPU TIME: 5795.912059 s ] <<<<< ..
* Energy of state 1 -263.2163961288073
* S^2 of state 1 0.3883628627300276E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.244690 GB ] [ VIRT MEM : 8.440205 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.670085 s ] [ CPU TIME: 5833.936620 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.244690 GB ] [ VIRT MEM : 8.440205 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.670571 s ] [ CPU TIME: 5833.972075 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -263.2163961288073
.. >>>>> [ RES MEM : 2.250397 GB ] [ VIRT MEM : 8.445110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.688314 s ] [ CPU TIME: 5835.245705 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.250397 GB ] [ VIRT MEM : 8.445110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.688792 s ] [ CPU TIME: 5835.280316 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 58301
* Number of fragmented tasks 14092
* Number of threads for PT2 72
* Memory (Gb) 0.4496032416820526
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5449777102 0.941E-03 1.5027694138 0.0796379491 12.4397
7 -263.5453779222 0.683E-03 1.5091439948 0.0795210958 18.5732
8 -263.5453770538 0.588E-03 1.5104116927 0.0794673387 21.2044
12 -263.5455795211 0.535E-03 1.5105724705 0.0795430126 23.4867
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.554752 GB ] [ VIRT MEM : 8.702076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.410737 s ] [ CPU TIME: 7739.478170 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.554752 GB ] [ VIRT MEM : 8.702076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.411225 s ] [ CPU TIME: 7739.513126 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6223141584769433
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.21639613
# PT2 -0.32942259 0.00048364
# rPT2 -0.30511766 0.00044796
#
# E+PT2 -263.54581872 0.00048364
# E+rPT2 -263.52151379 0.00044796
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 3.883628627300276E-002
E = -263.216396128807
Variance = 1.51001774031065
PT norm = 0.282236737346097
PT2 = -0.329422590396471
rPT2 = -0.305117657438281
E+PT2 = -263.545818719204 +/- 4.836449673914953E-004
E+rPT2 = -263.521513786246 +/- 4.479614446134457E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540221448
Ven = -1032.15401724090
Vee = 296.865209022797
Vecp = 0.000000000000000E+000
T = 262.820871867851
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3716 -263.59319207
-0.4332 -263.59587508
-0.4880 -263.59567519
-0.5331 -263.59777728
-0.5702 -263.59900423
-0.5984 -263.60105988
-0.6192 -263.60321618
=========== ===================
* Number of unique alpha determinants 10412
* Number of unique beta determinants 10411
.. >>>>> [ RES MEM : 2.559380 GB ] [ VIRT MEM : 8.702076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.024337 s ] [ CPU TIME: 7783.284101 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) 0.1395258195698261
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.2163965654 0.038836 0.227E-01
2 -263.2962539255 0.028891 0.119E-02
3 -263.2970732350 0.027781 0.488E-04
4 -263.2971590728 0.027753 0.145E-05
5 -263.2971619048 0.027727 0.120E-06
6 -263.2971621053 0.027719 0.656E-08
7 -263.2971621173 0.027720 0.274E-09
8 -263.2971621179 0.027721 0.100E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.629097 GB ] [ VIRT MEM : 8.804626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.114113 s ] [ CPU TIME: 8076.997008 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.596138 GB ] [ VIRT MEM : 8.748955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.118998 s ] [ CPU TIME: 8077.348197 s ] <<<<< ..
* Energy of state 1 -263.2971621178602
* S^2 of state 1 0.2772053116162439E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.563297 GB ] [ VIRT MEM : 8.711842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.589683 s ] [ CPU TIME: 8137.342928 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.563297 GB ] [ VIRT MEM : 8.711842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.590270 s ] [ CPU TIME: 8137.385391 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -263.2971621178602
.. >>>>> [ RES MEM : 2.572094 GB ] [ VIRT MEM : 8.721630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.617236 s ] [ CPU TIME: 8139.321549 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.572094 GB ] [ VIRT MEM : 8.721630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.617798 s ] [ CPU TIME: 8139.362353 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 138266
* Number of fragmented tasks 23619
* Number of threads for PT2 72
* Memory (Gb) 0.8933645427227020
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5489661454 0.318E-03 1.2617268406 0.0554650921 15.6283
5 -263.5493076498 0.555E-03 1.2588990956 0.0556467625 17.9670
6 -263.5499437227 0.806E-03 1.2622925048 0.0557858400 21.3845
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.340675 GB ] [ VIRT MEM : 9.391182 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.387885 s ] [ CPU TIME: 9678.413643 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 3.340675 GB ] [ VIRT MEM : 9.391182 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.388482 s ] [ CPU TIME: 9678.456384 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7090593406584754
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.29716212
# PT2 -0.25278160 0.00080551
# rPT2 -0.23942508 0.00076295
#
# E+PT2 -263.54994372 0.00080551
# E+rPT2 -263.53658719 0.00076295
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 2.772053116162439E-002
E = -263.297162117860
Variance = 1.26229250479739
PT norm = 0.236190262254209
PT2 = -0.252781604867607
rPT2 = -0.239425075895607
E+PT2 = -263.549943722728 +/- 8.055120508798644E-004
E+rPT2 = -263.536587193756 +/- 7.629502313578019E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540221448
Ven = -1032.21733368619
Vee = 296.779759171362
Vecp = 0.000000000000000E+000
T = 262.888872175523
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3051 -263.59152417
-0.3716 -263.59224470
-0.4332 -263.59391305
-0.4880 -263.59425367
-0.5331 -263.59576676
-0.5702 -263.59680832
-0.5984 -263.59836857
=========== ===================
* Number of unique beta determinants 20807
* Number of unique alpha determinants 20806
.. >>>>> [ RES MEM : 3.335640 GB ] [ VIRT MEM : 9.381508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.487376 s ] [ CPU TIME: 9828.653564 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) 0.2788768410682678
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.2971633272 0.027721 0.173E-01
2 -263.3646236494 0.015268 0.730E-03
3 -263.3652221622 0.014703 0.416E-04
4 -263.3652944490 0.014646 0.120E-05
5 -263.3652968144 0.014624 0.933E-07
6 -263.3652969849 0.014618 0.486E-08
7 -263.3652969948 0.014617 0.216E-09
8 -263.3652969953 0.014618 0.952E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.474621 GB ] [ VIRT MEM : 9.585621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.037870 s ] [ CPU TIME: 10932.792079 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.408821 GB ] [ VIRT MEM : 9.474773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.046683 s ] [ CPU TIME: 10933.425430 s ] <<<<< ..
* Energy of state 1 -263.3652969952648
* S^2 of state 1 0.1461769174611982E-01
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.337044 GB ] [ VIRT MEM : 9.401039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.563521 s ] [ CPU TIME: 11006.188466 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.337044 GB ] [ VIRT MEM : 9.401039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.564320 s ] [ CPU TIME: 11006.246110 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -263.3652969952648
.. >>>>> [ RES MEM : 3.353443 GB ] [ VIRT MEM : 9.418568 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.617249 s ] [ CPU TIME: 11010.011779 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.353443 GB ] [ VIRT MEM : 9.418568 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.618009 s ] [ CPU TIME: 11010.066372 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 296194
* Number of fragmented tasks 35759
* Number of threads for PT2 72
* Memory (Gb) 1.780887144804001
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5583195582 0.221E-02 1.0530481908 0.0387807768 26.4377
4 -263.5582318646 0.148E-02 1.0541089319 0.0386989964 32.8457
5 -263.5587009539 0.128E-02 1.0598633633 0.0387320237 36.6217
6 -263.5580446600 0.124E-02 1.0551527959 0.0386121414 42.5948
8 -263.5580773969 0.984E-03 1.0564613684 0.0385821722 44.7116
9 -263.5583816785 0.919E-03 1.0608188688 0.0385618645 49.2527
10 -263.5584848418 0.826E-03 1.0623112977 0.0385468251 50.4675
11 -263.5586104733 0.735E-03 1.0620744160 0.0385890693 52.1142
12 -263.5589906349 0.774E-03 1.0640477827 0.0386712821 64.1867
13 -263.5592355449 0.753E-03 1.0657427301 0.0387006039 68.6207
17 -263.5597214977 0.702E-03 1.0689076776 0.0387799527 72.7761
18 -263.5598842594 0.682E-03 1.0702513605 0.0388071947 76.4992
19 -263.5596017285 0.705E-03 1.0678672140 0.0387735793 78.9057
20 -263.5595197615 0.674E-03 1.0668813436 0.0387839836 83.8907
21 -263.5596560011 0.690E-03 1.0679658410 0.0388279073 93.5837
23 -263.5594971862 0.652E-03 1.0672292117 0.0387995348 97.9109
24 -263.5593268459 0.648E-03 1.0661619704 0.0387664793 99.9199
27 -263.5595479492 0.605E-03 1.0666236238 0.0388282993 107.0479
29 -263.5598207145 0.595E-03 1.0677522859 0.0388882893 111.8107
30 -263.5598356135 0.575E-03 1.0674952275 0.0389054063 119.1037
33 -263.5600209288 0.532E-03 1.0690947884 0.0389187471 121.4717
34 -263.5597556002 0.581E-03 1.0673288818 0.0388726774 123.3668
35 -263.5599440712 0.595E-03 1.0684215260 0.0389056857 125.9247
36 -263.5599122493 0.579E-03 1.0677181276 0.0389149985 129.1420
37 -263.5599509874 0.564E-03 1.0675675878 0.0389334451 135.4019
39 -263.5599065275 0.536E-03 1.0669495362 0.0389386442 138.5767
40 -263.5599880044 0.529E-03 1.0673937064 0.0389532833 140.9007
