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out update
2020-11-03 10:20:46 +01:00
Date: 02/11/2020 13:06:35
===============
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 : imidazole
Task server running : tcp://172.28.1.29:41279
* mo_num 206
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010914 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001089 s ] [ CPU TIME: 0.144124 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010914 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.008331 s ] [ CPU TIME: 0.591668 s ] <<<<< ..
* N_int 4
MO map initialized: 227303181
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012623 GB ] [ VIRT MEM : 4.870811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.027012 s ] [ CPU TIME: 1.776668 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.012623 GB ] [ VIRT MEM : 4.870811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.029326 s ] [ CPU TIME: 1.924990 s ] <<<<< ..
AO map initialized : 384490315
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.015865 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047514 s ] [ CPU TIME: 3.062447 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.015911 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051479 s ] [ CPU TIME: 3.309585 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.015957 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.059566 s ] [ CPU TIME: 3.732460 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016045 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.066119 s ] [ CPU TIME: 4.066059 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.016262 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.071066 s ] [ CPU TIME: 4.382547 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016262 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.072515 s ] [ CPU TIME: 4.478680 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017738 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.211466 s ] [ CPU TIME: 10.904619 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.017879 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.216108 s ] [ CPU TIME: 11.201773 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.017902 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.219690 s ] [ CPU TIME: 11.431348 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.017914 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.222592 s ] [ CPU TIME: 11.617388 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.220470 1.090138 0.000000
C 6.000000 -0.807622 -0.859083 0.000000
C 6.000000 0.551194 -1.021351 0.000000
N 7.000000 -1.007266 0.502268 0.000000
N 7.000000 1.186497 0.201529 0.000000
H 1.000000 0.346620 2.157711 0.000000
H 1.000000 -1.891812 0.974232 0.000000
H 1.000000 -1.621208 -1.558740 0.000000
H 1.000000 1.104255 -1.942086 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 2202.68785476685 MB
Number of AO integrals : 191596254
cpu time : 3544.71400400000 s
wall time : 53.6202049255371 s ( x 66.1078041182904 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.980488 GB ] [ VIRT MEM : 7.399471 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.795015 s ] [ CPU TIME: 3550.874553 s ] <<<<< ..
Buffers : 364.4832 MB / core
26.80851 % in 16.5871849060059 s 1416.19925308228 MB
34.46809 % in 47.7203240394592 s 3358.64888000488 MB
73.61702 % in 61.2159440517426 s 3361.73462677002 MB
91.06383 % in 72.3824141025543 s 3360.75054931641 MB
Molecular integrals provided:
Size of MO map 3364.97252273560 MB
Number of MO integrals: 174393041
cpu time : 5520.37556000000 s
wall time : 88.0055088996887 s ( x 62.7276136348724 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 6.801121 GB ] [ VIRT MEM : 12.297386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.713420 s ] [ CPU TIME: 9070.605344 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 6.801121 GB ] [ VIRT MEM : 12.297386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.715168 s ] [ CPU TIME: 9070.727932 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 6.801186 GB ] [ VIRT MEM : 12.297386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.827016 s ] [ CPU TIME: 9078.538778 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 6.801186 GB ] [ VIRT MEM : 12.297386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.827806 s ] [ CPU TIME: 9078.593988 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 6.807186 GB ] [ VIRT MEM : 12.303356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.847946 s ] [ CPU TIME: 9080.007901 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.807259 GB ] [ VIRT MEM : 12.303356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.890992 s ] [ CPU TIME: 9082.982264 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 6.807259 GB ] [ VIRT MEM : 12.303356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.891745 s ] [ CPU TIME: 9083.035084 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 6.807987 GB ] [ VIRT MEM : 12.309326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.893078 s ] [ CPU TIME: 9083.120085 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 6.808956 GB ] [ VIRT MEM : 12.309326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.895361 s ] [ CPU TIME: 9083.281216 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 6.808956 GB ] [ VIRT MEM : 12.309326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.896132 s ] [ CPU TIME: 9083.335749 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 6.808956 GB ] [ VIRT MEM : 12.309326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.950025 s ] [ CPU TIME: 9087.099438 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 6.808956 GB ] [ VIRT MEM : 12.309326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.950802 s ] [ CPU TIME: 9087.154034 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 8.811848 GB ] [ VIRT MEM : 14.315193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.409495 s ] [ CPU TIME: 9161.552254 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 8.811848 GB ] [ VIRT MEM : 14.315193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.433553 s ] [ CPU TIME: 9161.553345 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 8.813293 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.512443 s ] [ CPU TIME: 9166.295202 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 8.813293 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.513274 s ] [ CPU TIME: 9166.352368 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 8.813293 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.535037 s ] [ CPU TIME: 9167.836133 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 8.813293 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.563192 s ] [ CPU TIME: 9169.801210 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 8.813461 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.630512 s ] [ CPU TIME: 9174.579135 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 8.813461 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.631307 s ] [ CPU TIME: 9174.635997 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.813461 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.644886 s ] [ CPU TIME: 9175.598093 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 8.813461 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.645693 s ] [ CPU TIME: 9175.656150 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.813461 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.646000 s ] [ CPU TIME: 9175.677978 s ] <<<<< ..
* Nuclear repulsion energy 163.5043497210638
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 8.813461 GB ] [ VIRT MEM : 14.381413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.647159 s ] [ CPU TIME: 9175.760387 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 8.821606 GB ] [ VIRT MEM : 14.391293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.658027 s ] [ CPU TIME: 9176.538568 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 8.821606 GB ] [ VIRT MEM : 14.391293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.658833 s ] [ CPU TIME: 9176.595811 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 8.821606 GB ] [ VIRT MEM : 14.391293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.659811 s ] [ CPU TIME: 9176.665775 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 8.821846 GB ] [ VIRT MEM : 14.391293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.686463 s ] [ CPU TIME: 9178.553714 s ] <<<<< ..
* Energy of state 1 -224.8927918045908
* 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 : 8.822147 GB ] [ VIRT MEM : 14.403496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 148.080778 s ] [ CPU TIME: 9199.587291 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 8.822147 GB ] [ VIRT MEM : 14.403496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 148.081646 s ] [ CPU TIME: 9199.650264 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 8.822365 GB ] [ VIRT MEM : 14.409466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 148.082616 s ] [ CPU TIME: 9199.719522 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.822365 GB ] [ VIRT MEM : 14.409466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 148.082993 s ] [ CPU TIME: 9199.746518 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 8.822365 GB ] [ VIRT MEM : 14.409466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 148.083360 s ] [ CPU TIME: 9199.773212 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8927918045908
* Estimated memory/thread (Gb) 0.2384185791015625E-06
* Number of virtual MOs 0
* Number of active MOs 201
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90 91 92 93 94 95
96 97 98 99 100 101
102 103 104 105 106 107
108 109 110 111 112 113
114 115 116 117 118 119
120 121 122 123 124 125
126 127 128 129 130 131
132 133 134 135 136 137
138 139 140 141 142 143
144 145 146 147 148 149
150 151 152 153 154 155
156 157 158 159 160 161
162 163 164 165 166 167
168 169 170 171 172 173
174 175 176 177 178 179
180 181 182 183 184 185
186 187 188 189 190 191
192 193 194 195 196 197
198 199 200 201 202 203
204 205 206
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 8.824402 GB ] [ VIRT MEM : 14.426155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 148.127614 s ] [ CPU TIME: 9202.266822 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 8.824425 GB ] [ VIRT MEM : 14.426155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 155.988368 s ] [ CPU TIME: 9222.396578 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.824627 GB ] [ VIRT MEM : 14.426155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 155.995806 s ] [ CPU TIME: 9222.911602 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.824883 GB ] [ VIRT MEM : 14.426163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.460344 s ] [ CPU TIME: 9237.434948 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2507208206863066E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.89279180
# PT2 -1.18752237 0.00000000
# rPT2 -0.79497522 0.00000000
#
# E+PT2 -226.08031418 0.00000000
# E+rPT2 -225.68776702 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -224.892791804591
Variance = 3.83283640127353
PT norm = 0.702698655539853
PT2 = -1.18752237116673
rPT2 = -0.794975215831683
E+PT2 = -226.080314175758 +/- 0.000000000000000E+000
E+rPT2 = -225.687767020423 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 8.824883 GB ] [ VIRT MEM : 14.426163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.461966 s ] [ CPU TIME: 9237.551431 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 = 163.504349721064
Ven = -853.209486432738
Vee = 239.952969734381
Vecp = 0.000000000000000E+000
T = 224.859375172702
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 8.825748 GB ] [ VIRT MEM : 14.426163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.523842 s ] [ CPU TIME: 9241.935939 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 8.825748 GB ] [ VIRT MEM : 14.426163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.527175 s ] [ CPU TIME: 9242.165246 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 8.825748 GB ] [ VIRT MEM : 14.426163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.530444 s ] [ CPU TIME: 9242.390585 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 8.826183 GB ] [ VIRT MEM : 14.426163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.555548 s ] [ CPU TIME: 9244.150860 s ] <<<<< ..
* Energy of state 1 -224.9168820464424
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.826355 GB ] [ VIRT MEM : 14.426163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.604200 s ] [ CPU TIME: 9247.590857 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 8.826355 GB ] [ VIRT MEM : 14.426163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.604578 s ] [ CPU TIME: 9247.618017 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9168820464424
.. >>>>> [ RES MEM : 8.832897 GB ] [ VIRT MEM : 14.432133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.614161 s ] [ CPU TIME: 9248.296320 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 8.832897 GB ] [ VIRT MEM : 14.432133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.614532 s ] [ CPU TIME: 9248.323129 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) 0.2289864551275968E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.9603633871 0.103 3.7797445065 0.3705120531 3.7965
4 -226.0461813382 0.00 3.7837542014 0.4366845862 3.7967
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.838753 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 161.441148 s ] [ CPU TIME: 9281.355742 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 8.838753 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 161.441520 s ] [ CPU TIME: 9281.381797 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 0.2734904178896818E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.91688205
# PT2 -1.12929929 0.00000000
# rPT2 -0.78604539 0.00000000
#
# E+PT2 -226.04618134 0.00000000
# E+rPT2 -225.70292743 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -224.916882046442
Variance = 3.78375420137483
PT norm = 0.660821145402316
PT2 = -1.12929929179913
rPT2 = -0.786045387162947
E+PT2 = -226.046181338242 +/- 0.000000000000000E+000
E+rPT2 = -225.702927433605 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.285131114297
Vee = 239.953823976178
Vecp = 0.000000000000000E+000
T = 224.910075370613
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7950 -227.03741808
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 8.838943 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 161.492916 s ] [ CPU TIME: 9284.822246 s ] <<<<< ..
* Energy of state 1 -224.9293884254357
* S^2 of state 1 0.2363634578965737E-02
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 7
* Number of unique alpha determinants 7
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.839115 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 161.543972 s ] [ CPU TIME: 9288.277583 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 8.839115 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 161.544345 s ] [ CPU TIME: 9288.303536 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9293884254357
.. >>>>> [ RES MEM : 8.839115 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 161.549393 s ] [ CPU TIME: 9288.650395 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 8.839115 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 161.549760 s ] [ CPU TIME: 9288.675917 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) 0.2299601100385189E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.9383860541 0.108 3.8656989089 0.3372250828 3.7546
9 -226.0274953365 0.00 3.7554884196 0.4064950445 3.7548
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.839195 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165.321991 s ] [ CPU TIME: 9338.019474 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 8.839195 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165.322364 s ] [ CPU TIME: 9338.045101 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 0.4244619425667052E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.92938843
# PT2 -1.09810691 0.00000000
# rPT2 -0.78073998 0.00000000
#
# E+PT2 -226.02749534 0.00000000
# E+rPT2 -225.71012840 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 2.363634578965737E-003
E = -224.929388425436
Variance = 3.75548841958625
PT norm = 0.637569638979866
PT2 = -1.09810691110441
rPT2 = -0.780739978686942
E+PT2 = -226.027495336540 +/- 0.000000000000000E+000
E+rPT2 = -225.710128404123 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.319100842888
Vee = 239.950377496785
Vecp = 0.000000000000000E+000
T = 224.934985199603
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7860 -226.76981789
-0.7950 -226.94734015
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 8.839233 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165.372699 s ] [ CPU TIME: 9341.364012 s ] <<<<< ..
* Energy of state 1 -224.9434015279857
* S^2 of state 1 0.6968594978405529E-02
* 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 : 8.839340 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165.421291 s ] [ CPU TIME: 9344.547601 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 8.839340 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165.421618 s ] [ CPU TIME: 9344.569963 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9434015279857
.. >>>>> [ RES MEM : 8.839340 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165.425903 s ] [ CPU TIME: 9344.855592 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 8.839340 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165.426230 s ] [ CPU TIME: 9344.877841 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) 0.2319074198603630E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.8820387656 0.154 3.5801508521 0.3101727572 4.1932
19 -226.0101191350 0.00 3.7183685048 0.3828639306 4.2216
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.839363 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169.669914 s ] [ CPU TIME: 9438.851865 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 8.839363 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169.670286 s ] [ CPU TIME: 9438.877216 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 0.5929423874940491E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.94340153
# PT2 -1.06671761 0.00000000
# rPT2 -0.77138291 0.00000000
#
# E+PT2 -226.01011914 0.00000000
# E+rPT2 -225.71478444 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 6.968594978405529E-003
E = -224.943401527986
Variance = 3.71836850475966
PT norm = 0.618759994307717
PT2 = -1.06671760702947
rPT2 = -0.771382912996234
E+PT2 = -226.010119135015 +/- 0.000000000000000E+000
E+rPT2 = -225.714784440982 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.350978363152
Vee = 239.941173299965
Vecp = 0.000000000000000E+000
T = 224.962053814138
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7807 -226.09862136
-0.7860 -226.31174926
-0.7950 -226.60575558
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 8.839844 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169.788897 s ] [ CPU TIME: 9446.621742 s ] <<<<< ..