41 -263.5598378279 0.537E-03 1.0662055302 0.0389328359 143.4048
42 -263.5598096171 0.525E-03 1.0662478489 0.0389237697 147.8997
43 -263.5599259099 0.517E-03 1.0666111725 0.0389540066 151.0437
45 -263.5599600341 0.494E-03 1.0669777186 0.0389570445 154.3587
47 -263.5598117079 0.488E-03 1.0657161350 0.0389409410 161.4604
50 -263.5597415260 0.461E-03 1.0645485912 0.0389547302 167.5961
51 -263.5597314411 0.452E-03 1.0644166859 0.0389548084 171.2809
53 -263.5596990653 0.437E-03 1.0642674365 0.0389506243 173.7368
54 -263.5596223861 0.435E-03 1.0638105353 0.0389425249 175.5185
55 -263.5596227885 0.427E-03 1.0638057587 0.0389444992 180.4345
58 -263.5594808319 0.420E-03 1.0630144269 0.0389170880 187.3288
62 -263.5593651552 0.411E-03 1.0620836835 0.0388990527 190.2709
63 -263.5593476185 0.405E-03 1.0618462694 0.0388999748 194.4054
67 -263.5592424998 0.378E-03 1.0607400822 0.0388939864 198.6218
69 -263.5591939834 0.371E-03 1.0608183426 0.0388768314 201.2679
70 -263.5592403667 0.368E-03 1.0612309232 0.0388815446 205.0041
71 -263.5591655169 0.371E-03 1.0609697478 0.0388629893 207.9417
74 -263.5591601548 0.358E-03 1.0606784420 0.0388711243 215.9330
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.869820 GB ] [ VIRT MEM : 9.705269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 381.354897 s ] [ CPU TIME: 26482.157866 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.869820 GB ] [ VIRT MEM : 9.705269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 381.355692 s ] [ CPU TIME: 26482.214714 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7773530731505408
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.36529700
# PT2 -0.19389839 0.00035522
# rPT2 -0.18664180 0.00034193
#
# E+PT2 -263.55919538 0.00035522
# E+rPT2 -263.55193880 0.00034193
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 1.461769174611982E-002
E = -263.365296995265
Variance = 1.06085925900761
PT norm = 0.197179469890746
PT2 = -0.193898386971853
rPT2 = -0.186641801626891
E+PT2 = -263.559195382237 +/- 3.552237901991948E-004
E+rPT2 = -263.551938796892 +/- 3.419296530462351E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540221448
Ven = -1032.29772346671
Vee = 296.728916095839
Vecp = 0.000000000000000E+000
T = 262.951970154158
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2394 -263.60622211
-0.3051 -263.59900274
-0.3716 -263.59686009
-0.4332 -263.59674040
-0.4880 -263.59643242
-0.5331 -263.59713234
-0.5702 -263.59769359
=========== ===================
* Number of unique beta determinants 45157
* Number of unique alpha determinants 45021
.. >>>>> [ RES MEM : 3.960327 GB ] [ VIRT MEM : 9.793434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 389.208198 s ] [ CPU TIME: 27045.662543 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) 0.5680956766009331
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3652971392 0.014618 0.996E-02
2 -263.4074027907 0.004145 0.260E-03
3 -263.4077308625 0.003954 0.338E-04
4 -263.4077704097 0.003937 0.155E-05
5 -263.4077732055 0.003941 0.167E-06
6 -263.4077735031 0.003940 0.831E-08
7 -263.4077735208 0.003940 0.330E-09
8 -263.4077735216 0.003941 0.160E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.205227 GB ] [ VIRT MEM : 10.166172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 449.674574 s ] [ CPU TIME: 31338.660234 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.926956 GB ] [ VIRT MEM : 9.798485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 449.710906 s ] [ CPU TIME: 31341.269972 s ] <<<<< ..
* Energy of state 1 -263.4077735216149
* S^2 of state 1 0.3940570017706717E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.907780 GB ] [ VIRT MEM : 9.775120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 454.360876 s ] [ CPU TIME: 31444.818437 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 3.907780 GB ] [ VIRT MEM : 9.775120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 454.362049 s ] [ CPU TIME: 31444.903212 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -263.4077735216149
.. >>>>> [ RES MEM : 3.937126 GB ] [ VIRT MEM : 9.804909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 454.475997 s ] [ CPU TIME: 31453.084996 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 3.937126 GB ] [ VIRT MEM : 9.804909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 454.477122 s ] [ CPU TIME: 31453.167099 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 574116
* Number of fragmented tasks 46237
* Number of threads for PT2 72
* Memory (Gb) 3.555932348966599
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5623574325 0.420E-02 0.8933830841 0.0291357238 63.0464
4 -263.5626152295 0.290E-02 0.8966561632 0.0291138565 64.7426
6 -263.5617627962 0.193E-02 0.8916560004 0.0289286465 83.6954
7 -263.5617203327 0.162E-02 0.8930706712 0.0288569262 88.1903
9 -263.5619460910 0.131E-02 0.8954008044 0.0288906882 101.5795
10 -263.5613823192 0.117E-02 0.8918680018 0.0287997311 107.2565
12 -263.5613093300 0.961E-03 0.8913614401 0.0287743608 123.3903
13 -263.5612027842 0.889E-03 0.8896369765 0.0287853245 129.5979
16 -263.5616385467 0.818E-03 0.8937522113 0.0288387796 131.4654
17 -263.5616882504 0.769E-03 0.8945504190 0.0288353813 134.4170
18 -263.5614889175 0.752E-03 0.8927301823 0.0288124516 148.4330
19 -263.5616288548 0.725E-03 0.8942411611 0.0288192176 155.9739
20 -263.5620408668 0.804E-03 0.8972143486 0.0288838630 159.4326
21 -263.5619965335 0.766E-03 0.8966599153 0.0288797780 167.3179
22 -263.5620745567 0.723E-03 0.8969689304 0.0289064595 176.8439
24 -263.5621491486 0.671E-03 0.8979047753 0.0289019245 186.1683
25 -263.5620148856 0.657E-03 0.8967977788 0.0288824800 189.5834
26 -263.5622248955 0.666E-03 0.8984471126 0.0289136033 192.8755
27 -263.5625834425 0.736E-03 0.9013621013 0.0289624579 200.8504
28 -263.5626154967 0.709E-03 0.9018145600 0.0289636337 205.7814
29 -263.5626708670 0.686E-03 0.9020921089 0.0289734365 211.4194
30 -263.5629718797 0.729E-03 0.9046047094 0.0290105686 219.6574
31 -263.5627558514 0.738E-03 0.9031232961 0.0289820744 240.8296
34 -263.5628534862 0.680E-03 0.9031996849 0.0290043636 245.8774
35 -263.5629135013 0.630E-03 0.9030626457 0.0290412644 247.9374
36 -263.5629992173 0.618E-03 0.9035947656 0.0290494972 252.8169
37 -263.5630288450 0.602E-03 0.9037605920 0.0290522762 257.8389
39 -263.5629580419 0.591E-03 0.9038256549 0.0290275003 267.9084
40 -263.5629607191 0.576E-03 0.9041399856 0.0290198122 269.2951
41 -263.5630398689 0.567E-03 0.9046211304 0.0290347169 272.9570
42 -263.5630350110 0.553E-03 0.9043142342 0.0290389585 284.4802
43 -263.5630850245 0.543E-03 0.9047403900 0.0290455320 297.2615
45 -263.5631543980 0.523E-03 0.9052574527 0.0290559682 301.5494
46 -263.5629704875 0.544E-03 0.9038328232 0.0290342475 313.1195
49 -263.5630555442 0.521E-03 0.9043598171 0.0290495646 320.1055
50 -263.5629349976 0.525E-03 0.9036598192 0.0290272339 321.5504
51 -263.5629458209 0.515E-03 0.9036460756 0.0290303551 324.4994
52 -263.5630073274 0.508E-03 0.9040399422 0.0290385125 333.7691
53 -263.5630729367 0.503E-03 0.9047051969 0.0290464055 340.9713
55 -263.5630609271 0.486E-03 0.9047895986 0.0290401771 361.4501
62 -263.5635572348 0.447E-03 0.9082797735 0.0291183200 367.0354
63 -263.5635739212 0.440E-03 0.9086906064 0.0291125253 380.0083
64 -263.5635560054 0.433E-03 0.9085930856 0.0291077858 385.5113
69 -263.5636537007 0.412E-03 0.9091371234 0.0291242442 398.5924
70 -263.5637837458 0.408E-03 0.9099210995 0.0291524093 401.1466
71 -263.5638015026 0.403E-03 0.9101747573 0.0291501999 406.5044
73 -263.5638177650 0.392E-03 0.9103495512 0.0291474469 410.2225
75 -263.5637099333 0.391E-03 0.9095685403 0.0291322350 414.8734
77 -263.5636747861 0.391E-03 0.9092608165 0.0291270364 428.3384
78 -263.5636537499 0.387E-03 0.9091500319 0.0291235194 432.5618
80 -263.5636399312 0.377E-03 0.9088996275 0.0291255374 439.6334
81 -263.5637262110 0.383E-03 0.9095786564 0.0291351967 443.7324
83 -263.5636387646 0.390E-03 0.9093914837 0.0291086016 446.4894
84 -263.5636377337 0.385E-03 0.9092938713 0.0291106638 458.0984
86 -263.5636799035 0.378E-03 0.9095087648 0.0291182282 462.6104
87 -263.5637248475 0.377E-03 0.9099880514 0.0291223868 468.8424
89 -263.5637658059 0.371E-03 0.9101218052 0.0291309104 472.0816
90 -263.5637295144 0.368E-03 0.9099257203 0.0291239691 475.3204
91 -263.5637600470 0.366E-03 0.9101970425 0.0291261845 482.9726
92 -263.5637972288 0.363E-03 0.9104689351 0.0291308570 487.3774
93 -263.5638342355 0.361E-03 0.9106392971 0.0291386179 498.1021
97 -263.5639292807 0.349E-03 0.9115456219 0.0291418852 504.3234
98 -263.5639042401 0.346E-03 0.9114472962 0.0291363273 507.7794
100 -263.5638328638 0.344E-03 0.9108957056 0.0291267837 512.3534
103 -263.5639644863 0.347E-03 0.9117614166 0.0291465750 520.5754
104 -263.5639376085 0.345E-03 0.9115594415 0.0291422838 529.6685
107 -263.5639181429 0.339E-03 0.9112446090 0.0291440163 533.3776
108 -263.5639608895 0.339E-03 0.9115144748 0.0291501341 538.4614
111 -263.5639390585 0.335E-03 0.9114148262 0.0291457717 553.2584
114 -263.5639741748 0.322E-03 0.9117308827 0.0291461267 560.6324
115 -263.5640255827 0.323E-03 0.9122540546 0.0291494149 564.8807
117 -263.5640473178 0.320E-03 0.9123594699 0.0291540484 569.6749
120 -263.5641016366 0.314E-03 0.9127518370 0.0291606635 573.5854
121 -263.5641132981 0.312E-03 0.9129518282 0.0291615748 579.5514
122 -263.5641077065 0.309E-03 0.9129363844 0.0291606872 581.4064
123 -263.5641496056 0.309E-03 0.9132159156 0.0291673789 593.2296
125 -263.5642141901 0.304E-03 0.9136427734 0.0291796849 610.6363
128 -263.5642309189 0.299E-03 0.9139623220 0.0291767728 612.3713
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.443657 GB ] [ VIRT MEM : 10.000847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1069.493291 s ] [ CPU TIME: 75462.298037 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 4.443657 GB ] [ VIRT MEM : 10.000847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1069.507218 s ] [ CPU TIME: 75463.284775 s ] <<<<< ..
* Number of selectors 327680
* 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 0.8203514589085539
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.40777352
# PT2 -0.15644030 0.00029922
# rPT2 -0.15200531 0.00029074
#
# E+PT2 -263.56421382 0.00029922
# E+rPT2 -263.55977883 0.00029074
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 3.940570017706717E-003
E = -263.407773521615
Variance = 0.913717268420197
PT norm = 0.170811542158150
PT2 = -0.156440302575004
rPT2 = -0.152005307125190
E+PT2 = -263.564213824190 +/- 2.992213147277656E-004
E+rPT2 = -263.559778828740 +/- 2.907385571041747E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540221448
Ven = -1032.34413895225
Vee = 296.697928486868
Vecp = 0.000000000000000E+000
T = 262.986896722324
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1866 -263.59418550
-0.2394 -263.60095954
-0.3051 -263.59850997
-0.3716 -263.59719790
-0.4332 -263.59704318
-0.4880 -263.59677350
-0.5331 -263.59724664
=========== ===================
* Number of unique beta determinants 94189
* Number of unique alpha determinants 93744
.. >>>>> [ RES MEM : 4.596561 GB ] [ VIRT MEM : 10.145309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1093.992342 s ] [ CPU TIME: 77214.762216 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) 1.147514127194881
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4077735271 0.003941 0.304E-02
2 -263.4206194418 0.001715 0.408E-03
3 -263.4211163127 0.001789 0.572E-04
4 -263.4212879978 0.002017 0.211E-04
5 -263.4213191043 0.002059 0.676E-06
6 -263.4213207211 0.002044 0.777E-07
7 -263.4213208798 0.002034 0.944E-08
8 -263.4213209003 0.002031 0.122E-08
9 -263.4213209027 0.002030 0.931E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.179981 GB ] [ VIRT MEM : 10.872612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1305.967515 s ] [ CPU TIME: 92256.997708 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.594200 GB ] [ VIRT MEM : 10.138714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1306.081160 s ] [ CPU TIME: 92264.497021 s ] <<<<< ..
* Energy of state 1 -263.4213209026512
* S^2 of state 1 0.2030105163081824E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.595703 GB ] [ VIRT MEM : 10.138714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1315.193036 s ] [ CPU TIME: 92433.559866 s ] <<<<< ..
* Number of generators 655357
.. >>>>> [ RES MEM : 4.595703 GB ] [ VIRT MEM : 10.138714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1315.194954 s ] [ CPU TIME: 92433.696997 s ] <<<<< ..
* Number of selectors 655357
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -263.4213209026512
.. >>>>> [ RES MEM : 4.674252 GB ] [ VIRT MEM : 10.217335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1315.504651 s ] [ CPU TIME: 92455.635768 s ] <<<<< ..
* Number of generators 655357
.. >>>>> [ RES MEM : 4.674252 GB ] [ VIRT MEM : 10.217335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1315.506562 s ] [ CPU TIME: 92455.773571 s ] <<<<< ..
* Number of selectors 655357
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 1141567
* Number of fragmented tasks 50476
* Number of threads for PT2 72
* Memory (Gb) 7.106059452109039
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5663622463 0.284E-02 0.8658696469 0.0263873405 118.0902
4 -263.5665640586 0.194E-02 0.8689536896 0.0263879918 147.1731
5 -263.5652917267 0.200E-02 0.8628740728 0.0260932535 152.9341
6 -263.5660773495 0.181E-02 0.8680587198 0.0261794569 170.7111
7 -263.5659155487 0.153E-02 0.8694065324 0.0260857319 194.4410
8 -263.5661198302 0.133E-02 0.8703488884 0.0261336211 199.5263
9 -263.5662957584 0.118E-02 0.8705292494 0.0261958200 212.5869
10 -263.5664050358 0.116E-02 0.8722380342 0.0262167064 228.2061
11 -263.5662157089 0.106E-02 0.8710885306 0.0261629021 232.9463
12 -263.5666636671 0.107E-02 0.8736964250 0.0262447592 247.9350
13 -263.5663240266 0.104E-02 0.8715166240 0.0261795486 255.9442
14 -263.5664681824 0.975E-03 0.8721790225 0.0262139686 276.5899
15 -263.5665244349 0.908E-03 0.8730238013 0.0262170374 281.0571
18 -263.5669033661 0.788E-03 0.8733533229 0.0263264589 293.7911
19 -263.5669937645 0.751E-03 0.8737533462 0.0263496542 329.2761
20 -263.5667790192 0.744E-03 0.8717140278 0.0263340278 333.9318
22 -263.5669263296 0.648E-03 0.8729048889 0.0263453775 341.8935
23 -263.5668994188 0.620E-03 0.8735252276 0.0263179800 367.2961
24 -263.5669336844 0.594E-03 0.8742336153 0.0263079708 396.3311
27 -263.5669319572 0.554E-03 0.8752053150 0.0262913823 415.0761
28 -263.5670217866 0.541E-03 0.8751467123 0.0263207760 425.3486
29 -263.5669437518 0.528E-03 0.8746293362 0.0263055509 435.3661
30 -263.5670475094 0.520E-03 0.8750589405 0.0263292650 445.4972
31 -263.5669143217 0.521E-03 0.8743914351 0.0262990024 449.1321
32 -263.5670159413 0.514E-03 0.8752997856 0.0263041104 462.5672
33 -263.5671501042 0.516E-03 0.8760541026 0.0263254743 489.5491
35 -263.5672451836 0.542E-03 0.8768487875 0.0263420370 500.8652
36 -263.5671771656 0.531E-03 0.8764910201 0.0263345333 531.9279
38 -263.5670719380 0.539E-03 0.8760074580 0.0263129101 535.7121
39 -263.5671219057 0.527E-03 0.8762236680 0.0263233476 542.4021
41 -263.5672375327 0.513E-03 0.8770678753 0.0263399659 547.7187
42 -263.5671756831 0.504E-03 0.8765272097 0.0263331904 579.6931
43 -263.5672492749 0.498E-03 0.8770133296 0.0263472735 598.5501
44 -263.5671770997 0.492E-03 0.8763868314 0.0263381093 601.8717
46 -263.5672086976 0.470E-03 0.8761236478 0.0263572567 609.9081
47 -263.5672763967 0.465E-03 0.8761848814 0.0263789446 627.6101
48 -263.5672373148 0.457E-03 0.8755347682 0.0263829319 630.8121
50 -263.5672541809 0.441E-03 0.8757879771 0.0263795819 634.1271
51 -263.5672603058 0.432E-03 0.8758875665 0.0263762584 645.1527
52 -263.5673278118 0.429E-03 0.8765147906 0.0263832178 675.4421
54 -263.5672626049 0.416E-03 0.8764887220 0.0263663025 687.4661
55 -263.5671219795 0.389E-03 0.8756230640 0.0263496420 695.9631
56 -263.5670642748 0.387E-03 0.8752414107 0.0263412773 700.1474
59 -263.5671057614 0.368E-03 0.8756465574 0.0263420632 719.2811
60 -263.5671487785 0.364E-03 0.8757198003 0.0263548732 730.8621
61 -263.5670695631 0.367E-03 0.8754308764 0.0263362024 738.8171
62 -263.5670301551 0.363E-03 0.8751266243 0.0263307041 751.3081
64 -263.5672540222 0.385E-03 0.8768844168 0.0263630200 758.1331
67 -263.5671721694 0.374E-03 0.8764476077 0.0263437492 759.6080
68 -263.5671393189 0.370E-03 0.8762257953 0.0263363247 777.4871
70 -263.5672132622 0.372E-03 0.8762800378 0.0263578494 791.6601
73 -263.5671899716 0.354E-03 0.8757882317 0.0263638950 816.7069
75 -263.5672335262 0.355E-03 0.8759703158 0.0263725589 829.1401
76 -263.5672758065 0.353E-03 0.8762151600 0.0263809388 830.9434
77 -263.5672632685 0.348E-03 0.8761503550 0.0263773367 847.4862
79 -263.5672943076 0.341E-03 0.8761836838 0.0263879412 859.3931
80 -263.5672867310 0.336E-03 0.8762077187 0.0263848203 875.6171
82 -263.5672310286 0.331E-03 0.8758790028 0.0263733416 892.9791
83 -263.5671804254 0.331E-03 0.8756314717 0.0263621707 903.2185
86 -263.5673253691 0.321E-03 0.8758984599 0.0264041621 928.8011
89 -263.5672882507 0.320E-03 0.8754341910 0.0264033195 935.9421
91 -263.5672551278 0.314E-03 0.8752702389 0.0263963943 962.1741
92 -263.5672298126 0.312E-03 0.8750369121 0.0263939421 973.5971
96 -263.5673281902 0.309E-03 0.8756999141 0.0264041569 1004.9571
98 -263.5672845643 0.305E-03 0.8755079179 0.0263950919 1008.6551
100 -263.5672632977 0.299E-03 0.8752996644 0.0263925655 1011.2862
101 -263.5672396784 0.297E-03 0.8752071620 0.0263858947 1019.6291
104 -263.5673051378 0.296E-03 0.8758241590 0.0263933127 1052.6951
105 -263.5673171139 0.294E-03 0.8759571679 0.0263941544 1062.1341
106 -263.5673501582 0.293E-03 0.8761698224 0.0263990772 1063.6635
111 -263.5674493352 0.276E-03 0.8767801234 0.0264148169 1087.4181
112 -263.5675079351 0.280E-03 0.8770338461 0.0264281490 1099.7431
114 -263.5674802594 0.277E-03 0.8767567217 0.0264262973 1108.9405
115 -263.5674923425 0.275E-03 0.8768951359 0.0264272389 1131.1478
120 -263.5674735717 0.265E-03 0.8766240509 0.0264269902 1143.5900
121 -263.5674692959 0.263E-03 0.8765621322 0.0264269963 1146.2813
123 -263.5674160502 0.263E-03 0.8761423136 0.0264192215 1184.6784
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.000114 GB ] [ VIRT MEM : 10.153706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2503.404571 s ] [ CPU TIME: 177478.838591 s ] <<<<< ..