* Energy of state 1 -224.9596192819849
* S^2 of state 1 0.1780107864433090E-01
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 17
* Number of unique alpha determinants 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.839928 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169.862622 s ] [ CPU TIME: 9451.598314 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 8.839928 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169.862993 s ] [ CPU TIME: 9451.624071 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9596192819849
.. >>>>> [ RES MEM : 8.839928 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169.868237 s ] [ CPU TIME: 9451.984463 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 8.839928 GB ] [ VIRT MEM : 14.437382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169.868605 s ] [ CPU TIME: 9452.010127 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) 0.2358020395040512E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.8426258510 0.175 3.6377636820 0.2766939749 5.2337
39 -225.9894232421 0.00 3.6655073439 0.3592233797 5.2343
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.840015 GB ] [ VIRT MEM : 14.437527 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175.127147 s ] [ CPU TIME: 9647.925232 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 8.840015 GB ] [ VIRT MEM : 14.437527 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175.127517 s ] [ CPU TIME: 9647.947856 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 0.7883381464073939E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.95961928
# PT2 -1.02980396 0.00000000
# rPT2 -0.75764144 0.00000000
#
# E+PT2 -225.98942324 0.00000000
# E+rPT2 -225.71726072 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.780107864433090E-002
E = -224.959619281985
Variance = 3.66550734387456
PT norm = 0.599352467023283
PT2 = -1.02980396016354
rPT2 = -0.757641441078251
E+PT2 = -225.989423242148 +/- 0.000000000000000E+000
E+rPT2 = -225.717260723063 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.372701858401
Vee = 239.921011384662
Vecp = 0.000000000000000E+000
T = 224.987721470690
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7714 -225.85379151
-0.7807 -225.94442893
-0.7860 -226.06978656
-0.7950 -226.28719798
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 8.840988 GB ] [ VIRT MEM : 14.439438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175.182195 s ] [ CPU TIME: 9651.327569 s ] <<<<< ..
* Energy of state 1 -224.9797587937194
* S^2 of state 1 0.1189149902799937E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 35
* Number of unique alpha determinants 35
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.841240 GB ] [ VIRT MEM : 14.439606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175.244380 s ] [ CPU TIME: 9655.427672 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 8.841240 GB ] [ VIRT MEM : 14.439606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175.244756 s ] [ CPU TIME: 9655.453424 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9797587937194
.. >>>>> [ RES MEM : 8.841240 GB ] [ VIRT MEM : 14.439606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175.250001 s ] [ CPU TIME: 9655.808912 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 8.841240 GB ] [ VIRT MEM : 14.439606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175.250371 s ] [ CPU TIME: 9655.834143 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) 0.2435912787914276E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.8341233802 0.162 3.6056989389 0.2596181886 7.7601
70 -225.9597362162 0.960E-02 3.6308676049 0.3266105633 8.7970
75 -225.9606989766 0.897E-02 3.6270897425 0.3275331404 9.8337
76 -225.9700358043 0.00 3.6076184079 0.3346313437 9.8338
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.848747 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.111755 s ] [ CPU TIME: 10149.791360 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 8.848747 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.112143 s ] [ CPU TIME: 10149.815551 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 0.1027599525489090
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.97975879
# PT2 -0.99027701 0.00000000
# rPT2 -0.74198543 0.00000000
#
# E+PT2 -225.97003580 0.00000000
# E+rPT2 -225.72174422 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.189149902799937E-002
E = -224.979758793719
Variance = 3.60761840792695
PT norm = 0.578473286946020
PT2 = -0.990277010549334
rPT2 = -0.741985429321980
E+PT2 = -225.970035804269 +/- 0.000000000000000E+000
E+rPT2 = -225.721744223041 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.387527502516
Vee = 239.894987935368
Vecp = 0.000000000000000E+000
T = 225.008431052365
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7576 -225.93423076
-0.7714 -225.89801591
-0.7807 -225.93169255
-0.7860 -226.00250967
-0.7950 -226.14112215
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 8.849342 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.178921 s ] [ CPU TIME: 10154.145407 s ] <<<<< ..
* Energy of state 1 -225.0038188958702
* S^2 of state 1 0.1544912496249237E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 58
* Number of unique alpha determinants 58
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.849400 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.087402 s ] [ CPU TIME: 10170.788430 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 8.849400 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.087808 s ] [ CPU TIME: 10170.816380 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.0038188958702
.. >>>>> [ RES MEM : 8.849400 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.093239 s ] [ CPU TIME: 10171.201591 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 8.849400 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.093620 s ] [ CPU TIME: 10171.229065 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) 0.2591697573661804E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.8107021706 0.161 3.5405194438 0.2363838028 9.4967
70 -225.9370196992 0.955E-02 3.5552703960 0.3005119727 10.8125
72 -225.9391582239 0.949E-02 3.5645403655 0.3010128184 12.2595
116 -225.9434255800 0.589E-02 3.5350739733 0.3057555454 13.4986
140 -225.9454789556 0.496E-02 3.5328194816 0.3070389039 15.1117
152 -225.9466268737 0.464E-02 3.5381463073 0.3072326260 16.2061
154 -225.9493328013 0.00 3.5367971392 0.3085702557 16.2063
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.850140 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202.324206 s ] [ CPU TIME: 11144.657697 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 8.850140 GB ] [ VIRT MEM : 14.445446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202.324574 s ] [ CPU TIME: 11144.681153 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 0.1311203873141441
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.00381890
# PT2 -0.94551391 0.00000000
# rPT2 -0.72255494 0.00000000
#
# E+PT2 -225.94933280 0.00000000
# E+rPT2 -225.72637384 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.544912496249237E-002
E = -225.003818895870
Variance = 3.53679713918089
PT norm = 0.555491004141993
PT2 = -0.945513905452268
rPT2 = -0.722554942194521
E+PT2 = -225.949332801322 +/- 0.000000000000000E+000
E+rPT2 = -225.726373838065 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.406447389756
Vee = 239.863757626164
Vecp = 0.000000000000000E+000
T = 225.034521146658
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7420 -225.89853376
-0.7576 -225.91355499
-0.7714 -225.90171822
-0.7807 -225.91993340
-0.7860 -225.96396097
-0.7950 -226.05489828
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 8.856541 GB ] [ VIRT MEM : 14.449356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202.462958 s ] [ CPU TIME: 11153.760967 s ] <<<<< ..
* Energy of state 1 -225.0335820647977
* S^2 of state 1 0.2154315181978051E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 117
* Number of unique alpha determinants 117
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.856575 GB ] [ VIRT MEM : 14.449356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202.529651 s ] [ CPU TIME: 11157.901377 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 8.856575 GB ] [ VIRT MEM : 14.449356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202.529989 s ] [ CPU TIME: 11157.924500 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.0335820647977
.. >>>>> [ RES MEM : 8.856575 GB ] [ VIRT MEM : 14.449356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202.535918 s ] [ CPU TIME: 11158.326306 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 8.856575 GB ] [ VIRT MEM : 14.449356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202.536277 s ] [ CPU TIME: 11158.350928 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) 0.2903267145156860E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.7640656078 0.185 3.3786945879 0.2059851322 13.0633
96 -225.9106232199 0.920E-02 3.4188512569 0.2727115658 15.2623
137 -225.9194921219 0.801E-02 3.4326707188 0.2765017930 16.6444
142 -225.9196744383 0.773E-02 3.4308554939 0.2767255748 17.6863
147 -225.9215035918 0.766E-02 3.4428050212 0.2768461586 19.3683
183 -225.9254401151 0.644E-02 3.4477703759 0.2786231825 20.5447
195 -225.9235256347 0.633E-02 3.4400971812 0.2780246628 21.6699
214 -225.9260120124 0.604E-02 3.4539442287 0.2783082706 23.2213
222 -225.9239229208 0.617E-02 3.4471922696 0.2775834980 24.3023
230 -225.9248133183 0.602E-02 3.4496954661 0.2778708193 25.3053
266 -225.9274922831 0.554E-02 3.4550440712 0.2789591852 26.5590
286 -225.9252326389 0.538E-02 3.4482301667 0.2781285695 28.0025
300 -225.9245348059 0.537E-02 3.4540781689 0.2773231480 29.2014
313 -225.9283084069 0.00 3.4538566166 0.2793840823 29.7333
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.857731 GB ] [ VIRT MEM : 14.449585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232.293332 s ] [ CPU TIME: 13126.296998 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 8.857731 GB ] [ VIRT MEM : 14.449585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232.293695 s ] [ CPU TIME: 13126.320290 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 0.1656065688485564
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.03358206
# PT2 -0.89472634 0.00000000
# rPT2 -0.69934147 0.00000000
#
# E+PT2 -225.92830841 0.00000000
# E+rPT2 -225.73292353 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.154315181978051E-002
E = -225.033582064798
Variance = 3.45385661657800
PT norm = 0.528567954258408
PT2 = -0.894726342121243
rPT2 = -0.699341467915166
E+PT2 = -225.928308406919 +/- 0.000000000000000E+000
E+rPT2 = -225.732923532713 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.417006280880
Vee = 239.820308655892
Vecp = 0.000000000000000E+000
T = 225.058765839127
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7226 -225.93024312
-0.7420 -225.91656749
-0.7576 -225.91862226
-0.7714 -225.91061965
-0.7807 -225.92006355
-0.7860 -225.94792868
-0.7950 -226.00847463
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 8.869709 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232.580433 s ] [ CPU TIME: 13145.815743 s ] <<<<< ..
* Energy of state 1 -225.0721995250705
* S^2 of state 1 0.3173850213944733E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 184
* Number of unique alpha determinants 184
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.869709 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 233.114139 s ] [ CPU TIME: 13161.720982 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 8.869709 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 233.114506 s ] [ CPU TIME: 13161.747103 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.0721995250705
.. >>>>> [ RES MEM : 8.869709 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 233.120913 s ] [ CPU TIME: 13162.193762 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 8.869709 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 233.121276 s ] [ CPU TIME: 13162.219470 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) 0.3526406288146973E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.7403717954 0.178 3.1560727042 0.1817360780 18.9766
141 -225.8889456194 0.921E-02 3.2672686909 0.2445284359 20.1951
166 -225.8918294306 0.841E-02 3.2759507112 0.2454608684 22.6725
197 -225.8974163543 0.833E-02 3.2981547921 0.2470206258 24.5766
201 -225.8983193135 0.822E-02 3.3095736613 0.2468013007 26.8729
242 -225.8983026592 0.711E-02 3.3169143420 0.2462425395 28.7156
273 -225.9008857016 0.683E-02 3.3284683096 0.2468884836 30.6096
279 -225.9012115126 0.670E-02 3.3310561799 0.2468552553 32.1971
306 -225.9010838284 0.643E-02 3.3346794925 0.2465292641 34.0767
319 -225.9008112428 0.617E-02 3.3304109063 0.2466689253 35.9136
344 -225.9017193357 0.580E-02 3.3338087657 0.2469145087 37.0446
366 -225.8996136062 0.559E-02 3.3261834854 0.2462726961 38.0686
378 -225.8993335619 0.545E-02 3.3304038949 0.2458783294 39.3138
386 -225.8992312082 0.534E-02 3.3283216370 0.2459628476 40.5734
409 -225.9005367009 0.522E-02 3.3368058992 0.2460795353 41.7876
414 -225.9024093705 0.551E-02 3.3445470563 0.2465573995 43.8528
448 -225.9028338846 0.519E-02 3.3400130911 0.2470842982 44.9247
455 -225.9027040555 0.511E-02 3.3383195813 0.2471284834 46.3346
483 -225.9043685228 0.495E-02 3.3445152630 0.2476366380 47.5126
488 -225.9037250866 0.493E-02 3.3423692412 0.2474054238 48.7206
508 -225.9042009175 0.481E-02 3.3427673692 0.2476255118 50.3882
536 -225.9037214194 0.476E-02 3.3469931393 0.2471104753 51.4637
548 -225.9035171911 0.466E-02 3.3444298214 0.2471727934 52.4935
567 -225.9038014529 0.454E-02 3.3430694636 0.2474261853 53.5048
575 -225.9037772090 0.453E-02 3.3442971071 0.2473015311 54.5752
589 -225.9028684701 0.447E-02 3.3399166119 0.2470862529 55.7191
621 -225.9029704780 0.428E-02 3.3365102778 0.2473803407 56.7763
626 -225.9039998078 0.00 3.3349828873 0.2479933565 57.2903
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.870346 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 290.437386 s ] [ CPU TIME: 17114.588515 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 8.870346 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 290.437749 s ] [ CPU TIME: 17114.611153 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 0.2102302268998099
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.07219953
# PT2 -0.83180028 0.00000000
# rPT2 -0.66651018 0.00000000
#
# E+PT2 -225.90399981 0.00000000
# E+rPT2 -225.73870971 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 3.173850213944733E-002
E = -225.072199525070
Variance = 3.33498288732295
PT norm = 0.497989313612460
PT2 = -0.831800282694446
rPT2 = -0.666510184834441
E+PT2 = -225.903999807765 +/- 0.000000000000000E+000
E+rPT2 = -225.738709709905 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.420312566551
Vee = 239.754444222550
Vecp = 0.000000000000000E+000
T = 225.089319097868
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6993 -225.85617530
-0.7226 -225.88386694
-0.7420 -225.89106057
-0.7576 -225.89793368
-0.7714 -225.89726709
-0.7807 -225.90487030
-0.7860 -225.92390422
=========== ===================
* Number of unique alpha determinants 325
* Number of unique beta determinants 325
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 8.870495 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 290.515803 s ] [ CPU TIME: 17119.574517 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 8.870495 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 290.516900 s ] [ CPU TIME: 17119.650260 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 8.870495 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 290.518012 s ] [ CPU TIME: 17119.726280 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 8.870495 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 290.518733 s ] [ CPU TIME: 17119.775775 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.870495 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 290.519139 s ] [ CPU TIME: 17119.803603 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) 0.3131978213787079E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.0723174357 0.031766 0.209E-01
2 -225.1179690654 0.035792 0.161E-02
3 -225.1185760667 0.034223 0.790E-04
4 -225.1186407572 0.034556 0.110E-05
5 -225.1186425133 0.034552 0.211E-07
6 -225.1186425495 0.034539 0.542E-09
7 -225.1186425505 0.034538 0.122E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.871078 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 290.587156 s ] [ CPU TIME: 17124.539961 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.871078 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 290.587558 s ] [ CPU TIME: 17124.568858 s ] <<<<< ..