* Number of generators 655357
.. >>>>> [ RES MEM : 5.000114 GB ] [ VIRT MEM : 10.153706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2503.406411 s ] [ CPU TIME: 177478.971006 s ] <<<<< ..
* Number of selectors 655357
* 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 0.8325478923405926
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.42132090
# PT2 -0.14609515 0.00026272
# rPT2 -0.14233477 0.00025596
#
# E+PT2 -263.56741605 0.00026272
# E+rPT2 -263.56365568 0.00025596
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.030105163081824E-003
E = -263.421320902651
Variance = 0.876142313577171
PT norm = 0.162539907450190
PT2 = -0.146095147506219
rPT2 = -0.142334773593519
E+PT2 = -263.567416050157 +/- 2.627210257375419E-004
E+rPT2 = -263.563655676245 +/- 2.559587936691616E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540221448
Ven = -1032.35740285526
Vee = 296.682046210029
Vecp = 0.000000000000000E+000
T = 263.002495521134
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1520 -263.62071667
-0.1866 -263.59923395
-0.2394 -263.60203824
-0.3051 -263.59966849
-0.3716 -263.59831533
-0.4332 -263.59798817
-0.4880 -263.59764128
=========== ===================
* Number of unique beta determinants 179449
* Number of unique alpha determinants 172129
.. >>>>> [ RES MEM : 4.334179 GB ] [ VIRT MEM : 9.625465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2552.665030 s ] [ CPU TIME: 180982.534183 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) 2.268526025116444
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4213209167 0.002030 0.885E-03
2 -263.4249049852 0.002421 0.182E-03
3 -263.4251035940 0.002596 0.305E-04
4 -263.4251769833 0.002849 0.972E-05
5 -263.4251931439 0.002938 0.535E-06
6 -263.4251945644 0.002932 0.117E-06
7 -263.4251947765 0.002924 0.868E-08
8 -263.4251948010 0.002921 0.128E-08
9 -263.4251948035 0.002919 0.128E-09
10 -263.4251948039 0.002919 0.167E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.533703 GB ] [ VIRT MEM : 11.057472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3030.148518 s ] [ CPU TIME: 214546.733076 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.303440 GB ] [ VIRT MEM : 9.591152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3030.291372 s ] [ CPU TIME: 214553.042280 s ] <<<<< ..
* Energy of state 1 -263.4251948038586
* S^2 of state 1 0.2918797681064917E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.211452 GB ] [ VIRT MEM : 9.419052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3048.359655 s ] [ CPU TIME: 214857.010910 s ] <<<<< ..
* Number of generators 1310709
.. >>>>> [ RES MEM : 4.211452 GB ] [ VIRT MEM : 9.419052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3048.363050 s ] [ CPU TIME: 214857.254987 s ] <<<<< ..
* Number of selectors 1310709
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -263.4251948038586
.. >>>>> [ RES MEM : 4.313416 GB ] [ VIRT MEM : 9.521561 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3049.074751 s ] [ CPU TIME: 214906.838714 s ] <<<<< ..
* Number of generators 1310709
.. >>>>> [ RES MEM : 4.313416 GB ] [ VIRT MEM : 9.521561 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3049.078102 s ] [ CPU TIME: 214907.079782 s ] <<<<< ..
* Number of selectors 1310709
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 2111371
* Number of fragmented tasks 52091
* Number of threads for PT2 72
* Memory (Gb) 14.20631360422820
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5657000089 0.361E-02 0.8498840028 0.0251649392 263.9564
5 -263.5672711200 0.265E-02 0.8598550151 0.0254509051 298.7065
6 -263.5676814566 0.218E-02 0.8616835329 0.0255337682 361.3896
8 -263.5687088257 0.172E-02 0.8678712219 0.0256971218 378.6524
9 -263.5687064481 0.138E-02 0.8673493901 0.0256990923 439.1375
11 -263.5695793975 0.137E-02 0.8732597354 0.0258397326 444.5285
13 -263.5691548646 0.118E-02 0.8702692127 0.0257838909 481.1955
15 -263.5696558020 0.110E-02 0.8728209968 0.0258973036 503.1985
16 -263.5696458118 0.103E-02 0.8724529435 0.0258974495 536.3515
17 -263.5698450446 0.987E-03 0.8725000444 0.0259694848 552.7134
18 -263.5696056053 0.961E-03 0.8700385813 0.0259627586 576.6144
19 -263.5693018915 0.959E-03 0.8682682877 0.0259069811 578.4425
20 -263.5686604360 0.929E-03 0.8658066026 0.0257388961 611.1975
21 -263.5685960246 0.885E-03 0.8647882116 0.0257464737 627.2024
22 -263.5687656186 0.861E-03 0.8668646655 0.0257499125 633.0664
23 -263.5684559945 0.880E-03 0.8644231328 0.0257064509 685.7385
24 -263.5685569684 0.848E-03 0.8647989698 0.0257347121 713.3163
26 -263.5681040356 0.843E-03 0.8619047819 0.0256646851 715.9675
27 -263.5679836560 0.820E-03 0.8604927450 0.0256623538 750.6305
28 -263.5679906491 0.790E-03 0.8601722056 0.0256743622 771.6164
29 -263.5682551448 0.807E-03 0.8620317485 0.0257127465 784.8809
30 -263.5683723204 0.789E-03 0.8621703214 0.0257466168 809.2034
31 -263.5683273942 0.764E-03 0.8620516841 0.0257327537 842.9244
32 -263.5683390310 0.728E-03 0.8621504008 0.0257308340 847.1365
33 -263.5683629709 0.706E-03 0.8621667229 0.0257401772 879.2352
34 -263.5683967275 0.686E-03 0.8624463338 0.0257453511 909.5709
35 -263.5683458371 0.668E-03 0.8621287088 0.0257413514 935.1093
38 -263.5683097328 0.622E-03 0.8620933227 0.0257303269 956.1315
39 -263.5683474201 0.607E-03 0.8623776526 0.0257324350 968.5678
40 -263.5682626140 0.597E-03 0.8618226188 0.0257187999 976.9775
41 -263.5683060844 0.584E-03 0.8622975136 0.0257157642 1036.6277
42 -263.5683502693 0.572E-03 0.8625761854 0.0257238254 1049.5910
43 -263.5682857794 0.562E-03 0.8624220293 0.0257065398 1072.6926
45 -263.5683046876 0.537E-03 0.8624534153 0.0257073317 1075.1218
46 -263.5682269746 0.513E-03 0.8621848898 0.0256873302 1102.9497
47 -263.5680839051 0.522E-03 0.8612718365 0.0256597919 1153.6317
48 -263.5680950556 0.511E-03 0.8609793039 0.0256721503 1161.0992
50 -263.5680189920 0.494E-03 0.8602283036 0.0256681481 1164.0755
51 -263.5680721211 0.487E-03 0.8604387160 0.0256810129 1208.0806
52 -263.5680945460 0.478E-03 0.8608670071 0.0256755399 1216.6175
53 -263.5681114397 0.469E-03 0.8608698123 0.0256772775 1239.1062
55 -263.5682320827 0.460E-03 0.8616936847 0.0256983119 1256.1515
56 -263.5682015399 0.453E-03 0.8615013432 0.0256905561 1273.1017
59 -263.5680661458 0.435E-03 0.8610009124 0.0256567335 1288.3305
60 -263.5681298278 0.432E-03 0.8613447463 0.0256682338 1302.8129
61 -263.5681409852 0.425E-03 0.8615993349 0.0256659674 1318.0086
62 -263.5681248655 0.419E-03 0.8615895851 0.0256618431 1329.9705
64 -263.5681720159 0.407E-03 0.8620697179 0.0256669124 1409.8845
71 -263.5681068474 0.416E-03 0.8610088301 0.0256794739 1453.0487
74 -263.5680938113 0.400E-03 0.8609356903 0.0256725982 1501.6656
77 -263.5681938023 0.397E-03 0.8618842117 0.0256823603 1517.6123
78 -263.5682374892 0.395E-03 0.8621602374 0.0256893035 1543.6677
80 -263.5682426046 0.386E-03 0.8623274292 0.0256842393 1559.5628
81 -263.5682457697 0.381E-03 0.8623994619 0.0256828786 1569.4056
82 -263.5682212132 0.377E-03 0.8622207213 0.0256796780 1594.2206
83 -263.5681910430 0.374E-03 0.8620650283 0.0256734901 1630.3146
85 -263.5681991650 0.368E-03 0.8622357618 0.0256713903 1658.8287
89 -263.5681083176 0.358E-03 0.8614362506 0.0256672687 1662.2555
91 -263.5680694359 0.354E-03 0.8611428173 0.0256607471 1712.8216
92 -263.5680989711 0.351E-03 0.8613315690 0.0256662036 1737.4464
94 -263.5680291341 0.348E-03 0.8608310204 0.0256557915 1742.4821
95 -263.5680368754 0.344E-03 0.8610142809 0.0256543202 1753.2569
96 -263.5680114502 0.342E-03 0.8608662407 0.0256505257 1787.8936
97 -263.5680081680 0.338E-03 0.8608412985 0.0256497080 1828.2247
101 -263.5679622346 0.323E-03 0.8604746647 0.0256441388 1835.5096
103 -263.5679990193 0.318E-03 0.8606581181 0.0256499220 1869.3312
105 -263.5679545116 0.317E-03 0.8601737785 0.0256472605 1919.0876
111 -263.5680639020 0.316E-03 0.8614396325 0.0256537440 1940.6743
114 -263.5681705315 0.324E-03 0.8619619197 0.0256754997 2009.0746
120 -263.5682712029 0.303E-03 0.8621781508 0.0257024658 2034.5167
122 -263.5682753474 0.299E-03 0.8624488965 0.0256976894 2059.3316
123 -263.5682502086 0.297E-03 0.8621134885 0.0256971823 2094.2496
125 -263.5682236094 0.295E-03 0.8620174117 0.0256916588 2129.3234
126 -263.5681800259 0.296E-03 0.8616923576 0.0256853454 2138.0263
127 -263.5681851893 0.294E-03 0.8617483986 0.0256853378 2143.3855
128 -263.5681896920 0.291E-03 0.8616956100 0.0256883152 2158.5907
131 -263.5682067746 0.293E-03 0.8618947527 0.0256886325 2228.9285
134 -263.5681591542 0.286E-03 0.8617963050 0.0256771285 2234.2997
135 -263.5681645727 0.284E-03 0.8617542641 0.0256801803 2241.6870
137 -263.5681858732 0.280E-03 0.8618265527 0.0256854943 2259.7283
141 -263.5682075128 0.274E-03 0.8617472329 0.0256941614 2281.2399
142 -263.5682034744 0.272E-03 0.8617694770 0.0256923046 2297.2288
143 -263.5681991955 0.266E-03 0.8620119615 0.0256825913 2322.9486
144 -263.5682040415 0.264E-03 0.8619803937 0.0256848426 2338.2889
146 -263.5681820921 0.267E-03 0.8618664163 0.0256806859 2363.3618
147 -263.5681903020 0.265E-03 0.8620088755 0.0256798093 2367.9032
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.503368 GB ] [ VIRT MEM : 10.618267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5423.103754 s ] [ CPU TIME: 384637.531371 s ] <<<<< ..