* Energy of state 1 -225.1186425505148
* S^2 of state 1 0.3453819011665903E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.871220 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 290.688841 s ] [ CPU TIME: 17130.072894 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 8.871220 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 290.689214 s ] [ CPU TIME: 17130.099655 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 60
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.1186425505148
.. >>>>> [ RES MEM : 8.871220 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 290.700745 s ] [ CPU TIME: 17130.913331 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 8.871220 GB ] [ VIRT MEM : 14.455711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 290.701123 s ] [ CPU TIME: 17130.940206 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 60
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4772860407829285E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.8792160612 0.894E-03 3.1915882227 0.2143074831 32.9960
4 -225.8787013872 0.800E-03 3.1887800571 0.2142098661 34.3593
5 -225.8788000913 0.591E-03 3.1900348528 0.2141995065 37.8605
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.869324 GB ] [ VIRT MEM : 14.452648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 330.641625 s ] [ CPU TIME: 19760.286737 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 8.869324 GB ] [ VIRT MEM : 14.452648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 330.641980 s ] [ CPU TIME: 19760.308408 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 60
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2633927887601599
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.11864255
# PT2 -0.76015754 0.00059075
# rPT2 -0.62605654 0.00048653
#
# E+PT2 -225.87880009 0.00059075
# E+rPT2 -225.74469909 0.00048653
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.453819011665903E-002
E = -225.118642550515
Variance = 3.19003485283070
PT norm = 0.462816925493097
PT2 = -0.760157540751914
rPT2 = -0.626056539035159
E+PT2 = -225.878800091267 +/- 5.907454187267229E-004
E+rPT2 = -225.744699089550 +/- 4.865307682577203E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.424120971739
Vee = 239.681121914997
Vecp = 0.000000000000000E+000
T = 225.120006785163
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6665 -225.83739012
-0.6993 -225.84514553
-0.7226 -225.86147047
-0.7420 -225.87006386
-0.7576 -225.87752568
-0.7714 -225.88004802
-0.7807 -225.88668398
=========== ===================
* Number of unique alpha determinants 559
* Number of unique beta determinants 559
.. >>>>> [ RES MEM : 8.869591 GB ] [ VIRT MEM : 14.452648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 330.712536 s ] [ CPU TIME: 19764.701025 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) 0.5771845579147339E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.1186715697 0.034505 0.227E-01
2 -225.1725916716 0.039857 0.193E-02
3 -225.1733543299 0.038200 0.659E-04
4 -225.1734314386 0.038367 0.114E-05
5 -225.1734334712 0.038357 0.317E-07
6 -225.1734335284 0.038354 0.832E-09
7 -225.1734335299 0.038354 0.196E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.871044 GB ] [ VIRT MEM : 14.453804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 330.755333 s ] [ CPU TIME: 19767.605067 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.871044 GB ] [ VIRT MEM : 14.453804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 330.755719 s ] [ CPU TIME: 19767.631996 s ] <<<<< ..
* Energy of state 1 -225.1734335299114
* S^2 of state 1 0.3835412144423875E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.871056 GB ] [ VIRT MEM : 14.453804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 331.036565 s ] [ CPU TIME: 19783.655088 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 8.871056 GB ] [ VIRT MEM : 14.453804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 331.036965 s ] [ CPU TIME: 19783.683629 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 76
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.1734335299114
.. >>>>> [ RES MEM : 8.871056 GB ] [ VIRT MEM : 14.453804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 331.047221 s ] [ CPU TIME: 19784.408232 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 8.871056 GB ] [ VIRT MEM : 14.453804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 331.047613 s ] [ CPU TIME: 19784.436491 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 76
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7265464663505554E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.8552125151 0.744E-03 3.0179445182 0.1803190323 60.3417
7 -225.8550391013 0.770E-03 3.0180810286 0.1802307966 62.4571
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.875595 GB ] [ VIRT MEM : 14.452663 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.134908 s ] [ CPU TIME: 24341.333098 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 8.875595 GB ] [ VIRT MEM : 14.452663 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.135283 s ] [ CPU TIME: 24341.356047 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 76
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3254642799235350
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.17343353
# PT2 -0.68160557 0.00077048
# rPT2 -0.57751888 0.00065282
#
# E+PT2 -225.85503910 0.00077048
# E+rPT2 -225.75095241 0.00065282
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 3.835412144423875E-002
E = -225.173433529911
Variance = 3.01808102862384
PT norm = 0.424535977992536
PT2 = -0.681605571419340
rPT2 = -0.577518883066840
E+PT2 = -225.855039101331 +/- 7.704799501308578E-004
E+rPT2 = -225.750952412978 +/- 6.528214247110573E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.414203312048
Vee = 239.589707995726
Vecp = 0.000000000000000E+000
T = 225.146712065347
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6261 -225.82535676
-0.6665 -225.83036474
-0.6993 -225.83632501
-0.7226 -225.84705781
-0.7420 -225.85438053
-0.7576 -225.86094101
-0.7714 -225.86435918
=========== ===================
* Number of unique alpha determinants 980
* Number of unique beta determinants 980
.. >>>>> [ RES MEM : 8.876225 GB ] [ VIRT MEM : 14.452663 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.212643 s ] [ CPU TIME: 24346.159452 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) 0.1086230948567390E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.1735124614 0.038432 0.238E-01
2 -225.2347424694 0.040454 0.164E-02
3 -225.2355444522 0.038764 0.751E-04
4 -225.2356327946 0.039044 0.153E-05
5 -225.2356355630 0.039044 0.528E-07
6 -225.2356356552 0.039034 0.114E-08
7 -225.2356356575 0.039034 0.313E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.880997 GB ] [ VIRT MEM : 14.457264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.303614 s ] [ CPU TIME: 24352.502595 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.879807 GB ] [ VIRT MEM : 14.454964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.304199 s ] [ CPU TIME: 24352.544744 s ] <<<<< ..
* Energy of state 1 -225.2356356574756
* S^2 of state 1 0.3903397281146177E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.880749 GB ] [ VIRT MEM : 14.458874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.553942 s ] [ CPU TIME: 24363.412196 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 8.880749 GB ] [ VIRT MEM : 14.458874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.554329 s ] [ CPU TIME: 24363.440657 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 93
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.2356356574756
.. >>>>> [ RES MEM : 8.882236 GB ] [ VIRT MEM : 14.458874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.563026 s ] [ CPU TIME: 24364.063867 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 8.882236 GB ] [ VIRT MEM : 14.458874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.563408 s ] [ CPU TIME: 24364.091775 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 93
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1225062847137451
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.8364453521 0.725E-03 2.8284494572 0.1476932595 120.3661
14 -225.8365070076 0.330E-03 2.8275682910 0.1477368493 122.5676
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.980919 GB ] [ VIRT MEM : 14.550560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 529.447498 s ] [ CPU TIME: 33735.508928 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 8.980919 GB ] [ VIRT MEM : 14.550560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 529.447934 s ] [ CPU TIME: 33735.540168 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 93
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3943341762303880
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.23563566
# PT2 -0.60087135 0.00032972
# rPT2 -0.52352711 0.00028728
#
# E+PT2 -225.83650701 0.00032972
# E+rPT2 -225.75916276 0.00028728
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 3.903397281146177E-002
E = -225.235635657476
Variance = 2.82756829100550
PT norm = 0.384365515178264
PT2 = -0.600871350117316
rPT2 = -0.523527105107448
E+PT2 = -225.836507007593 +/- 3.297172704267235E-004
E+rPT2 = -225.759162762583 +/- 2.872760168324385E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.416311393205
Vee = 239.493117998005
Vecp = 0.000000000000000E+000
T = 225.183208016661
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5775 -225.83877378
-0.6261 -225.83293614
-0.6665 -225.83315489
-0.6993 -225.83587466
-0.7226 -225.84236941
-0.7420 -225.84753124
-0.7576 -225.85244658
=========== ===================
* Number of unique alpha determinants 1775
* Number of unique beta determinants 1775
.. >>>>> [ RES MEM : 8.982834 GB ] [ VIRT MEM : 14.550560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 529.553409 s ] [ CPU TIME: 33742.980080 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) 0.2085396647453308E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.2356741135 0.039009 0.234E-01
2 -225.3015413210 0.036615 0.163E-02
3 -225.3024440540 0.035020 0.719E-04
4 -225.3025423428 0.035116 0.175E-05
5 -225.3025454379 0.035104 0.811E-07
6 -225.3025455852 0.035093 0.342E-08
7 -225.3025455917 0.035094 0.126E-09
8 -225.3025455920 0.035094 0.471E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.993206 GB ] [ VIRT MEM : 14.559738 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 529.723948 s ] [ CPU TIME: 33755.228514 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.990578 GB ] [ VIRT MEM : 14.555149 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 529.724722 s ] [ CPU TIME: 33755.285021 s ] <<<<< ..
* Energy of state 1 -225.3025455919541
* S^2 of state 1 0.3509376532189801E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.989609 GB ] [ VIRT MEM : 14.552433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 530.181499 s ] [ CPU TIME: 33773.710974 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 8.989609 GB ] [ VIRT MEM : 14.552433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 530.181912 s ] [ CPU TIME: 33773.740756 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -225.3025455919541
.. >>>>> [ RES MEM : 8.987392 GB ] [ VIRT MEM : 14.550560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 530.192024 s ] [ CPU TIME: 33774.466623 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 8.987392 GB ] [ VIRT MEM : 14.550560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 530.192418 s ] [ CPU TIME: 33774.495395 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10608
* Number of fragmented tasks 368
* Number of threads for PT2 72
* Memory (Gb) 0.2222455322742462
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.8187607655 0.730E-03 2.5902047330 0.1174437741 117.8961
8 -225.8213724604 0.100E-02 2.6059530376 0.1179199997 124.2678
9 -225.8216854520 0.888E-03 2.6080732137 0.1179719061 139.4630
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.154423 GB ] [ VIRT MEM : 14.696537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 669.710443 s ] [ CPU TIME: 43777.527974 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 9.154423 GB ] [ VIRT MEM : 14.696537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 669.710859 s ] [ CPU TIME: 43777.557852 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 0.4675545132601303
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.30254559
# PT2 -0.51913986 0.00088778
# rPT2 -0.46435859 0.00079410
#
# E+PT2 -225.82168545 0.00088778
# E+rPT2 -225.76690418 0.00079410
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 3.509376532189801E-002
E = -225.302545591954
Variance = 2.60807321374284
PT norm = 0.343470386048643
PT2 = -0.519139860001502
rPT2 = -0.464358591814733
E+PT2 = -225.821685451956 +/- 8.877818483222722E-004
E+rPT2 = -225.766904183769 +/- 7.941003199492692E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.429582253296
Vee = 239.399750737621
Vecp = 0.000000000000000E+000
T = 225.222936202658
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5235 -225.82765939
-0.5775 -225.83247858
-0.6261 -225.83147637
-0.6665 -225.83195419
-0.6993 -225.83383629
-0.7226 -225.83824715
-0.7420 -225.84206750
=========== ===================
* Number of unique alpha determinants 3151
* Number of unique beta determinants 3151
.. >>>>> [ RES MEM : 9.155346 GB ] [ VIRT MEM : 14.696537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 669.843493 s ] [ CPU TIME: 43786.897368 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) 0.3997549414634705E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.3025592039 0.035107 0.219E-01
2 -225.3712896481 0.031254 0.126E-02
3 -225.3721625687 0.030009 0.801E-04
4 -225.3722729812 0.030092 0.198E-05
5 -225.3722766174 0.030081 0.109E-06
6 -225.3722768208 0.030071 0.367E-08
7 -225.3722768293 0.030070 0.142E-09
8 -225.3722768297 0.030070 0.533E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 9.174603 GB ] [ VIRT MEM : 14.719688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 670.341650 s ] [ CPU TIME: 43822.528774 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.166447 GB ] [ VIRT MEM : 14.705818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 670.343241 s ] [ CPU TIME: 43822.643512 s ] <<<<< ..
* Energy of state 1 -225.3722768296676
* S^2 of state 1 0.3007019662132597E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.159302 GB ] [ VIRT MEM : 14.696537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 673.224897 s ] [ CPU TIME: 43864.020941 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 9.159302 GB ] [ VIRT MEM : 14.696537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 673.225326 s ] [ CPU TIME: 43864.052199 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -225.3722768296676
.. >>>>> [ RES MEM : 9.165218 GB ] [ VIRT MEM : 14.701443 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 673.252074 s ] [ CPU TIME: 43865.961298 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 9.165218 GB ] [ VIRT MEM : 14.701443 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 673.252490 s ] [ CPU TIME: 43865.991553 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21420
* Number of fragmented tasks 470
* Number of threads for PT2 72
* Memory (Gb) 0.4216868340969085
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.8154205807 0.464E-03 2.3926073236 0.0924581765 157.1572
7 -225.8135229742 0.182E-02 2.3821951402 0.0920692532 158.4325
8 -225.8137685441 0.151E-02 2.3833426391 0.0921338793 173.4642
9 -225.8136645140 0.131E-02 2.3826090300 0.0921206794 186.4577
10 -225.8134416000 0.119E-02 2.3811146703 0.0920863703 195.4298
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.402122 GB ] [ VIRT MEM : 14.881672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 868.783999 s ] [ CPU TIME: 57895.756306 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 9.402122 GB ] [ VIRT MEM : 14.881672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 868.784379 s ] [ CPU TIME: 57895.785571 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 0.5417843077245177
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.37227683
# PT2 -0.44101944 0.00107872
# rPT2 -0.40384438 0.00098779
#
# E+PT2 -225.81329627 0.00107872
# E+rPT2 -225.77612121 0.00098779
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 3.007019662132597E-002
E = -225.372276829668
Variance = 2.38050661685416
PT norm = 0.303402265183892
PT2 = -0.441019436099687
rPT2 = -0.403844376183147
E+PT2 = -225.813296265767 +/- 1.078723158435781E-003
E+rPT2 = -225.776121205851 +/- 9.877938370370203E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.430451999020
Vee = 239.297848967571
Vecp = 0.000000000000000E+000
T = 225.255976480718
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4644 -225.83763142
-0.5235 -225.83314844
-0.5775 -225.83391308
-0.6261 -225.83296164
-0.6665 -225.83297276
-0.6993 -225.83404653
-0.7226 -225.83698509
=========== ===================
* Number of unique alpha determinants 5686
* Number of unique beta determinants 5690
.. >>>>> [ RES MEM : 9.405998 GB ] [ VIRT MEM : 14.881672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 869.101575 s ] [ CPU TIME: 57918.434782 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) 0.7736079022288322E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.3722774080 0.030070 0.189E-01
2 -225.4386814236 0.023839 0.101E-02
3 -225.4395332866 0.022957 0.863E-04
4 -225.4396529929 0.023036 0.203E-05
5 -225.4396572230 0.023032 0.125E-06
6 -225.4396574707 0.023026 0.533E-08
7 -225.4396574831 0.023026 0.241E-09
8 -225.4396574837 0.023026 0.120E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 9.441448 GB ] [ VIRT MEM : 14.928070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 870.502281 s ] [ CPU TIME: 58019.033520 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.425110 GB ] [ VIRT MEM : 14.900230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 870.504961 s ] [ CPU TIME: 58019.226272 s ] <<<<< ..
* Energy of state 1 -225.4396574836856
* S^2 of state 1 0.2302600715607681E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.411812 GB ] [ VIRT MEM : 14.882465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 872.281062 s ] [ CPU TIME: 58070.215300 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 9.411812 GB ] [ VIRT MEM : 14.882465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 872.281535 s ] [ CPU TIME: 58070.249778 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -225.4396574836856
.. >>>>> [ RES MEM : 9.418114 GB ] [ VIRT MEM : 14.889805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 872.304848 s ] [ CPU TIME: 58071.923305 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 9.418114 GB ] [ VIRT MEM : 14.889805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 872.305317 s ] [ CPU TIME: 58071.957467 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 53587
* Number of fragmented tasks 10824
* Number of threads for PT2 72
* Memory (Gb) 0.8205694377422332
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.8078576387 0.311E-02 2.1225032797 0.0708681348 188.2617
7 -225.8079126779 0.129E-02 2.1249533731 0.0708221796 190.8076
8 -225.8089632102 0.156E-02 2.1334361817 0.0709401076 219.4961
9 -225.8086644105 0.144E-02 2.1321537781 0.0708811758 233.5998
11 -225.8082014414 0.142E-02 2.1291855899 0.0708033994 239.4926
12 -225.8079548399 0.132E-02 2.1274232561 0.0707670136 266.0617
13 -225.8077444752 0.123E-02 2.1259237236 0.0707375216 276.4127
14 -225.8076406719 0.108E-02 2.1259337956 0.0707110183 291.1426
15 -225.8075947733 0.101E-02 2.1256464659 0.0706996549 302.0795
17 -225.8074392704 0.892E-03 2.1253362425 0.0706591674 312.0826
18 -225.8075738457 0.852E-03 2.1258620365 0.0706867844 329.8081
19 -225.8075178820 0.807E-03 2.1264722521 0.0706454624 352.2036
20 -225.8076602205 0.778E-03 2.1272557301 0.0706738358 366.6927
22 -225.8078872326 0.659E-03 2.1276982683 0.0707392045 377.9834
23 -225.8078872108 0.630E-03 2.1286500307 0.0707084909 400.0572
24 -225.8078720628 0.603E-03 2.1278874874 0.0707260175 405.3094
25 -225.8078674202 0.578E-03 2.1276565208 0.0707300141 415.4606
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.062012 GB ] [ VIRT MEM : 15.456352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1287.977873 s ] [ CPU TIME: 87894.731961 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 10.062012 GB ] [ VIRT MEM : 15.456352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1287.978356 s ] [ CPU TIME: 87894.766975 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 0.6130731036079300
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.43965748
# PT2 -0.36820994 0.00057779
# rPT2 -0.34388682 0.00053963
#
# E+PT2 -225.80786742 0.00057779
# E+rPT2 -225.78354430 0.00053963
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 2.302600715607681E-002
E = -225.439657483686
Variance = 2.12765652077620
PT norm = 0.265951149844897
PT2 = -0.368209936520414
rPT2 = -0.343886817097023
E+PT2 = -225.807867420206 +/- 5.777941571684162E-004
E+rPT2 = -225.783544300783 +/- 5.396263759842550E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.464959472200
Vee = 239.223917362454
Vecp = 0.000000000000000E+000
T = 225.297034904997
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4038 -225.82611949
-0.4644 -225.83133858
-0.5235 -225.83105589
-0.5775 -225.83205794
-0.6261 -225.83183012
-0.6665 -225.83201819
-0.6993 -225.83287477
=========== ===================
* Number of unique alpha determinants 10331
* Number of unique beta determinants 10330
.. >>>>> [ RES MEM : 10.073811 GB ] [ VIRT MEM : 15.456352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1288.677499 s ] [ CPU TIME: 87944.831939 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) 0.1503715664148331
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4396625871 0.023033 0.151E-01
2 -225.4998930761 0.016627 0.672E-03
3 -225.5006744191 0.016101 0.950E-04
4 -225.5007912628 0.016194 0.214E-05
5 -225.5007962958 0.016196 0.143E-06
6 -225.5007966006 0.016192 0.704E-08
7 -225.5007966186 0.016192 0.376E-09
8 -225.5007966196 0.016192 0.255E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.136845 GB ] [ VIRT MEM : 15.560303 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1293.480025 s ] [ CPU TIME: 88289.738388 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.103901 GB ] [ VIRT MEM : 15.504631 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1293.484664 s ] [ CPU TIME: 88290.072062 s ] <<<<< ..
* Energy of state 1 -225.5007966196197
* S^2 of state 1 0.1619226797000526E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.073616 GB ] [ VIRT MEM : 15.469391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1295.322958 s ] [ CPU TIME: 88349.370530 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 10.073616 GB ] [ VIRT MEM : 15.469391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1295.323529 s ] [ CPU TIME: 88349.412243 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -225.5007966196197
.. >>>>> [ RES MEM : 10.094933 GB ] [ VIRT MEM : 15.489906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1295.363511 s ] [ CPU TIME: 88352.282861 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 10.094933 GB ] [ VIRT MEM : 15.489906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1295.364090 s ] [ CPU TIME: 88352.324363 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 119136
* Number of fragmented tasks 16367
* Number of threads for PT2 72
* Memory (Gb) 1.618334645032883
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.8056270125 0.782E-03 1.8786095498 0.0542729240 214.0028
5 -225.8055131487 0.104E-02 1.8786844490 0.0542249576 220.7368
6 -225.8051714898 0.912E-03 1.8756362330 0.0541951219 262.8467
7 -225.8059672190 0.131E-02 1.8804856987 0.0543242464 295.1237
8 -225.8048675256 0.160E-02 1.8752555104 0.0540788796 412.4676
14 -225.8058073338 0.106E-02 1.8794408631 0.0543019564 425.2956
15 -225.8058487343 0.990E-03 1.8802081739 0.0542958992 440.5086
17 -225.8061133074 0.835E-03 1.8815020045 0.0543549741 462.2326
18 -225.8058922831 0.818E-03 1.8797697091 0.0543260605 496.8646
19 -225.8060692110 0.794E-03 1.8813048103 0.0543477002 522.9597
20 -225.8058576088 0.780E-03 1.8800624985 0.0543070835 550.4567
22 -225.8057769851 0.759E-03 1.8789972959 0.0543093309 553.7461
23 -225.8057901745 0.699E-03 1.8790157691 0.0543137928 565.7453
24 -225.8058434194 0.671E-03 1.8794423394 0.0543202345 616.7929
27 -225.8056219350 0.647E-03 1.8776479710 0.0542964268 640.7796
28 -225.8056136530 0.623E-03 1.8775184863 0.0542938556 668.6252
29 -225.8055370861 0.617E-03 1.8765352408 0.0542995349 683.0971
30 -225.8055123977 0.596E-03 1.8760401033 0.0543058184 692.0946
31 -225.8054915502 0.577E-03 1.8758580233 0.0543024889 721.4544
32 -225.8054372265 0.561E-03 1.8752886004 0.0543008798 730.7613
33 -225.8054187938 0.543E-03 1.8757218834 0.0542821840 740.1818
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.737347 GB ] [ VIRT MEM : 15.949276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2062.665351 s ] [ CPU TIME: 143405.662142 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 10.737347 GB ] [ VIRT MEM : 15.949276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2062.665940 s ] [ CPU TIME: 143405.704147 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 0.6771478883485255
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.50079662
# PT2 -0.30462217 0.00054296
# rPT2 -0.28893799 0.00051500
#
# E+PT2 -225.80541879 0.00054296
# E+rPT2 -225.78973461 0.00051500
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.619226797000526E-002
E = -225.500796619620
Variance = 1.87572188340499
PT norm = 0.232985372999415
PT2 = -0.304622174153760
rPT2 = -0.288937989057973
E+PT2 = -225.805418793773 +/- 5.429573253284985E-004
E+rPT2 = -225.789734608678 +/- 5.150018975490769E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.479527989945
Vee = 239.138785486991
Vecp = 0.000000000000000E+000
T = 225.335596162271
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3439 -225.82228517
-0.4038 -225.82410069
-0.4644 -225.82773569
-0.5235 -225.82854715
-0.5775 -225.82973886
-0.6261 -225.82997725
-0.6665 -225.83035882
=========== ===================
* Number of unique beta determinants 18992
* Number of unique alpha determinants 18981
.. >>>>> [ RES MEM : 10.733257 GB ] [ VIRT MEM : 15.936657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2065.350495 s ] [ CPU TIME: 143597.882926 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) 0.2938923276960850
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.5007975470 0.016193 0.111E-01
2 -225.5516676493 0.010805 0.446E-03
3 -225.5524016046 0.010515 0.928E-04
4 -225.5525036336 0.010588 0.237E-05
5 -225.5525096975 0.010589 0.186E-06
6 -225.5525101099 0.010586 0.967E-08
7 -225.5525101375 0.010587 0.553E-09
8 -225.5525101392 0.010587 0.430E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.864174 GB ] [ VIRT MEM : 16.134174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2085.555663 s ] [ CPU TIME: 145040.852477 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.798332 GB ] [ VIRT MEM : 16.023327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2085.565132 s ] [ CPU TIME: 145041.533118 s ] <<<<< ..