* Number of generators 1310709
.. >>>>> [ RES MEM : 5.503368 GB ] [ VIRT MEM : 10.618267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5423.107016 s ] [ CPU TIME: 384637.765640 s ] <<<<< ..
* Number of selectors 1310709
* Number of comb teeth 100
* pt2_n_tasks_max 132
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8361664781536537
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.42519480
# PT2 -0.14299550 0.00026539
# rPT2 -0.13941534 0.00025874
#
# E+PT2 -263.56819030 0.00026539
# E+rPT2 -263.56461014 0.00025874
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.918797681064917E-003
E = -263.425194803859
Variance = 0.862008875480227
PT norm = 0.160249210052863
PT2 = -0.142995498152385
rPT2 = -0.139415338834474
E+PT2 = -263.568190302011 +/- 2.653886592198111E-004
E+rPT2 = -263.564610142693 +/- 2.587441585645457E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540221448
Ven = -1032.35937984097
Vee = 296.673211638009
Vecp = 0.000000000000000E+000
T = 263.009433177653
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1423 -263.61018995
-0.1520 -263.61878642
-0.1866 -263.60087745
-0.2394 -263.60257149
-0.3051 -263.60028787
-0.3716 -263.59895479
-0.4332 -263.59856486
=========== ===================
* Number of unique beta determinants 351938
* Number of unique alpha determinants 346703
.. >>>>> [ RES MEM : 5.667099 GB ] [ VIRT MEM : 11.065617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5529.110933 s ] [ CPU TIME: 392127.593987 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) 4.516366552561522
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4251948048 0.002919 0.298E-03
2 -263.4265078010 0.003288 0.148E-04
3 -263.4265246544 0.003287 0.218E-05
4 -263.4265284470 0.003314 0.406E-06
5 -263.4265292496 0.003335 0.491E-07
6 -263.4265293566 0.003337 0.111E-07
7 -263.4265293790 0.003336 0.185E-08
8 -263.4265293833 0.003335 0.168E-09
9 -263.4265293837 0.003335 0.206E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.816830 GB ] [ VIRT MEM : 13.795952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6450.621694 s ] [ CPU TIME: 456803.207083 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.473171 GB ] [ VIRT MEM : 10.864788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6450.900334 s ] [ CPU TIME: 456809.983439 s ] <<<<< ..
* Energy of state 1 -263.4265293836891
* S^2 of state 1 0.3334994753252447E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.225407 GB ] [ VIRT MEM : 10.502522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6488.262892 s ] [ CPU TIME: 457338.604278 s ] <<<<< ..
* Number of generators 2621416
.. >>>>> [ RES MEM : 5.225407 GB ] [ VIRT MEM : 10.502522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6488.269027 s ] [ CPU TIME: 457339.044783 s ] <<<<< ..
* Number of selectors 2621416
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -263.4265293836891
.. >>>>> [ RES MEM : 5.559986 GB ] [ VIRT MEM : 10.839287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6489.918822 s ] [ CPU TIME: 457440.832746 s ] <<<<< ..
* Number of generators 2621416
.. >>>>> [ RES MEM : 5.559986 GB ] [ VIRT MEM : 10.839287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6489.924905 s ] [ CPU TIME: 457441.270044 s ] <<<<< ..
* Number of selectors 2621416
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3977396
* Number of fragmented tasks 52443
* Number of threads for PT2 72
* Memory (Gb) 28.40678521364927
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5682634906 0.373E-02 0.8669947721 0.0250796877 349.1513
4 -263.5695002121 0.285E-02 0.8710756581 0.0253717673 401.3762
5 -263.5683735374 0.242E-02 0.8600424372 0.0252934709 485.4617
6 -263.5684432637 0.195E-02 0.8590289202 0.0253496547 504.7831
7 -263.5681696892 0.166E-02 0.8558116860 0.0253679739 576.3706
8 -263.5687931800 0.157E-02 0.8612895530 0.0254167003 610.6137
9 -263.5683702490 0.139E-02 0.8579752879 0.0253791028 672.5648
10 -263.5683164959 0.124E-02 0.8576346000 0.0253743894 680.2181
11 -263.5682993348 0.112E-02 0.8543594399 0.0254641249 764.3007
12 -263.5685281515 0.104E-02 0.8550476838 0.0255285065 833.5217
13 -263.5682826891 0.991E-03 0.8536396687 0.0254855696 848.8137
14 -263.5677680692 0.106E-02 0.8508251914 0.0253890848 906.2750
15 -263.5682222099 0.108E-02 0.8540202046 0.0254502838 941.0227
16 -263.5681661635 0.101E-02 0.8539233198 0.0254471400 984.1937
17 -263.5680029687 0.967E-03 0.8531966749 0.0254063323 1041.0517
19 -263.5678140074 0.890E-03 0.8522585611 0.0253516364 1121.4057
20 -263.5677266995 0.887E-03 0.8523295149 0.0253189980 1134.4944
21 -263.5675566901 0.861E-03 0.8521745398 0.0252593562 1166.3864
22 -263.5675107754 0.821E-03 0.8518796103 0.0252491654 1176.6322
23 -263.5675790157 0.788E-03 0.8528150663 0.0252502241 1231.3947
24 -263.5679198956 0.829E-03 0.8555498357 0.0252958225 1302.3537
25 -263.5678713536 0.796E-03 0.8554465369 0.0252753824 1360.1196
28 -263.5682645199 0.757E-03 0.8587563749 0.0253340977 1428.1593
29 -263.5682442218 0.730E-03 0.8582649823 0.0253424556 1468.5257
30 -263.5683002316 0.708E-03 0.8585495529 0.0253419753 1549.6867
31 -263.5682105323 0.690E-03 0.8580490162 0.0253249587 1589.0078
32 -263.5683535567 0.689E-03 0.8588974967 0.0253510546 1607.7697
33 -263.5681955436 0.686E-03 0.8581829977 0.0253195164 1623.4648
34 -263.5682998266 0.674E-03 0.8588646839 0.0253400929 1733.5438
36 -263.5685628844 0.664E-03 0.8605791028 0.0253834698 1744.6037
37 -263.5686352975 0.650E-03 0.8612000781 0.0253941915 1841.6338
38 -263.5686663463 0.633E-03 0.8610761837 0.0254095326 1847.6032
40 -263.5688686525 0.617E-03 0.8619907352 0.0254551210 1856.9981
41 -263.5687284610 0.618E-03 0.8605067250 0.0254474178 1928.8358
43 -263.5685704000 0.604E-03 0.8591129275 0.0254258324 1983.1077
44 -263.5685991551 0.591E-03 0.8589077546 0.0254413785 1999.0311
45 -263.5687520408 0.598E-03 0.8597630957 0.0254713183 2054.7307
47 -263.5687184207 0.574E-03 0.8595795023 0.0254597906 2156.5147
49 -263.5686734732 0.557E-03 0.8599069134 0.0254330414 2177.4296
50 -263.5686628482 0.545E-03 0.8600140561 0.0254263002 2207.6957
51 -263.5686463436 0.535E-03 0.8600607567 0.0254180053 2273.3157
52 -263.5686369186 0.524E-03 0.8600585223 0.0254130522 2279.7815
53 -263.5686176914 0.507E-03 0.8597237283 0.0254180777 2305.3980
54 -263.5686244362 0.497E-03 0.8597314205 0.0254237189 2327.5465
55 -263.5684900504 0.507E-03 0.8586873084 0.0254069116 2368.6888
58 -263.5686628315 0.493E-03 0.8603832266 0.0254250294 2418.9378
59 -263.5685953638 0.489E-03 0.8594473103 0.0254256734 2428.6737
60 -263.5685579399 0.482E-03 0.8594108874 0.0254156150 2439.6977
61 -263.5684995639 0.478E-03 0.8591759723 0.0253999360 2501.1436
63 -263.5684923102 0.463E-03 0.8589006099 0.0254043999 2577.3334
68 -263.5684635190 0.442E-03 0.8585567762 0.0254060036 2620.1297
69 -263.5685090962 0.438E-03 0.8589861686 0.0254098978 2629.3767
70 -263.5685453345 0.434E-03 0.8593007402 0.0254150750 2668.6760
71 -263.5685861296 0.429E-03 0.8596491253 0.0254193093 2703.6638
72 -263.5686243318 0.425E-03 0.8600022655 0.0254250469 2731.0578
74 -263.5686567379 0.417E-03 0.8605923473 0.0254202428 2777.1237
76 -263.5685720415 0.411E-03 0.8599789769 0.0254061820 2822.7601
77 -263.5686350745 0.410E-03 0.8603107115 0.0254190480 2884.0376
78 -263.5687111519 0.412E-03 0.8609453564 0.0254287384 2958.9047
80 -263.5687343230 0.414E-03 0.8612139481 0.0254289692 2972.4328
82 -263.5686189129 0.412E-03 0.8602560051 0.0254123008 3003.9267
83 -263.5685991237 0.408E-03 0.8602525211 0.0254067154 3055.2869