* Energy of state 1 -225.5525101391822
* S^2 of state 1 0.1058659248254737E-01
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.727997 GB ] [ VIRT MEM : 15.949593 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2088.963616 s ] [ CPU TIME: 145124.717644 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 10.727997 GB ] [ VIRT MEM : 15.949593 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2088.964439 s ] [ CPU TIME: 145124.776979 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -225.5525101391822
.. >>>>> [ RES MEM : 10.745899 GB ] [ VIRT MEM : 15.967442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2089.039798 s ] [ CPU TIME: 145130.188260 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 10.745899 GB ] [ VIRT MEM : 15.967442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2089.040555 s ] [ CPU TIME: 145130.243843 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 243343
* Number of fragmented tasks 22718
* Number of threads for PT2 72
* Memory (Gb) 3.213865059614181
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.8023828357 0.179E-02 1.6255900485 0.0419359191 285.9106
4 -225.8021505327 0.123E-02 1.6256593856 0.0418966000 343.9917
5 -225.8024500579 0.122E-02 1.6289427350 0.0418910210 360.8834
6 -225.8033496276 0.137E-02 1.6325950732 0.0420843689 410.4915
7 -225.8037071056 0.117E-02 1.6334669913 0.0421801152 447.2134
8 -225.8040722533 0.994E-03 1.6354274583 0.0422324095 479.6064
9 -225.8040237766 0.874E-03 1.6339898927 0.0422519530 501.3364
10 -225.8034041384 0.985E-03 1.6288450299 0.0421684461 548.3454
12 -225.8040066651 0.986E-03 1.6312195778 0.0423095909 559.4104
13 -225.8040193438 0.852E-03 1.6312540016 0.0423125644 612.6162
14 -225.8044421132 0.898E-03 1.6350169221 0.0423496791 648.5854
15 -225.8049109572 0.961E-03 1.6381464231 0.0424147891 672.3384
16 -225.8048794285 0.899E-03 1.6372253218 0.0424265495 706.3606
18 -225.8050039243 0.841E-03 1.6390527754 0.0424152307 738.1624
19 -225.8054260018 0.903E-03 1.6427930614 0.0424618003 802.1394
20 -225.8051762140 0.864E-03 1.6412049013 0.0424171948 849.8786
21 -225.8052451730 0.824E-03 1.6417603898 0.0424225908 854.4054
24 -225.8052635191 0.724E-03 1.6423163738 0.0424183110 881.2674
25 -225.8050642051 0.665E-03 1.6410337835 0.0423832434 901.0574
26 -225.8049256949 0.653E-03 1.6397080061 0.0423696225 904.8054
27 -225.8049937486 0.632E-03 1.6399863512 0.0423855937 949.6694
28 -225.8053260404 0.695E-03 1.6423784828 0.0424351085 1008.5739
29 -225.8053578431 0.671E-03 1.6419784527 0.0424587339 1026.6364
30 -225.8053941452 0.649E-03 1.6427212999 0.0424508071 1105.9214
32 -225.8055507948 0.579E-03 1.6437956290 0.0424771693 1121.2998
33 -225.8056609311 0.572E-03 1.6445793000 0.0424927817 1124.3625
34 -225.8055265027 0.571E-03 1.6437277267 0.0424699072 1178.9204
35 -225.8054571426 0.559E-03 1.6437218623 0.0424478733 1307.0834
36 -225.8053679292 0.550E-03 1.6432987392 0.0424323724 1311.9864
40 -225.8056350268 0.533E-03 1.6447194381 0.0424861196 1457.1921
49 -225.8056895810 0.519E-03 1.6444706190 0.0425118703 1478.3584
50 -225.8056641616 0.492E-03 1.6439371188 0.0425182162 1547.0294
54 -225.8057005257 0.464E-03 1.6438430870 0.0425305934 1595.7894
58 -225.8054420657 0.481E-03 1.6427283867 0.0424726878 1621.5502
60 -225.8055399711 0.470E-03 1.6433317693 0.0424913221 1644.3502
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.426254 GB ] [ VIRT MEM : 17.282646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3734.092707 s ] [ CPU TIME: 263167.863319 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 12.426254 GB ] [ VIRT MEM : 17.282646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3734.093490 s ] [ CPU TIME: 263167.918441 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 0.7304487827718225
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.55251014
# PT2 -0.25302983 0.00046976
# rPT2 -0.24271649 0.00045061
#
# E+PT2 -225.80553997 0.00046976
# E+rPT2 -225.79522663 0.00045061
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 1.058659248254737E-002
E = -225.552510139182
Variance = 1.64333176927917
PT norm = 0.206134233135279
PT2 = -0.253029831878851
rPT2 = -0.242716487439303
E+PT2 = -225.805539971061 +/- 4.697608500862583E-004
E+rPT2 = -225.795226626621 +/- 4.506136791176031E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.504937660281
Vee = 239.075531101591
Vecp = 0.000000000000000E+000
T = 225.372546698444
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2889 -225.82406609
-0.3439 -225.82317637
-0.4038 -225.82390815
-0.4644 -225.82630240
-0.5235 -225.82718226
-0.5775 -225.82827152
-0.6261 -225.82865755
=========== ===================
* Number of unique beta determinants 36448
* Number of unique alpha determinants 36440
.. >>>>> [ RES MEM : 12.442062 GB ] [ VIRT MEM : 17.294865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3745.330122 s ] [ CPU TIME: 263974.526126 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) 0.5814734734594822
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.5525110435 0.010586 0.765E-02
2 -225.5923247089 0.006757 0.307E-03
3 -225.5930209269 0.006584 0.744E-04
4 -225.5931022649 0.006624 0.323E-05
5 -225.5931098613 0.006627 0.354E-06
6 -225.5931106030 0.006625 0.199E-07
7 -225.5931106689 0.006625 0.149E-08
8 -225.5931106742 0.006625 0.161E-09
9 -225.5931106748 0.006625 0.205E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.791332 GB ] [ VIRT MEM : 17.680016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3844.134312 s ] [ CPU TIME: 271019.922500 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.498573 GB ] [ VIRT MEM : 17.312328 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3844.205091 s ] [ CPU TIME: 271025.005234 s ] <<<<< ..
* Energy of state 1 -225.5931106747513
* S^2 of state 1 0.6624902492069253E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.463051 GB ] [ VIRT MEM : 17.270805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3850.736349 s ] [ CPU TIME: 271156.020969 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 12.463051 GB ] [ VIRT MEM : 17.270805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3850.737524 s ] [ CPU TIME: 271156.105643 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -225.5931106747513
.. >>>>> [ RES MEM : 12.558430 GB ] [ VIRT MEM : 17.369938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3850.908951 s ] [ CPU TIME: 271168.417378 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 12.558430 GB ] [ VIRT MEM : 17.369938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3850.910066 s ] [ CPU TIME: 271168.497781 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 470004
* Number of fragmented tasks 28840
* Number of threads for PT2 72
* Memory (Gb) 6.404925888776779
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.8060598316 0.335E-02 1.4457194256 0.0341904543 484.1397
4 -225.8056453362 0.239E-02 1.4335625203 0.0343831342 579.4967
5 -225.8059203095 0.183E-02 1.4329618776 0.0344942207 582.3677
6 -225.8056282141 0.151E-02 1.4304367509 0.0344631143 657.3567
7 -225.8047180700 0.159E-02 1.4238282900 0.0343413760 806.1627
9 -225.8048253520 0.134E-02 1.4259160027 0.0343112812 851.4220
11 -225.8036732000 0.134E-02 1.4158713136 0.0341771049 903.8157
12 -225.8036045473 0.130E-02 1.4152857520 0.0341641484 1003.4927
14 -225.8039528902 0.113E-02 1.4194623164 0.0341628041 1078.5767
15 -225.8038869834 0.108E-02 1.4198841182 0.0341426359 1089.1440
18 -225.8041123009 0.938E-03 1.4213416670 0.0341768454 1162.3499
19 -225.8046039619 0.107E-02 1.4248567477 0.0342512897 1262.4608
20 -225.8048166371 0.104E-02 1.4267811336 0.0342680464 1352.4756
22 -225.8044430400 0.982E-03 1.4241937694 0.0342071843 1435.6388
25 -225.8043540691 0.905E-03 1.4241216945 0.0341734408 1478.0168
27 -225.8046012702 0.857E-03 1.4260657272 0.0342027309 1581.1966
28 -225.8046704031 0.828E-03 1.4268428353 0.0342040976 1644.6486
29 -225.8047548935 0.803E-03 1.4275289708 0.0342166218 1699.2657
32 -225.8050844831 0.725E-03 1.4295279729 0.0342761050 1826.7596
34 -225.8052224987 0.691E-03 1.4310828408 0.0342868649 1893.2863
35 -225.8051467034 0.676E-03 1.4307659834 0.0342703696 1944.5686
36 -225.8051715353 0.627E-03 1.4306107062 0.0342840864 1962.0447
37 -225.8051518635 0.610E-03 1.4300411241 0.0342899899 2057.3416
41 -225.8052340680 0.588E-03 1.4317724375 0.0342862398 2207.5547
42 -225.8053657341 0.589E-03 1.4327453028 0.0343044507 2226.8367
44 -225.8053030700 0.563E-03 1.4322362898 0.0342953351 2238.4467
45 -225.8052329385 0.555E-03 1.4321885598 0.0342762548 2250.5367
47 -225.8052459401 0.565E-03 1.4324262062 0.0342782555 2277.9067
48 -225.8052989278 0.555E-03 1.4327181055 0.0342890392 2369.0438
50 -225.8053965110 0.538E-03 1.4333241172 0.0343049783 2523.9648
54 -225.8054376501 0.505E-03 1.4330957722 0.0343212481 2579.3137
58 -225.8053113054 0.490E-03 1.4317188216 0.0343089239 2738.5377
68 -225.8051356958 0.437E-03 1.4314075290 0.0342618825 2827.4638
70 -225.8051142303 0.426E-03 1.4310261038 0.0342637503 2878.4287
71 -225.8050847329 0.421E-03 1.4307884481 0.0342603448 2906.4697
72 -225.8051348506 0.418E-03 1.4311725224 0.0342671742 2963.2516
76 -225.8050458332 0.434E-03 1.4303466073 0.0342567019 3019.8745
77 -225.8050573059 0.428E-03 1.4303592698 0.0342591453 3042.4880
78 -225.8050213805 0.424E-03 1.4301934494 0.0342514416 3120.3541
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.665211 GB ] [ VIRT MEM : 20.434727 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6972.848614 s ] [ CPU TIME: 495168.176123 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 16.665211 GB ] [ VIRT MEM : 20.434727 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6972.849774 s ] [ CPU TIME: 495168.259406 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 0.7731958379112137
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.59311067
# PT2 -0.21185780 0.00042238
# rPT2 -0.20484371 0.00040839
#
# E+PT2 -225.80496847 0.00042238
# E+rPT2 -225.79795439 0.00040839
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 6.624902492069253E-003
E = -225.593110674751
Variance = 1.42994523098166
PT norm = 0.185043655067949
PT2 = -0.211857798064536
rPT2 = -0.204843712888062
E+PT2 = -225.804968472816 +/- 4.223765104603463E-004
E+rPT2 = -225.797954387639 +/- 4.083926739059412E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.519053146904
Vee = 239.018305787297
Vecp = 0.000000000000000E+000
T = 225.403286963792
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2427 -225.81270812
-0.2889 -225.81848910
-0.3439 -225.82019300
-0.4038 -225.82162188
-0.4644 -225.82387241
-0.5235 -225.82499377
-0.5775 -225.82615367
=========== ===================
* Number of unique beta determinants 72286
* Number of unique alpha determinants 72382
.. >>>>> [ RES MEM : 16.736279 GB ] [ VIRT MEM : 20.487331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7024.955100 s ] [ CPU TIME: 498879.723796 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) 1.160751398652792
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.5931106811 0.006625 0.487E-02
2 -225.6214420984 0.004195 0.205E-03
3 -225.6220729070 0.004094 0.525E-04
4 -225.6221370693 0.004114 0.414E-05
5 -225.6221465369 0.004120 0.657E-06
6 -225.6221478421 0.004118 0.588E-07
7 -225.6221480427 0.004120 0.716E-08
8 -225.6221480668 0.004121 0.699E-09
9 -225.6221480694 0.004121 0.985E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.287045 GB ] [ VIRT MEM : 21.190948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7481.918917 s ] [ CPU TIME: 531372.278706 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.701290 GB ] [ VIRT MEM : 20.457050 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7481.989086 s ] [ CPU TIME: 531377.308519 s ] <<<<< ..
* Energy of state 1 -225.6221480694322
* S^2 of state 1 0.4120718936517069E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.586464 GB ] [ VIRT MEM : 20.336910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7494.764725 s ] [ CPU TIME: 531602.078231 s ] <<<<< ..
* Number of generators 655360
.. >>>>> [ RES MEM : 16.586464 GB ] [ VIRT MEM : 20.336910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7494.766651 s ] [ CPU TIME: 531602.217039 s ] <<<<< ..
* Number of selectors 655360
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -225.6221480694322
.. >>>>> [ RES MEM : 16.791492 GB ] [ VIRT MEM : 20.534679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7495.155429 s ] [ CPU TIME: 531630.137971 s ] <<<<< ..
* Number of generators 655360
.. >>>>> [ RES MEM : 16.791492 GB ] [ VIRT MEM : 20.534679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7495.157302 s ] [ CPU TIME: 531630.272912 s ] <<<<< ..
* Number of selectors 655360
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 952442
* Number of fragmented tasks 33906
* Number of threads for PT2 72
* Memory (Gb) 12.78708432316780
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.8060754986 0.207E-02 1.2786002204 0.0288954133 951.6905
4 -225.8069167230 0.138E-02 1.2828023183 0.0291065797 1010.4315
5 -225.8073932702 0.116E-02 1.2841336729 0.0292247625 1075.6035
6 -225.8058082347 0.191E-02 1.2728323570 0.0289936240 1186.9935
7 -225.8054876623 0.164E-02 1.2695070445 0.0289636654 1269.9375
8 -225.8051920331 0.142E-02 1.2671900246 0.0289008563 1321.8065
9 -225.8050267885 0.120E-02 1.2643117280 0.0289073023 1444.8375
10 -225.8043237229 0.129E-02 1.2582636482 0.0288314220 1482.4447
11 -225.8045530466 0.119E-02 1.2601130191 0.0288596742 1513.7044
12 -225.8039007609 0.127E-02 1.2549616525 0.0287713629 1860.0754
14 -225.8032635526 0.126E-02 1.2499754354 0.0286873891 1876.8245
15 -225.8041214554 0.146E-02 1.2570202589 0.0288124346 2159.1288
18 -225.8043954583 0.119E-02 1.2577858336 0.0288851408 2275.9545
21 -225.8046038386 0.104E-02 1.2586115057 0.0289252447 2286.3015
22 -225.8044474481 0.101E-02 1.2571527035 0.0289083623 2310.6336
23 -225.8047305529 0.100E-02 1.2580692060 0.0289699881 2454.8864
24 -225.8046389564 0.964E-03 1.2572814108 0.0289606511 2472.7404
25 -225.8046829084 0.925E-03 1.2575877911 0.0289676730 2559.8845
26 -225.8047691675 0.891E-03 1.2583835661 0.0289735932 2606.0315
27 -225.8047400613 0.857E-03 1.2582447068 0.0289658901 2652.3955
28 -225.8049707908 0.858E-03 1.2590450981 0.0290173282 2961.6224
29 -225.8050778686 0.835E-03 1.2592657369 0.0290433229 3075.4645
32 -225.8051836183 0.758E-03 1.2604699007 0.0290480574 3100.5970
34 -225.8052526511 0.732E-03 1.2605459404 0.0290688623 3374.3924
36 -225.8051073388 0.706E-03 1.2592424878 0.0290567763 3480.1976
40 -225.8049286616 0.675E-03 1.2582063762 0.0290211700 3538.9904
41 -225.8047921264 0.672E-03 1.2572353999 0.0289989328 3652.0774
42 -225.8048131333 0.656E-03 1.2573147008 0.0290040424 3738.6705
43 -225.8048170579 0.641E-03 1.2578500887 0.0289977144 3893.6005
47 -225.8045687688 0.612E-03 1.2556875352 0.0289667987 4074.3607
50 -225.8048251913 0.548E-03 1.2569243001 0.0290193701 4188.6384
53 -225.8048944363 0.503E-03 1.2573280592 0.0290304656 4265.2646
54 -225.8048563842 0.495E-03 1.2571916745 0.0290201306 4352.9015
58 -225.8048170903 0.483E-03 1.2571654537 0.0290090238 4618.5547
61 -225.8047432743 0.469E-03 1.2566200939 0.0289983310 4825.2733
68 -225.8048762606 0.448E-03 1.2579638727 0.0290134117 4844.5394
71 -225.8048528742 0.431E-03 1.2575458760 0.0290164054 4997.3505
72 -225.8047416647 0.439E-03 1.2566368935 0.0290027980 5074.5304
74 -225.8047657034 0.428E-03 1.2567876803 0.0290073227 5227.1814
77 -225.8047343124 0.420E-03 1.2563899772 0.0290080571 5346.8255
80 -225.8046671545 0.408E-03 1.2558809550 0.0289988739 5447.5904
82 -225.8046790036 0.399E-03 1.2560378329 0.0289996815 5664.5653
84 -225.8047348893 0.391E-03 1.2563306026 0.0290103456 5672.3214
89 -225.8046081012 0.363E-03 1.2553196649 0.0289925825 5764.9004
90 -225.8046355840 0.360E-03 1.2554079479 0.0289989011 5768.6254
91 -225.8046105702 0.357E-03 1.2551303928 0.0289974697 5854.4460
94 -225.8046228523 0.350E-03 1.2551821804 0.0289993039 5870.2274
96 -225.8046124734 0.343E-03 1.2550846149 0.0289979524 5910.3717
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.638088 GB ] [ VIRT MEM : 17.630741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13408.528403 s ] [ CPU TIME: 955884.891028 s ] <<<<< ..
* Number of generators 655360
.. >>>>> [ RES MEM : 14.638088 GB ] [ VIRT MEM : 17.630741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13408.530326 s ] [ CPU TIME: 955885.027678 s ] <<<<< ..
* Number of selectors 655360
* 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 0.8039965962754653
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.62214807
# PT2 -0.18246440 0.00034322
# rPT2 -0.17732242 0.00033355
#
# E+PT2 -225.80461247 0.00034322
# E+rPT2 -225.79947049 0.00033355
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 4.120718936517069E-003
E = -225.622148069432
Variance = 1.25508461490163
PT norm = 0.170287851498814
PT2 = -0.182464403968050
rPT2 = -0.177322416967047
E+PT2 = -225.804612473400 +/- 3.432180313515516E-004
E+rPT2 = -225.799470486399 +/- 3.335458837033520E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.544994413138
Vee = 238.980913667302
Vecp = 0.000000000000000E+000
T = 225.437582955340
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2048 -225.80923886
-0.2427 -225.81115809
-0.2889 -225.81552587
-0.3439 -225.81773213
-0.4038 -225.81945615
-0.4644 -225.82163539
-0.5235 -225.82289562
=========== ===================
* Number of unique beta determinants 146836
* Number of unique alpha determinants 147234
.. >>>>> [ RES MEM : 14.872135 GB ] [ VIRT MEM : 17.885895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13616.375339 s ] [ CPU TIME: 970306.806956 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) 2.331323932856321
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.6221481303 0.004121 0.290E-02
2 -225.6397782979 0.003179 0.117E-03
3 -225.6402953876 0.003142 0.154E-04
4 -225.6403369444 0.003165 0.276E-05
5 -225.6403426404 0.003166 0.493E-06
6 -225.6403434734 0.003165 0.643E-07
7 -225.6403436344 0.003168 0.691E-08
8 -225.6403436588 0.003169 0.833E-09
9 -225.6403436623 0.003169 0.111E-09
10 -225.6403436628 0.003169 0.146E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.251160 GB ] [ VIRT MEM : 19.500668 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15669.441183 s ] [ CPU TIME: 1112358.689482 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.020916 GB ] [ VIRT MEM : 18.034348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15669.587444 s ] [ CPU TIME: 1112365.210477 s ] <<<<< ..
* Energy of state 1 -225.6403436627712
* S^2 of state 1 0.3169111657181257E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.691113 GB ] [ VIRT MEM : 17.694443 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15695.338310 s ] [ CPU TIME: 1112787.645630 s ] <<<<< ..
* Number of generators 1310715
.. >>>>> [ RES MEM : 14.691113 GB ] [ VIRT MEM : 17.694443 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15695.341698 s ] [ CPU TIME: 1112787.887590 s ] <<<<< ..
* Number of selectors 1310715
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -225.6403436627712
.. >>>>> [ RES MEM : 15.100880 GB ] [ VIRT MEM : 18.108540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15696.249578 s ] [ CPU TIME: 1112839.110523 s ] <<<<< ..
* Number of generators 1310715
.. >>>>> [ RES MEM : 15.100880 GB ] [ VIRT MEM : 18.108540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15696.252922 s ] [ CPU TIME: 1112839.350967 s ] <<<<< ..
* Number of selectors 1310715
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1810391
* Number of fragmented tasks 37190
* Number of threads for PT2 72
* Memory (Gb) 25.55140105653554
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.8025043026 0.325E-02 1.1289620619 0.0254990633 1740.7044
4 -225.8031328237 0.233E-02 1.1302498899 0.0256552808 1888.0144
5 -225.8025319268 0.188E-02 1.1273343156 0.0255834459 2064.2420
6 -225.8052028092 0.319E-02 1.1456285069 0.0259852678 2336.1724
8 -225.8039345855 0.292E-02 1.1340112394 0.0258358285 2647.8364
11 -225.8044049547 0.209E-02 1.1361430527 0.0259401611 3004.8815
12 -225.8046484150 0.192E-02 1.1361808590 0.0260138744 3087.0854
13 -225.8048151994 0.177E-02 1.1374125355 0.0260313046 3439.1456
14 -225.8048862989 0.164E-02 1.1380946284 0.0260414165 3531.0584
15 -225.8055361548 0.166E-02 1.1435846489 0.0261215214 3678.4344
18 -225.8052635340 0.135E-02 1.1405181257 0.0261138116 3683.2774
19 -225.8051041876 0.128E-02 1.1394640025 0.0260870435 4117.1184
20 -225.8053466515 0.118E-02 1.1419015615 0.0261003262 4197.3444
22 -225.8053258699 0.108E-02 1.1417584176 0.0260942403 4270.7164
23 -225.8050716840 0.106E-02 1.1397278018 0.0260605024 4468.8314
25 -225.8050558755 0.962E-03 1.1389855847 0.0260695519 4941.5688
27 -225.8051043429 0.913E-03 1.1395612004 0.0260762990 4966.9224
28 -225.8050053039 0.885E-03 1.1391091582 0.0260614413 5543.8413
31 -225.8051057420 0.818E-03 1.1405755271 0.0260599746 5611.6355
32 -225.8051606428 0.793E-03 1.1412941286 0.0260594150 5870.4104
34 -225.8051667697 0.752E-03 1.1418200483 0.0260497036 6070.5667
37 -225.8053626224 0.707E-03 1.1435131641 0.0260745892 6246.9245
39 -225.8054491785 0.677E-03 1.1441536822 0.0260830464 6581.2600
40 -225.8054999377 0.661E-03 1.1447517116 0.0260873124 6725.6964
41 -225.8054875316 0.645E-03 1.1449537031 0.0260794196 6780.1583
42 -225.8053109216 0.654E-03 1.1437473275 0.0260503201 6857.4564
43 -225.8053811482 0.642E-03 1.1441867024 0.0260633878 7120.6659
47 -225.8055710487 0.589E-03 1.1460598324 0.0260806101 7523.0284
48 -225.8056787851 0.534E-03 1.1470057929 0.0260934274 7983.7744
54 -225.8057654530 0.516E-03 1.1477356869 0.0261005092 8195.2664
58 -225.8058647740 0.491E-03 1.1483952219 0.0261178880 8386.3454
60 -225.8058478519 0.464E-03 1.1480864384 0.0261197764 8434.6405
63 -225.8058509552 0.443E-03 1.1483165768 0.0261151298 8998.5594
69 -225.8061968292 0.413E-03 1.1512369339 0.0261580835 9046.0314
71 -225.8061376625 0.408E-03 1.1508556741 0.0261473972 9302.8607
74 -225.8060854293 0.396E-03 1.1505433760 0.0261369252 9713.9684
78 -225.8059185395 0.385E-03 1.1494486853 0.0261104374 9766.9381
80 -225.8059179358 0.377E-03 1.1496817039 0.0261062367 10131.3204
84 -225.8061241767 0.379E-03 1.1515165516 0.0261281060 10227.5684
86 -225.8060306759 0.389E-03 1.1506204271 0.0261188341 10594.5134
87 -225.8060181778 0.384E-03 1.1504952607 0.0261179459 10656.7464
88 -225.8060356128 0.380E-03 1.1505458703 0.0261216707 10700.4524
91 -225.8059620054 0.373E-03 1.1499782002 0.0261136516 10998.4934
96 -225.8060456046 0.371E-03 1.1506645459 0.0261233628 11064.7998
97 -225.8060269226 0.367E-03 1.1504686599 0.0261208242 11112.3204
98 -225.8060087478 0.350E-03 1.1504108469 0.0261164001 11316.6834
100 -225.8060779972 0.348E-03 1.1511447240 0.0261230985 11367.3024
103 -225.8059918920 0.342E-03 1.1505950247 0.0261094644 11676.3754
104 -225.8060314557 0.341E-03 1.1507506129 0.0261179915 11756.2904
105 -225.8059463408 0.348E-03 1.1500053556 0.0261080816 11773.4455
108 -225.8059108447 0.339E-03 1.1498149874 0.0261042082 12076.9633
112 -225.8058582821 0.334E-03 1.1491925971 0.0261025127 12135.2654
113 -225.8058380917 0.332E-03 1.1489854224 0.0261007573 12363.5954
116 -225.8059224454 0.328E-03 1.1496965627 0.0261105135 12550.0785
117 -225.8059219672 0.325E-03 1.1496601368 0.0261110104 12556.6525
120 -225.8058850278 0.327E-03 1.1496846774 0.0261014903 12711.7609
123 -225.8058170293 0.322E-03 1.1491521839 0.0260913218 13017.9323
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.308620 GB ] [ VIRT MEM : 21.144176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28720.182984 s ] [ CPU TIME: 2047290.140757 s ] <<<<< ..