84 -263.5686678068 0.395E-03 0.8603331430 0.0254278875 3058.3138
85 -263.5686535403 0.390E-03 0.8601384282 0.0254282218 3065.1987
86 -263.5686315789 0.387E-03 0.8600284339 0.0254247560 3079.3440
87 -263.5685908978 0.384E-03 0.8595718270 0.0254232981 3166.5786
89 -263.5685481225 0.378E-03 0.8592525879 0.0254168694 3188.0308
91 -263.5684426631 0.378E-03 0.8585966533 0.0253984304 3239.6940
93 -263.5684206446 0.370E-03 0.8583149065 0.0253988457 3272.9921
95 -263.5684153439 0.367E-03 0.8582049199 0.0253994328 3300.4917
97 -263.5683623600 0.363E-03 0.8578042239 0.0253936641 3363.4077
100 -263.5684042234 0.335E-03 0.8581413029 0.0253974681 3408.3803
101 -263.5683745488 0.333E-03 0.8581441437 0.0253869131 3416.3236
103 -263.5683037137 0.331E-03 0.8574609839 0.0253802092 3483.6557
105 -263.5683037795 0.328E-03 0.8577218706 0.0253741505 3544.4185
106 -263.5683505298 0.328E-03 0.8581100102 0.0253802758 3575.1087
111 -263.5683866048 0.317E-03 0.8583392115 0.0253871361 3650.7184
113 -263.5684382613 0.313E-03 0.8586285964 0.0253974720 3727.2042
115 -263.5684833556 0.316E-03 0.8589772273 0.0254052897 3745.0898
119 -263.5685193488 0.299E-03 0.8591391894 0.0254160256 3759.5825
120 -263.5684984927 0.297E-03 0.8588616104 0.0254158828 3857.9098
123 -263.5685442557 0.294E-03 0.8589901050 0.0254272355 3912.1572
124 -263.5685389157 0.292E-03 0.8589098403 0.0254268907 3952.6114
125 -263.5685780259 0.292E-03 0.8591163100 0.0254342228 3960.6907
126 -263.5685832676 0.290E-03 0.8590692237 0.0254368663 4028.1467
131 -263.5686807815 0.275E-03 0.8598600998 0.0254487737 4088.0172
132 -263.5687116596 0.274E-03 0.8601579993 0.0254520747 4100.8978
135 -263.5686939131 0.272E-03 0.8599259748 0.0254517459 4116.7470
136 -263.5687045404 0.270E-03 0.8601583769 0.0254503850 4177.9826
137 -263.5687183188 0.268E-03 0.8602029753 0.0254534026 4187.1201
138 -263.5687455955 0.268E-03 0.8603331364 0.0254582324 4191.5560
139 -263.5687781206 0.268E-03 0.8605758229 0.0254625978 4208.0732
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.458645 GB ] [ VIRT MEM : 12.135681 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10709.971821 s ] [ CPU TIME: 758095.093792 s ] <<<<< ..
* Number of generators 2621416
.. >>>>> [ RES MEM : 7.458645 GB ] [ VIRT MEM : 12.135681 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10709.978106 s ] [ CPU TIME: 758095.545506 s ] <<<<< ..
* Number of selectors 2621416
* Number of comb teeth 100
* pt2_n_tasks_max 263
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8371092622499617
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.42652938
# PT2 -0.14224874 0.00026774
# rPT2 -0.13871665 0.00026109
#
# E+PT2 -263.56877812 0.00026774
# E+rPT2 -263.56524603 0.00026109
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.334994753252447E-003
E = -263.426529383689
Variance = 0.860575822879668
PT norm = 0.159570040329906
PT2 = -0.142248736919768
rPT2 = -0.138716650640387
E+PT2 = -263.568778120609 +/- 2.677399509279447E-004
E+rPT2 = -263.565246034329 +/- 2.610918735699847E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540221448
Ven = -1032.35943986623
Vee = 296.669756745391
Vecp = 0.000000000000000E+000
T = 263.011613515707
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1394 -263.69149514
-0.1423 -263.62147979
-0.1520 -263.62046420
-0.1866 -263.60220286
-0.2394 -263.60316096
-0.3051 -263.60084963
-0.3716 -263.59950263
=========== ===================
* Number of unique beta determinants 653112
* Number of unique alpha determinants 652098
.. >>>>> [ RES MEM : 6.806442 GB ] [ VIRT MEM : 12.521751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10975.514174 s ] [ CPU TIME: 776681.819823 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) 8.882643792778254
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4265293852 0.003335 0.343E-03
2 -263.4280757242 0.003768 0.171E-04
3 -263.4280960526 0.003813 0.304E-05
4 -263.4281025845 0.003890 0.832E-06
5 -263.4281046851 0.003940 0.935E-07
6 -263.4281048929 0.003945 0.154E-07
7 -263.4281049261 0.003943 0.183E-08
8 -263.4281049310 0.003942 0.320E-09
9 -263.4281049316 0.003941 0.369E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.635464 GB ] [ VIRT MEM : 18.513897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13290.642971 s ] [ CPU TIME: 938321.694919 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.791737 GB ] [ VIRT MEM : 12.496304 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13291.167058 s ] [ CPU TIME: 938325.803727 s ] <<<<< ..
* Energy of state 1 -263.4281049316221
* S^2 of state 1 0.3940782449031950E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.704727 GB ] [ VIRT MEM : 12.048893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13364.127230 s ] [ CPU TIME: 939360.614071 s ] <<<<< ..
* Number of generators 5242763
.. >>>>> [ RES MEM : 6.704727 GB ] [ VIRT MEM : 12.048893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13364.138993 s ] [ CPU TIME: 939361.458706 s ] <<<<< ..
* Number of selectors 5242763
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -263.4281049316221
.. >>>>> [ RES MEM : 7.680553 GB ] [ VIRT MEM : 13.024982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13367.840760 s ] [ CPU TIME: 939556.101597 s ] <<<<< ..
* Number of generators 5242763
.. >>>>> [ RES MEM : 7.680553 GB ] [ VIRT MEM : 13.024982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13367.851937 s ] [ CPU TIME: 939556.112688 s ] <<<<< ..
* Number of selectors 5242763
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 7512179
* Number of fragmented tasks 52953
* Number of threads for PT2 72
* Memory (Gb) 33.15245627988130
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5700417314 0.216E-02 0.8577317234 0.0254191275 749.0432
4 -263.5681229096 0.255E-02 0.8439253939 0.0250963963 822.2576
5 -263.5678615096 0.201E-02 0.8417925314 0.0250771584 1017.0966
6 -263.5681387701 0.164E-02 0.8404270227 0.0252200795 1094.9272
7 -263.5683123169 0.139E-02 0.8404288700 0.0252924789 1253.1687
8 -263.5685772570 0.123E-02 0.8440811461 0.0252957551 1413.2756
9 -263.5686516264 0.106E-02 0.8467072553 0.0252374381 1508.4296
10 -263.5689338057 0.990E-03 0.8499412303 0.0252483962 1592.2591
11 -263.5687540262 0.912E-03 0.8486507101 0.0252201227 1636.4417
12 -263.5686051716 0.844E-03 0.8477756250 0.0251954618 1819.1876
13 -263.5688811431 0.825E-03 0.8508404570 0.0251940038 1912.9311
14 -263.5687639033 0.772E-03 0.8510644700 0.0251453513 2047.5184
15 -263.5686724151 0.723E-03 0.8511941086 0.0251178306 2149.2786
16 -263.5686322795 0.677E-03 0.8514357032 0.0250930836 2170.1577
17 -263.5685602229 0.640E-03 0.8514956741 0.0250644592 2233.2756
18 -263.5686511203 0.609E-03 0.8530121113 0.0250511447 2406.9865
19 -263.5686311317 0.576E-03 0.8527647070 0.0250492660 2496.4677
20 -263.5688919970 0.533E-03 0.8530372314 0.0251454136 2622.7452
21 -263.5689911845 0.516E-03 0.8538448495 0.0251509697 2638.4656
22 -263.5690862505 0.501E-03 0.8544188720 0.0251667493 2729.8834
23 -263.5690579790 0.480E-03 0.8538939618 0.0251751467 2788.2007
24 -263.5692674340 0.506E-03 0.8549962894 0.0252150458 2950.9566
25 -263.5692358297 0.486E-03 0.8544406284 0.0252176313 3018.1665
26 -263.5695449573 0.561E-03 0.8568673133 0.0252674281 3137.6170
27 -263.5696612481 0.553E-03 0.8572729379 0.0253009111 3203.0894
28 -263.5697012672 0.534E-03 0.8574402277 0.0253125941 3334.1566
29 -263.5696402513 0.519E-03 0.8569414160 0.0253093530 3490.8082
30 -263.5696669269 0.502E-03 0.8570061338 0.0253160630 3550.3626
31 -263.5697190533 0.498E-03 0.8575210334 0.0253193895 3687.4445
32 -263.5697777386 0.486E-03 0.8575600474 0.0253361107 3724.6436
33 -263.5698103578 0.472E-03 0.8575569770 0.0253461152 3798.4612
34 -263.5698140507 0.458E-03 0.8580962228 0.0253349667 3992.2967
35 -263.5696748232 0.466E-03 0.8569389403 0.0253172357 4036.9306
36 -263.5698448405 0.484E-03 0.8580630457 0.0253416638 4126.3756
37 -263.5696719132 0.502E-03 0.8572439378 0.0253026934 4130.8705
38 -263.5697514831 0.495E-03 0.8572139785 0.0253287323 4250.2976
39 -263.5696887203 0.486E-03 0.8566394345 0.0253236578 4307.8097
40 -263.5697419818 0.477E-03 0.8569298360 0.0253337112 4412.6195
41 -263.5697312548 0.465E-03 0.8570105374 0.0253307904 4523.4326
42 -263.5696749861 0.468E-03 0.8567586611 0.0253198355 4606.5646
43 -263.5697189040 0.459E-03 0.8568947264 0.0253307526 4717.8538
44 -263.5698038308 0.456E-03 0.8572470271 0.0253500880 4744.7063
45 -263.5696754413 0.464E-03 0.8568233571 0.0253173429 4827.4716
46 -263.5697196295 0.456E-03 0.8568309239 0.0253293886 4898.1577
47 -263.5697424315 0.447E-03 0.8570421091 0.0253322470 4987.8508
48 -263.5697705667 0.438E-03 0.8570048672 0.0253421117 5037.6747
49 -263.5697735309 0.429E-03 0.8567612673 0.0253509100 5073.6153
50 -263.5697017538 0.427E-03 0.8564223179 0.0253345735 5217.2169
51 -263.5696565719 0.421E-03 0.8561703473 0.0253273619 5288.9146
52 -263.5696219862 0.414E-03 0.8563068059 0.0253124878 5333.3389
53 -263.5696737972 0.382E-03 0.8569196640 0.0253144284 5412.8525
54 -263.5696400960 0.377E-03 0.8562987026 0.0253192918 5508.1671
55 -263.5696142306 0.371E-03 0.8562531934 0.0253123447 5619.3313
58 -263.5695999372 0.368E-03 0.8560586248 0.0253100788 5679.5696
59 -263.5695926939 0.362E-03 0.8562810291 0.0253036757 5684.6836
60 -263.5696024526 0.356E-03 0.8565081359 0.0253006361 5789.3228
61 -263.5695585532 0.353E-03 0.8562574179 0.0252932802 5860.1377
62 -263.5695869992 0.349E-03 0.8564231922 0.0252976177 5942.8400
63 -263.5696073555 0.344E-03 0.8566457595 0.0252989114 6077.4144
67 -263.5696159482 0.339E-03 0.8565000983 0.0253068233 6165.4495
68 -263.5696259482 0.327E-03 0.8568625769 0.0252977865 6184.9537
69 -263.5696460057 0.323E-03 0.8570321318 0.0252986932 6292.1616
70 -263.5696286964 0.319E-03 0.8570057013 0.0252928105 6332.3146
71 -263.5696159191 0.315E-03 0.8568116849 0.0252923228 6411.9516
72 -263.5695642586 0.315E-03 0.8564297415 0.0252856730 6448.0280
73 -263.5695641631 0.310E-03 0.8563703897 0.0252886562 6457.2896
74 -263.5695178191 0.310E-03 0.8560112857 0.0252828319 6554.9925
75 -263.5695095931 0.306E-03 0.8559349920 0.0252813674 6584.2236
76 -263.5695055189 0.301E-03 0.8559724916 0.0252776238 6698.6229
77 -263.5695382852 0.299E-03 0.8562838041 0.0252800122 6740.6416
78 -263.5695331707 0.296E-03 0.8564734839 0.0252752107 6845.6340
79 -263.5696694701 0.322E-03 0.8573371589 0.0252974648 6903.1557
80 -263.5696731747 0.318E-03 0.8571104112 0.0253045063 6944.5981
81 -263.5696111228 0.306E-03 0.8568832030 0.0252877919 7005.1337
82 -263.5696459779 0.305E-03 0.8572102256 0.0252898439 7075.4719
84 -263.5697320794 0.306E-03 0.8575258572 0.0253125555 7206.6982
85 -263.5697146253 0.303E-03 0.8574593565 0.0253088969 7235.3577
86 -263.5696883035 0.301E-03 0.8572076415 0.0253061551 7288.2127
87 -263.5696853641 0.297E-03 0.8572069322 0.0253049967 7418.0659
88 -263.5696556938 0.295E-03 0.8567975744 0.0253062136 7430.2377
89 -263.5697274759 0.301E-03 0.8572094316 0.0253191218 7442.5396
91 -263.5697379650 0.294E-03 0.8572163031 0.0253221877 7579.2257
92 -263.5697349568 0.291E-03 0.8572705381 0.0253186557 7626.9265
93 -263.5697655254 0.290E-03 0.8575745947 0.0253224152 7710.6869
95 -263.5697314914 0.286E-03 0.8571829054 0.0253200811 7754.0781
96 -263.5697544610 0.283E-03 0.8574241826 0.0253211991 7801.4623
97 -263.5697822223 0.282E-03 0.8575676878 0.0253258174 7935.9486
98 -263.5698314981 0.283E-03 0.8575979846 0.0253412194 7969.1652
101 -263.5697461551 0.288E-03 0.8570284833 0.0253269298 8013.5747
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.224266 GB ] [ VIRT MEM : 13.989563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21404.343135 s ] [ CPU TIME: 1512361.101766 s ] <<<<< ..
* Number of generators 5242763
.. >>>>> [ RES MEM : 9.224266 GB ] [ VIRT MEM : 13.989563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21404.355447 s ] [ CPU TIME: 1512361.113170 s ] <<<<< ..
* Number of selectors 5242763
* Number of comb teeth 100
* pt2_n_tasks_max 525
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8379517275646213
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.42810493
# PT2 -0.14166453 0.00028648
# rPT2 -0.13816516 0.00027941
#
# E+PT2 -263.56976946 0.00028648
# E+rPT2 -263.56627009 0.00027941
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.940782449031950E-003
E = -263.428104931622
Variance = 0.857354689659689
PT norm = 0.159145987279773
PT2 = -0.141664530027471
rPT2 = -0.138165159512087
E+PT2 = -263.569769461650 +/- 2.864844008391864E-004
E+rPT2 = -263.566270091134 +/- 2.794077171751837E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540221448
Ven = -1032.36062780199
Vee = 296.665964421265
Vecp = 0.000000000000000E+000
T = 263.015018227650
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1387 -263.82282720
-0.1394 -263.74709347
-0.1423 -263.64101722
-0.1520 -263.62478670
-0.1866 -263.60390874
-0.2394 -263.60402752
-0.3051 -263.60156097
=========== ===================
* Number of unique beta determinants 1174889
* Number of unique alpha determinants 1181779
.. >>>>> [ RES MEM : 9.978794 GB ] [ VIRT MEM : 16.681610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22214.191410 s ] [ CPU TIME: 1568736.398002 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 72
* Memory(Gb) 17.39753316342831
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4281049318 0.003941 0.283E-03
2 -263.4294410160 0.004381 0.885E-05
3 -263.4294524491 0.004381 0.165E-05
4 -263.4294552783 0.004395 0.320E-06
5 -263.4294563977 0.004402 0.583E-07
6 -263.4294565287 0.004396 0.852E-08
7 -263.4294565461 0.004394 0.127E-08
8 -263.4294565488 0.004394 0.141E-09
9 -263.4294565491 0.004394 0.125E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.588970 GB ] [ VIRT MEM : 28.616665 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29394.727120 s ] [ CPU TIME: 2068437.178650 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.901627 GB ] [ VIRT MEM : 16.583447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29395.666531 s ] [ CPU TIME: 2068443.692507 s ] <<<<< ..
* Energy of state 1 -263.4294565490818
* S^2 of state 1 0.4394008515637789E-02
* Saved determinants 10485760
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.611485 GB ] [ VIRT MEM : 13.288212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29543.378581 s ] [ CPU TIME: 2070441.345026 s ] <<<<< ..
* Number of generators 10485458
.. >>>>> [ RES MEM : 8.611485 GB ] [ VIRT MEM : 13.288212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29543.401518 s ] [ CPU TIME: 2070442.992741 s ] <<<<< ..
* Number of selectors 10485458
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4294565490818
.. >>>>> [ RES MEM : 9.666599 GB ] [ VIRT MEM : 14.346157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29550.862456 s ] [ CPU TIME: 2070829.388632 s ] <<<<< ..
* Number of generators 10485458
.. >>>>> [ RES MEM : 9.666599 GB ] [ VIRT MEM : 14.346157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29550.884485 s ] [ CPU TIME: 2070829.410548 s ] <<<<< ..