* Number of generators 1310715
.. >>>>> [ RES MEM : 18.308620 GB ] [ VIRT MEM : 21.144176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28720.186233 s ] [ CPU TIME: 2047290.371164 s ] <<<<< ..
* Number of selectors 1310715
* 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 0.8221653052449290
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.64034366
# PT2 -0.16547337 0.00032249
# rPT2 -0.16126573 0.00031429
#
# E+PT2 -225.80581703 0.00032249
# E+rPT2 -225.80160939 0.00031429
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 3.169111657181257E-003
E = -225.640343662771
Variance = 1.14915218390378
PT norm = 0.161528083654984
PT2 = -0.165473366506683
rPT2 = -0.161265730437046
E+PT2 = -225.805817029278 +/- 3.224897762870311E-004
E+rPT2 = -225.801609393208 +/- 3.142895465857778E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.549613223058
Vee = 238.948593952616
Vecp = 0.000000000000000E+000
T = 225.456325886607
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1773 -225.82309156
-0.2048 -225.81430661
-0.2427 -225.81319752
-0.2889 -225.81572076
-0.3439 -225.81738730
-0.4038 -225.81885364
-0.4644 -225.82074678
=========== ===================
* Number of unique beta determinants 296245
* Number of unique alpha determinants 297553
.. >>>>> [ RES MEM : 19.383709 GB ] [ VIRT MEM : 22.462212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29446.800705 s ] [ CPU TIME: 2096370.659511 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) 4.674945630133152
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.6403436907 0.003169 0.181E-02
2 -225.6505749194 0.003573 0.117E-03
3 -225.6509476292 0.003631 0.242E-04
4 -225.6509991709 0.003675 0.632E-05
5 -225.6510115421 0.003671 0.893E-06
6 -225.6510138907 0.003677 0.131E-06
7 -225.6510143464 0.003683 0.208E-07
8 -225.6510144155 0.003686 0.269E-08
9 -225.6510144266 0.003685 0.441E-09
10 -225.6510144284 0.003684 0.702E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 21.702866 GB ] [ VIRT MEM : 25.202259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36660.961310 s ] [ CPU TIME: 2583293.266794 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.241966 GB ] [ VIRT MEM : 22.271095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36661.269320 s ] [ CPU TIME: 2583299.969467 s ] <<<<< ..
* Energy of state 1 -225.6510144283693
* S^2 of state 1 0.3684375274338281E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.795410 GB ] [ VIRT MEM : 21.830166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36710.188283 s ] [ CPU TIME: 2584012.740423 s ] <<<<< ..
* Number of generators 2621377
.. >>>>> [ RES MEM : 18.795410 GB ] [ VIRT MEM : 21.830166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36710.194412 s ] [ CPU TIME: 2584013.174816 s ] <<<<< ..
* Number of selectors 2621377
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -225.6510144283693
.. >>>>> [ RES MEM : 19.588871 GB ] [ VIRT MEM : 22.625927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36712.191992 s ] [ CPU TIME: 2584104.738957 s ] <<<<< ..
* Number of generators 2621377
.. >>>>> [ RES MEM : 19.588871 GB ] [ VIRT MEM : 22.625927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36712.197717 s ] [ CPU TIME: 2584104.744608 s ] <<<<< ..
* Number of selectors 2621377
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3466598
* Number of fragmented tasks 39091
* Number of threads for PT2 72
* Memory (Gb) 51.07999644722790
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.8028054999 0.149E-02 1.0613691186 0.0237508027 3229.6213
4 -225.8012582988 0.180E-02 1.0534545518 0.0234922308 3303.3540
5 -225.8015094094 0.139E-02 1.0592119679 0.0234747691 4193.6082
6 -225.8020869792 0.127E-02 1.0617284843 0.0236097123 4493.6771
8 -225.8033370748 0.139E-02 1.0704097290 0.0237963013 4801.9842
9 -225.8035233945 0.123E-02 1.0714595125 0.0238335550 5415.6774
11 -225.8041018894 0.147E-02 1.0757314834 0.0239176413 5527.4454
12 -225.8044408157 0.138E-02 1.0764570106 0.0240020101 5759.1414
13 -225.8060399986 0.196E-02 1.0875469710 0.0242447154 5888.9212
14 -225.8055255621 0.189E-02 1.0830117481 0.0241781227 6405.7572
15 -225.8055570174 0.176E-02 1.0830720639 0.0241857799 7129.0871
18 -225.8059187660 0.148E-02 1.0871686175 0.0242161359 7179.3972
19 -225.8060034050 0.136E-02 1.0875262554 0.0242262655 7697.4732
20 -225.8061504779 0.130E-02 1.0880176112 0.0242603214 8374.8573
24 -225.8059128863 0.116E-02 1.0874948359 0.0242050029 8617.5243
25 -225.8056994298 0.113E-02 1.0856184735 0.0241772276 8728.2812
27 -225.8058930573 0.105E-02 1.0874418759 0.0241934240 9562.9316
28 -225.8057103674 0.102E-02 1.0855587785 0.0241748716 9973.9495
29 -225.8059280071 0.101E-02 1.0873727267 0.0242034295 10310.2951
31 -225.8060189386 0.948E-03 1.0879950686 0.0242142852 10364.0466
32 -225.8057932332 0.945E-03 1.0867450326 0.0241722539 11501.9544
34 -225.8054248858 0.941E-03 1.0837929731 0.0241190608 11568.5484
35 -225.8055200084 0.918E-03 1.0852649280 0.0241212683 11605.5479
36 -225.8054056643 0.899E-03 1.0846314033 0.0241004385 11893.2878
37 -225.8055035816 0.880E-03 1.0853041299 0.0241159778 12143.3445
39 -225.8054631818 0.831E-03 1.0848466248 0.0241094892 12466.4252
41 -225.8053310309 0.799E-03 1.0829590703 0.0241069027 12760.3411
42 -225.8054428895 0.767E-03 1.0833119079 0.0241330035 13098.0266
44 -225.8056974692 0.753E-03 1.0849629480 0.0241731766 13461.0352
45 -225.8056680179 0.737E-03 1.0844550846 0.0241742344 13504.2411
46 -225.8056793200 0.720E-03 1.0846599704 0.0241739105 13598.1768
47 -225.8056481641 0.688E-03 1.0845417970 0.0241682304 14381.6840
50 -225.8056338971 0.666E-03 1.0842973228 0.0241686589 14654.5832
51 -225.8054677158 0.623E-03 1.0829406800 0.0241469341 14775.6212
52 -225.8054062376 0.614E-03 1.0827929728 0.0241331133 14810.5853
53 -225.8053414233 0.606E-03 1.0823798934 0.0241220794 15159.8663
54 -225.8052733303 0.598E-03 1.0815846692 0.0241172068 15900.9082
58 -225.8052821354 0.573E-03 1.0818213992 0.0241131360 15952.2626
59 -225.8053055999 0.564E-03 1.0818237362 0.0241208536 16184.0151
63 -225.8054950617 0.563E-03 1.0830940455 0.0241524042 16530.8415
64 -225.8055619107 0.558E-03 1.0836091169 0.0241610005 17159.1151
69 -225.8054996930 0.531E-03 1.0831718000 0.0241472361 17200.5596
70 -225.8054355310 0.527E-03 1.0826454572 0.0241384187 17262.6072
71 -225.8055174115 0.526E-03 1.0833638517 0.0241480251 17636.3550
72 -225.8056207922 0.529E-03 1.0843288521 0.0241581750 17718.7915
73 -225.8055739638 0.524E-03 1.0838642602 0.0241534986 17831.4615
74 -225.8054536967 0.531E-03 1.0829157125 0.0241368364 17906.4558
75 -225.8055313727 0.529E-03 1.0835571923 0.0241455763 18002.4812
76 -225.8054595247 0.527E-03 1.0831356456 0.0241337659 18369.0461
77 -225.8054609717 0.496E-03 1.0833083914 0.0241301162 18542.0412
78 -225.8054493583 0.490E-03 1.0829465193 0.0241333060 18627.2452
79 -225.8053628541 0.491E-03 1.0822780986 0.0241212835 18721.0932
80 -225.8054064663 0.487E-03 1.0825838616 0.0241276128 19792.0733
85 -225.8055128920 0.465E-03 1.0832998608 0.0241441659 19912.4003
86 -225.8055678367 0.463E-03 1.0836803899 0.0241527275 20125.3303
87 -225.8055557085 0.458E-03 1.0836484220 0.0241492578 20488.4145
88 -225.8057027292 0.470E-03 1.0849859643 0.0241680608 21001.0713
95 -225.8056805338 0.444E-03 1.0846722234 0.0241661781 21011.1553
96 -225.8056815883 0.440E-03 1.0846547211 0.0241671272 21478.9237
100 -225.8056547162 0.417E-03 1.0841492412 0.0241696461 21741.5845
103 -225.8056449993 0.407E-03 1.0839276125 0.0241715694 22174.2265
104 -225.8056169564 0.404E-03 1.0837340443 0.0241678627 22175.2955
105 -225.8056274501 0.401E-03 1.0838181659 0.0241688492 22241.5522
106 -225.8056483769 0.397E-03 1.0840602687 0.0241700949 23039.7361
108 -225.8056408559 0.390E-03 1.0841978376 0.0241647821 23329.7799
112 -225.8056213978 0.374E-03 1.0839980888 0.0241602431 23711.9653
116 -225.8057451560 0.367E-03 1.0847069787 0.0241807750 24946.5733
126 -225.8058814811 0.341E-03 1.0858614641 0.0241992186 25082.7433
127 -225.8059082517 0.339E-03 1.0860369816 0.0242035822 25413.6914
131 -225.8058926373 0.330E-03 1.0857781536 0.0242033106 25577.3193
132 -225.8058759209 0.328E-03 1.0857049328 0.0242002919 25601.4853
133 -225.8058555347 0.326E-03 1.0855498264 0.0241964969 25974.2932
135 -225.8058369093 0.323E-03 1.0855194686 0.0241919828 26089.5592
137 -225.8058014643 0.320E-03 1.0852032385 0.0241874308 26651.2942
139 -225.8057509471 0.313E-03 1.0847480944 0.0241820169 27256.5521
144 -225.8057682445 0.310E-03 1.0850004271 0.0241826795 27409.4811
146 -225.8057468352 0.308E-03 1.0849209262 0.0241775509 27874.5113
147 -225.8057450494 0.306E-03 1.0849484314 0.0241762195 27887.0806
150 -225.8058235107 0.306E-03 1.0855831308 0.0241848697 28240.9543
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 20.639290 GB ] [ VIRT MEM : 23.599274 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64965.570279 s ] [ CPU TIME: 4610727.394079 s ] <<<<< ..
* Number of generators 2621377
.. >>>>> [ RES MEM : 20.639290 GB ] [ VIRT MEM : 23.599274 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64965.576789 s ] [ CPU TIME: 4610727.399996 s ] <<<<< ..
* Number of selectors 2621377
* 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 0.8333720830507787
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.65101443
# PT2 -0.15486245 0.00030571
# rPT2 -0.15120469 0.00029849
#
# E+PT2 -225.80587688 0.00030571
# E+rPT2 -225.80221912 0.00029849
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.684375274338281E-003
E = -225.651014428369
Variance = 1.08605777462330
PT norm = 0.155533775388245
PT2 = -0.154862448137284
rPT2 = -0.151204692424665
E+PT2 = -225.805876876507 +/- 3.057126874879292E-004
E+rPT2 = -225.802219120794 +/- 2.984919419648588E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.543896819691
Vee = 238.922823780262
Vecp = 0.000000000000000E+000
T = 225.465708889996
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1613 -225.81138256
-0.1773 -225.81870386
-0.2048 -225.81462981
-0.2427 -225.81360063
-0.2889 -225.81553680
-0.3439 -225.81698632
-0.4038 -225.81832136
=========== ===================
* Number of unique beta determinants 540547
* Number of unique alpha determinants 541423
.. >>>>> [ RES MEM : 22.757992 GB ] [ VIRT MEM : 26.205204 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66984.538523 s ] [ CPU TIME: 4744374.363060 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 72
* Memory(Gb) 9.133582085371017
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.6510144365 0.003684 0.143E-02
2 -225.6582785174 0.004908 0.143E-03
3 -225.6585245744 0.005011 0.284E-04
4 -225.6585800876 0.005080 0.454E-05
Update cyclopentadiene and imidazole
2020-11-04 08:56:32 +01:00
5 -225.6585945548 0.005081 0.953E-06
6 -225.6585974352 0.005079 0.159E-06
7 -225.6585980378 0.005083 0.301E-07
8 -225.6585981442 0.005085 0.460E-08
9 -225.6585981629 0.005084 0.818E-09
10 -225.6585981664 0.005084 0.157E-09
11 -225.6585981671 0.005084 0.304E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 27.950634 GB ] [ VIRT MEM : 32.100979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88964.992297 s ] [ CPU TIME: 6198499.026174 s ] <<<<< ..