* Number of selectors 10485458
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 13900974
* Number of fragmented tasks 53261
* Number of threads for PT2 72
* Memory (Gb) 32.91650627426803
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5676879970 0.158E-02 0.8316838211 0.0248044592 1461.9055
4 -263.5691805874 0.195E-02 0.8426558935 0.0250137649 1783.6751
5 -263.5698634259 0.168E-02 0.8486466373 0.0251206041 2163.7817
6 -263.5693657331 0.145E-02 0.8464499064 0.0250063447 2412.3710
7 -263.5702148071 0.150E-02 0.8533284180 0.0251387643 2841.3011
8 -263.5703668070 0.130E-02 0.8555779305 0.0251553582 3060.3045
9 -263.5703410250 0.112E-02 0.8578773909 0.0250876608 3392.7927
10 -263.5704255223 0.100E-02 0.8589486894 0.0250976893 3548.0951
11 -263.5703848978 0.905E-03 0.8569897999 0.0251320496 3742.0116
12 -263.5706942102 0.883E-03 0.8595720371 0.0251620898 4025.3909
13 -263.5702298395 0.939E-03 0.8560015802 0.0251041806 4305.8782
14 -263.5700230575 0.893E-03 0.8555178887 0.0250308647 4582.3985
15 -263.5698788207 0.843E-03 0.8556979175 0.0249868832 4965.7660
17 -263.5698191067 0.745E-03 0.8568814114 0.0249336536 5203.0601
18 -263.5698214405 0.701E-03 0.8572396334 0.0249264243 5361.0293
19 -263.5697183902 0.650E-03 0.8561923602 0.0249134307 5663.7170
20 -263.5697786574 0.619E-03 0.8559926493 0.0249430012 5944.8270
21 -263.5697581756 0.589E-03 0.8561491968 0.0249294863 5986.1460
22 -263.5699390917 0.590E-03 0.8572537927 0.0249565698 6293.2291
23 -263.5697530308 0.594E-03 0.8552265720 0.0249428335 6485.1877
24 -263.5697672801 0.569E-03 0.8552603804 0.0249438370 6755.5450
25 -263.5698978662 0.561E-03 0.8554440077 0.0249810596 6936.9284
26 -263.5698944663 0.539E-03 0.8556898090 0.0249727205 7015.4659
27 -263.5699448253 0.521E-03 0.8560998104 0.0249777235 7309.7798
28 -263.5700733565 0.518E-03 0.8569238199 0.0250012480 7602.1720
29 -263.5697515097 0.596E-03 0.8541766628 0.0249674579 7937.4849
30 -263.5697737832 0.575E-03 0.8535919594 0.0249901982 8206.8603
31 -263.5695512336 0.600E-03 0.8525238710 0.0249434371 8410.2213
32 -263.5694894760 0.584E-03 0.8522594087 0.0249261268 8585.6069
33 -263.5694678587 0.566E-03 0.8521088485 0.0249255245 8914.7624
34 -263.5695009406 0.550E-03 0.8525183710 0.0249266089 9101.3792
35 -263.5696321986 0.550E-03 0.8535590376 0.0249425615 9298.5440
36 -263.5698480200 0.577E-03 0.8543646086 0.0249922837 9553.2102
37 -263.5699535651 0.571E-03 0.8546330496 0.0250200645 9647.0391
38 -263.5699033082 0.558E-03 0.8539897681 0.0250202799 9704.3534
39 -263.5698142078 0.551E-03 0.8533217408 0.0250056101 9947.3598
40 -263.5701047892 0.611E-03 0.8552066564 0.0250487824 10032.9981
41 -263.5700046372 0.604E-03 0.8545578475 0.0250315459 10310.7400
42 -263.5698024885 0.614E-03 0.8529173895 0.0250079127 10588.6525
43 -263.5699107024 0.610E-03 0.8539755536 0.0250148429 10915.0904
44 -263.5699623665 0.598E-03 0.8541004825 0.0250267171 10948.1338
45 -263.5699266211 0.585E-03 0.8537767632 0.0250202251 11168.8711
46 -263.5698924150 0.574E-03 0.8538108544 0.0250072417 11212.6830
47 -263.5698110745 0.567E-03 0.8533822851 0.0249895000 11473.5751
48 -263.5697638659 0.557E-03 0.8527789901 0.0249893252 11677.5392
49 -263.5697943096 0.546E-03 0.8530488586 0.0249946453 11754.9348
50 -263.5697913951 0.535E-03 0.8536369573 0.0249769284 12011.5311
51 -263.5697738617 0.525E-03 0.8535749896 0.0249731587 12160.6240
52 -263.5698405477 0.519E-03 0.8542849737 0.0249751873 12379.7806
53 -263.5700087172 0.514E-03 0.8553403514 0.0249991198 12462.0391
54 -263.5699635070 0.507E-03 0.8552214552 0.0249897641 12622.1481
55 -263.5699150111 0.500E-03 0.8544824645 0.0249955550 12879.4981
56 -263.5698595454 0.494E-03 0.8541180831 0.0249863307 12894.1070
58 -263.5699266743 0.480E-03 0.8546523071 0.0249969071 13125.3708
59 -263.5698733381 0.475E-03 0.8543192703 0.0249886112 13133.4672
60 -263.5698750453 0.467E-03 0.8542894563 0.0249910731 13341.4692
61 -263.5698481914 0.460E-03 0.8541136214 0.0249878672 13375.9703
62 -263.5699170026 0.458E-03 0.8544640310 0.0250015999 13508.4182
63 -263.5699315365 0.451E-03 0.8541890079 0.0250130946 13799.4021
67 -263.5698534896 0.440E-03 0.8541254645 0.0249793306 13964.2400
68 -263.5698519736 0.434E-03 0.8541688839 0.0249780542 14170.9638
69 -263.5697944159 0.431E-03 0.8537517731 0.0249693620 14375.5900
71 -263.5697342103 0.425E-03 0.8535403189 0.0249590098 14630.2543
73 -263.5698531455 0.422E-03 0.8544244768 0.0249773389 14709.1043
74 -263.5698040530 0.419E-03 0.8539310032 0.0249727225 14945.3259
75 -263.5698357057 0.414E-03 0.8543368384 0.0249707149 15072.1120
76 -263.5698403145 0.409E-03 0.8542623075 0.0249741309 15156.3921
77 -263.5698870486 0.406E-03 0.8545611975 0.0249809750 15391.4882
78 -263.5697832719 0.414E-03 0.8538909526 0.0249660517 15578.9871
79 -263.5698092043 0.410E-03 0.8542112175 0.0249677798 15706.8500
80 -263.5697718684 0.406E-03 0.8537966266 0.0249668097 15856.3120
81 -263.5698368338 0.392E-03 0.8541325081 0.0249823604 15968.5797
82 -263.5698568297 0.387E-03 0.8542973699 0.0249826162 16197.6581
84 -263.5698489960 0.378E-03 0.8539721826 0.0249888176 16368.9307
85 -263.5698158891 0.375E-03 0.8536300485 0.0249845077 16450.3938
86 -263.5698362027 0.371E-03 0.8537419878 0.0249879448 16755.0446
87 -263.5698580237 0.368E-03 0.8537487015 0.0249946763 16891.5907
89 -263.5698283724 0.361E-03 0.8534330689 0.0249947442 16967.6500
90 -263.5698107032 0.357E-03 0.8533331954 0.0249906985 17043.5761
91 -263.5698056185 0.353E-03 0.8532465604 0.0249896478 17292.0351
92 -263.5698364377 0.351E-03 0.8536007697 0.0249915547 17445.8331
93 -263.5698055723 0.348E-03 0.8533759659 0.0249874341 17566.5134
94 -263.5698349959 0.346E-03 0.8536722290 0.0249892290 17650.5300
95 -263.5697410536 0.343E-03 0.8529872480 0.0249731486 17744.9181
96 -263.5697650917 0.341E-03 0.8529995149 0.0249802835 17835.0631
97 -263.5697910985 0.338E-03 0.8529354630 0.0249914258 18035.0839
98 -263.5698347424 0.338E-03 0.8532748805 0.0249967567 18161.6111
100 -263.5698587318 0.331E-03 0.8536040365 0.0249951507 18266.3593
101 -263.5698223873 0.330E-03 0.8531272063 0.0249955420 18384.6970
103 -263.5698246453 0.326E-03 0.8532469622 0.0249935221 18602.4962
104 -263.5698294743 0.323E-03 0.8533528758 0.0249938445 18750.1541
105 -263.5698136768 0.320E-03 0.8532834180 0.0249908413 18943.4890
107 -263.5697676405 0.316E-03 0.8529580475 0.0249838468 18987.0150
108 -263.5697664668 0.313E-03 0.8529351959 0.0249836450 19027.5322
109 -263.5697545601 0.311E-03 0.8528607212 0.0249815287 19120.5400
110 -263.5697545110 0.308E-03 0.8528735933 0.0249815583 19303.3699
111 -263.5697495118 0.305E-03 0.8526900312 0.0249847592 19373.0781
112 -263.5697791316 0.304E-03 0.8529803060 0.0249864960 19464.9370
113 -263.5697451676 0.303E-03 0.8528102617 0.0249803242 19650.1530
114 -263.5697714885 0.289E-03 0.8525909003 0.0249975415 19884.0901
115 -263.5698317331 0.293E-03 0.8530653784 0.0250048443 19987.8041
118 -263.5697818934 0.291E-03 0.8521932002 0.0250080618 20109.0592
120 -263.5697355384 0.289E-03 0.8518904785 0.0250011019 20431.3311
121 -263.5697638088 0.288E-03 0.8521369445 0.0250043619 20481.6561
122 -263.5697077475 0.291E-03 0.8517940205 0.0249940916 20521.2897
123 -263.5697154069 0.289E-03 0.8519213288 0.0249940868 20810.6920
124 -263.5697232083 0.286E-03 0.8521835785 0.0249912775 20943.1764
125 -263.5696933091 0.286E-03 0.8519406294 0.0249874877 21124.5626
126 -263.5696664629 0.285E-03 0.8518018450 0.0249825711 21290.8839
127 -263.5696630215 0.282E-03 0.8517764947 0.0249825385 21385.2503
128 -263.5697005972 0.283E-03 0.8520123241 0.0249883966 21505.5160
129 -263.5698424795 0.285E-03 0.8530527018 0.0250064078 21624.3570
131 -263.5697956135 0.283E-03 0.8526227987 0.0250011046 21729.8601
132 -263.5697967421 0.281E-03 0.8526569399 0.0250003571 21818.8340
133 -263.5697976382 0.279E-03 0.8527081353 0.0249987831 21841.9413
134 -263.5698178285 0.277E-03 0.8529808018 0.0249987009 21920.5725
135 -263.5697921581 0.276E-03 0.8527041812 0.0249965874 21944.7311
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.911377 GB ] [ VIRT MEM : 17.830631 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51536.150080 s ] [ CPU TIME: 3634303.310513 s ] <<<<< ..
* Number of generators 10485458
.. >>>>> [ RES MEM : 12.911377 GB ] [ VIRT MEM : 17.830631 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51536.172647 s ] [ CPU TIME: 3634303.332546 s ] <<<<< ..
* Number of selectors 10485458
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.42945655
# PT2 -0.14033561 0.00027636
# rPT2 -0.13691325 0.00026962
#
# E+PT2 -263.56979216 0.00027636
# E+rPT2 -263.56636979 0.00026962
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 4.394008515637789E-003
E = -263.429456549082
Variance = 0.852704181209406
PT norm = 0.158103091056700
PT2 = -0.140335608989876
rPT2 = -0.136913245092474
E+PT2 = -263.569792158072 +/- 2.763637877649178E-004
E+rPT2 = -263.566369794174 +/- 2.696241052523761E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.251540221448
Ven = -1032.36189797926
Vee = 296.662969354999
Vecp = 0.000000000000000E+000
T = 263.017931853727
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1382 -263.57727363
-0.1387 -263.63908218
-0.1394 -263.66484262
-0.1423 -263.63968256
-0.1520 -263.62571272
-0.1866 -263.60479276
-0.2394 -263.60448344
=========== ===================
Wall time: 14:19:29
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