.. >>>>> [ RES MEM : 22.638165 GB ] [ VIRT MEM : 26.083385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88965.580314 s ] [ CPU TIME: 6198505.539403 s ] <<<<< ..
* Energy of state 1 -225.6585981670698
* S^2 of state 1 0.5084143112969977E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 21.388847 GB ] [ VIRT MEM : 24.512276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89067.928946 s ] [ CPU TIME: 6199935.536635 s ] <<<<< ..
* Number of generators 5242479
.. >>>>> [ RES MEM : 21.388847 GB ] [ VIRT MEM : 24.512276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89067.940691 s ] [ CPU TIME: 6199936.380314 s ] <<<<< ..
* Number of selectors 5242479
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -225.6585981670698
.. >>>>> [ RES MEM : 22.951958 GB ] [ VIRT MEM : 26.078529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89072.391122 s ] [ CPU TIME: 6200101.425675 s ] <<<<< ..
* Number of generators 5242479
.. >>>>> [ RES MEM : 22.951958 GB ] [ VIRT MEM : 26.078529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89072.402245 s ] [ CPU TIME: 6200101.436714 s ] <<<<< ..
* Number of selectors 5242479
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 6600642
* Number of fragmented tasks 40243
* Number of threads for PT2 72
* Memory (Gb) 102.1371812162176
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.8046714916 0.211E-02 1.0366700988 0.0225645283 4497.1646
4 -225.8051181048 0.134E-02 1.0446843846 0.0225767699 5540.7103
5 -225.8059961285 0.138E-02 1.0537337101 0.0226456753 5978.7039
6 -225.8070586815 0.158E-02 1.0599277267 0.0228313028 7365.3319
7 -225.8066506278 0.138E-02 1.0555496672 0.0227869414 7414.3401
8 -225.8072147720 0.141E-02 1.0588870518 0.0228706763 8319.3777
9 -225.8073072433 0.124E-02 1.0582963711 0.0229015267 8888.5223
10 -225.8072170654 0.110E-02 1.0559522574 0.0229117544 9093.3863
11 -225.8079359408 0.124E-02 1.0607355351 0.0230259457 9622.4160
12 -225.8082652032 0.118E-02 1.0621809520 0.0230851759 10393.3110
13 -225.8084311695 0.115E-02 1.0623422525 0.0231283545 10941.5271
14 -225.8084649499 0.107E-02 1.0637155209 0.0231097295 11154.2811
15 -225.8076410486 0.130E-02 1.0576652337 0.0229868901 11904.6469
17 -225.8076971930 0.114E-02 1.0591627357 0.0229685153 12449.6789
18 -225.8078703821 0.109E-02 1.0597529100 0.0230120937 12997.8954
19 -225.8075504386 0.108E-02 1.0574823932 0.0229604632 13458.5070
20 -225.8078378680 0.107E-02 1.0591726631 0.0230092810 15315.0809
24 -225.8075129609 0.940E-03 1.0570816236 0.0229557338 15743.9769
25 -225.8074099695 0.907E-03 1.0563489576 0.0229407658 15816.7899
26 -225.8075109552 0.877E-03 1.0571439888 0.0229536015 15844.2847
27 -225.8079919493 0.973E-03 1.0607343002 0.0230241824 16859.9589
28 -225.8077782446 0.962E-03 1.0591958065 0.0229908668 17460.9180
29 -225.8078750846 0.933E-03 1.0598820374 0.0230018288 17893.8130
30 -225.8076764328 0.923E-03 1.0584812926 0.0229716958 18704.3141
31 -225.8075424618 0.909E-03 1.0582343524 0.0229371585 18994.2591
32 -225.8074619406 0.883E-03 1.0572581264 0.0229357330 19198.6560
33 -225.8072834939 0.874E-03 1.0564202594 0.0229006002 19734.1239
34 -225.8073157617 0.849E-03 1.0568893366 0.0229008011 20706.2530
36 -225.8074431965 0.805E-03 1.0580096311 0.0229115610 21196.9729
37 -225.8073456322 0.789E-03 1.0568319399 0.0229089008 21298.9741
38 -225.8072976176 0.770E-03 1.0558692681 0.0229134797 21353.4768
39 -225.8074191467 0.759E-03 1.0570358307 0.0229245136 21890.0299
40 -225.8075405351 0.750E-03 1.0575711409 0.0229490271 22079.2441
41 -225.8074745198 0.734E-03 1.0571207818 0.0229408042 22831.7770
42 -225.8076252574 0.714E-03 1.0581135617 0.0229669972 23012.8850
43 -225.8076960479 0.701E-03 1.0591587380 0.0229697686 24035.2029
45 -225.8076063339 0.690E-03 1.0578819575 0.0229703817 24184.1592
46 -225.8075699673 0.676E-03 1.0578511236 0.0229591049 24365.6577
47 -225.8076315220 0.680E-03 1.0577764652 0.0229777817 25203.9239
48 -225.8076304910 0.666E-03 1.0581749264 0.0229718394 25415.7165
49 -225.8076220402 0.652E-03 1.0583684707 0.0229660624 25439.4322
50 -225.8077085201 0.645E-03 1.0588811521 0.0229812613 25890.8694
51 -225.8077978461 0.638E-03 1.0593675721 0.0229974553 26217.8480
52 -225.8078543266 0.630E-03 1.0601327319 0.0229998089 26844.0841
53 -225.8078381214 0.618E-03 1.0599066777 0.0230020892 27054.8870
54 -225.8079968091 0.627E-03 1.0612675983 0.0230228133 27577.0352
55 -225.8078860189 0.625E-03 1.0603852727 0.0230078055 27659.5300
56 -225.8078246185 0.617E-03 1.0600375074 0.0229985916 27698.1771
57 -225.8078528335 0.607E-03 1.0604504733 0.0229986861 28694.7349
59 -225.8077125670 0.595E-03 1.0597483264 0.0229710173 29063.5962
62 -225.8074530020 0.605E-03 1.0573711665 0.0229419786 29390.2778
63 -225.8074364236 0.596E-03 1.0572632198 0.0229404647 30176.0030
68 -225.8075787649 0.561E-03 1.0583925334 0.0229568424 30342.3170
69 -225.8076107620 0.554E-03 1.0583641214 0.0229649425 30912.4837
71 -225.8075431431 0.542E-03 1.0579669087 0.0229534348 31413.4590
72 -225.8075268992 0.535E-03 1.0578624676 0.0229513158 32150.0800
75 -225.8075533269 0.515E-03 1.0578423650 0.0229578478 34579.6801
84 -225.8076303627 0.466E-03 1.0582476104 0.0229698009 35098.9130
86 -225.8077179685 0.453E-03 1.0586581009 0.0229882943 35150.7030
87 -225.8077378522 0.448E-03 1.0589656699 0.0229885217 35621.2461
88 -225.8078100099 0.449E-03 1.0594087320 0.0230007607 36420.6990
91 -225.8077291373 0.451E-03 1.0584779338 0.0229946259 36510.1990
92 -225.8077196839 0.446E-03 1.0584790775 0.0229916186 36714.7030
93 -225.8076923319 0.442E-03 1.0583940037 0.0229852520 36725.8200
94 -225.8076783257 0.438E-03 1.0583067090 0.0229824316 37498.1532
96 -225.8077147893 0.439E-03 1.0590098996 0.0229819440 38124.3470
99 -225.8076285875 0.423E-03 1.0583726662 0.0229699789 38180.5654
100 -225.8075738652 0.423E-03 1.0581057813 0.0229605057 38374.1590
101 -225.8075259730 0.421E-03 1.0577031223 0.0229545122 38735.3998
103 -225.8075022304 0.416E-03 1.0575017659 0.0229508701 39354.5401
104 -225.8075613109 0.416E-03 1.0579736123 0.0229590622 39578.1760
105 -225.8075856521 0.413E-03 1.0581714735 0.0229621923 39744.2692
106 -225.8076087839 0.410E-03 1.0582462866 0.0229674553 41401.7291
114 -225.8075721190 0.398E-03 1.0581562222 0.0229577856 41452.4480
115 -225.8075101432 0.399E-03 1.0576520298 0.0229499026 41842.3741
116 -225.8074448801 0.401E-03 1.0571698838 0.0229405320 42740.1312
119 -225.8073473485 0.396E-03 1.0565109178 0.0229268496 43543.2290
124 -225.8072078961 0.383E-03 1.0556690465 0.0229034227 44058.5300
125 -225.8071950008 0.380E-03 1.0556651846 0.0229004461 44467.7360
126 -225.8072135957 0.377E-03 1.0557751696 0.0229036250 44987.3793
129 -225.8072372582 0.369E-03 1.0557909080 0.0229096169 45028.1852
131 -225.8072471978 0.364E-03 1.0557782796 0.0229120378 45639.6160
132 -225.8072277847 0.360E-03 1.0556589253 0.0229087999 46340.0510
137 -225.8072543738 0.352E-03 1.0560403649 0.0229092305 46636.2560
138 -225.8072779545 0.350E-03 1.0561943570 0.0229129519 46761.2251
139 -225.8072782396 0.348E-03 1.0562180918 0.0229124051 47468.5060
140 -225.8072294550 0.349E-03 1.0558488160 0.0229057152 47849.8504
143 -225.8072315183 0.342E-03 1.0557296681 0.0229093413 48015.3643
144 -225.8072439385 0.340E-03 1.0558826412 0.0229099807 48506.6911
147 -225.8072300020 0.331E-03 1.0557651986 0.0229067944 48848.2519
148 -225.8072310577 0.329E-03 1.0558367713 0.0229055490 49187.5211
150 -225.8071894245 0.327E-03 1.0555013496 0.0228999370 49849.5920
152 -225.8071849509 0.323E-03 1.0553456549 0.0229014736 50162.3483
154 -225.8071468991 0.320E-03 1.0550479501 0.0228964963 50567.2729
155 -225.8071309189 0.317E-03 1.0549956297 0.0228935653 50904.1109
157 -225.8070734526 0.317E-03 1.0545413506 0.0228854035 51009.6282
158 -225.8070785432 0.315E-03 1.0545703612 0.0228861440 51589.2719
159 -225.8070782833 0.313E-03 1.0546548996 0.0228847714 51631.6620
160 -225.8070620955 0.312E-03 1.0545917968 0.0228813334 51709.4021
161 -225.8071242536 0.316E-03 1.0550313834 0.0228905412 51831.9101
162 -225.8071274877 0.314E-03 1.0550430877 0.0228912022 51901.4371
163 -225.8071104009 0.312E-03 1.0548759106 0.0228894234 52626.7369
165 -225.8070947729 0.309E-03 1.0547074294 0.0228880615 52789.4849
166 -225.8071115862 0.308E-03 1.0548632459 0.0228899591 52963.9949
168 -225.8071039650 0.304E-03 1.0548268164 0.0228884619 55169.4539
175 -225.8071485934 0.296E-03 1.0553968346 0.0228892876 55244.0176
176 -225.8071392774 0.294E-03 1.0553879870 0.0228870685 55265.5844
178 -225.8070944131 0.293E-03 1.0550105789 0.0228806113 55454.2073
179 -225.8071031742 0.291E-03 1.0551123769 0.0228811820 55903.6785
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 21.454071 GB ] [ VIRT MEM : 24.564098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145000.337915 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 5242479
.. >>>>> [ RES MEM : 21.454071 GB ] [ VIRT MEM : 24.564098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145000.350654 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 5242479
* 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 0.8402808301067357
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.65859817
# PT2 -0.14850748 0.00028961
# rPT2 -0.14518528 0.00028313
#
# E+PT2 -225.80710565 0.00028961
# E+rPT2 -225.80378344 0.00028313
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 5.084143112969977E-003
E = -225.658598167070
Variance = 1.05504368919577
PT norm = 0.151269718103873
PT2 = -0.148507483601907
rPT2 = -0.145185277480632
E+PT2 = -225.807105650672 +/- 2.896128754154418E-004
E+rPT2 = -225.803783444550 +/- 2.831340526371613E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.541942007789
Vee = 238.903712761354
Vecp = 0.000000000000000E+000
T = 225.475281358301
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1512 -225.84151415
-0.1613 -225.82199369
-0.1773 -225.82155672
-0.2048 -225.81672826
-0.2427 -225.81496444
-0.2889 -225.81620163
-0.3439 -225.81730082
=========== ===================
* Number of unique beta determinants 917789
* Number of unique alpha determinants 880553
.. >>>>> [ RES MEM : 25.010414 GB ] [ VIRT MEM : 29.286320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149770.831454 s ] [ CPU TIME: ************** 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) 17.60234757512808
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.6585981675 0.005084 0.130E-02
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