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benzene and furan
2020-10-26 21:58:41 +01:00
Date: 24/10/2020 12:19:19
===============
Quantum Package
===============
Git Commit: Fixed NaN bug in DIIS
Git Date : Wed Sep 2 18:48:45 2020 +0200
Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
EZFIO Dir : furan
Task server running : tcp://172.28.1.65:41279
* mo_num 206
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.028923 s ] [ CPU TIME: 4.719240 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046764 s ] [ CPU TIME: 5.788562 s ] <<<<< ..
* N_int 4
MO map initialized: 227303181
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.020977 GB ] [ VIRT MEM : 4.927048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.063111 s ] [ CPU TIME: 6.817085 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020977 GB ] [ VIRT MEM : 4.927048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.085717 s ] [ CPU TIME: 8.305504 s ] <<<<< ..
AO map initialized : 384490315
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.024235 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.099092 s ] [ CPU TIME: 9.129774 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024284 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.103070 s ] [ CPU TIME: 9.388326 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.024330 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.109921 s ] [ CPU TIME: 9.765357 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.024418 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.115548 s ] [ CPU TIME: 10.061256 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.024651 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.119953 s ] [ CPU TIME: 10.347351 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.024651 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.121228 s ] [ CPU TIME: 10.433337 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.026119 GB ] [ VIRT MEM : 5.134129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.247511 s ] [ CPU TIME: 17.638408 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.026268 GB ] [ VIRT MEM : 5.134129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.250986 s ] [ CPU TIME: 17.868413 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.026295 GB ] [ VIRT MEM : 5.134129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.255833 s ] [ CPU TIME: 18.188545 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.026306 GB ] [ VIRT MEM : 5.134129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.259375 s ] [ CPU TIME: 18.424537 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.092041 -0.317778
C 6.000000 0.000000 -1.092041 -0.317778
C 6.000000 0.000000 0.716234 0.986050
C 6.000000 0.000000 -0.716234 0.986050
O 8.000000 0.000000 0.000000 -1.132150
H 1.000000 0.000000 2.044409 -0.813693
H 1.000000 0.000000 -2.044409 -0.813693
H 1.000000 0.000000 1.371462 1.837134
H 1.000000 0.000000 -1.371462 1.837134
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 2246.25938415527 MB
Number of AO integrals : 188930778
cpu time : 2348.59800900000 s
wall time : 38.4122419357300 s ( x 61.1419144170130 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.975266 GB ] [ VIRT MEM : 7.508274 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.634683 s ] [ CPU TIME: 2360.489261 s ] <<<<< ..
Buffers : 364.4832 MB / core
3.404255 % in 15.6320729255676 s 1071.49807739258 MB
33.19149 % in 28.3710308074951 s 2198.22466659546 MB
63.82979 % in 40.4975228309631 s 2310.23133087158 MB
79.57447 % in 50.1429119110107 s 2299.00912094116 MB
98.72340 % in 59.5839078426361 s 2308.92603683472 MB
Molecular integrals provided:
Size of MO map 2306.99236679077 MB
Number of MO integrals: 120009840
cpu time : 4346.74697600000 s
wall time : 68.4569759368896 s ( x 63.4960413677528 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 5.041336 GB ] [ VIRT MEM : 10.614166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.005035 s ] [ CPU TIME: 6706.744621 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 5.041336 GB ] [ VIRT MEM : 10.614166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.020709 s ] [ CPU TIME: 6707.808294 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 5.042080 GB ] [ VIRT MEM : 10.614166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.044905 s ] [ CPU TIME: 6709.450353 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 5.042080 GB ] [ VIRT MEM : 10.614166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.045723 s ] [ CPU TIME: 6709.506354 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 5.047867 GB ] [ VIRT MEM : 10.620136 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.062163 s ] [ CPU TIME: 6710.628489 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.048176 GB ] [ VIRT MEM : 10.620136 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.091773 s ] [ CPU TIME: 6712.622193 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 5.048176 GB ] [ VIRT MEM : 10.620136 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.092569 s ] [ CPU TIME: 6712.677679 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.048176 GB ] [ VIRT MEM : 10.626106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.093666 s ] [ CPU TIME: 6712.754010 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.086823 GB ] [ VIRT MEM : 10.673027 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.099429 s ] [ CPU TIME: 6713.141282 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.086823 GB ] [ VIRT MEM : 10.673027 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.100304 s ] [ CPU TIME: 6713.202256 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.086823 GB ] [ VIRT MEM : 10.673027 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.109453 s ] [ CPU TIME: 6713.832665 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 5.086823 GB ] [ VIRT MEM : 10.673027 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.110249 s ] [ CPU TIME: 6713.887683 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 7.090733 GB ] [ VIRT MEM : 12.678894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.821676 s ] [ CPU TIME: 6784.821563 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 7.090733 GB ] [ VIRT MEM : 12.678894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.846321 s ] [ CPU TIME: 6784.822569 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 7.094753 GB ] [ VIRT MEM : 12.745113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.956792 s ] [ CPU TIME: 6791.467405 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 7.094753 GB ] [ VIRT MEM : 12.745113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.958127 s ] [ CPU TIME: 6791.560043 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 7.096718 GB ] [ VIRT MEM : 12.749023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.976836 s ] [ CPU TIME: 6792.814297 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 7.096718 GB ] [ VIRT MEM : 12.749023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.984962 s ] [ CPU TIME: 6793.373996 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 7.096718 GB ] [ VIRT MEM : 12.749023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.036209 s ] [ CPU TIME: 6796.979191 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 7.096718 GB ] [ VIRT MEM : 12.749023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.037036 s ] [ CPU TIME: 6797.037697 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.096718 GB ] [ VIRT MEM : 12.749023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.049083 s ] [ CPU TIME: 6797.878773 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 7.096718 GB ] [ VIRT MEM : 12.749023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.058702 s ] [ CPU TIME: 6798.550225 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.096718 GB ] [ VIRT MEM : 12.749023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.059068 s ] [ CPU TIME: 6798.576024 s ] <<<<< ..
* Nuclear repulsion energy 161.1082297787890
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 7.096718 GB ] [ VIRT MEM : 12.749023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.060385 s ] [ CPU TIME: 6798.667483 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 7.104877 GB ] [ VIRT MEM : 12.754993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.071030 s ] [ CPU TIME: 6799.416239 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 7.104877 GB ] [ VIRT MEM : 12.754993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.071860 s ] [ CPU TIME: 6799.474931 s ] <<<<< ..
* Target maximum memory (GB) 170
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 7.104877 GB ] [ VIRT MEM : 12.754993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.080318 s ] [ CPU TIME: 6800.066056 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 7.105469 GB ] [ VIRT MEM : 12.754993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.097600 s ] [ CPU TIME: 6801.266673 s ] <<<<< ..
* Energy of state 1 -228.7070364825905
* 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 : 7.105553 GB ] [ VIRT MEM : 12.767193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.139875 s ] [ CPU TIME: 6804.223021 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 7.105553 GB ] [ VIRT MEM : 12.767193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.140766 s ] [ CPU TIME: 6804.285948 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 7.105553 GB ] [ VIRT MEM : 12.773163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.142322 s ] [ CPU TIME: 6804.395827 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.105553 GB ] [ VIRT MEM : 12.773163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.142749 s ] [ CPU TIME: 6804.426418 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 7.105553 GB ] [ VIRT MEM : 12.773163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.143133 s ] [ CPU TIME: 6804.453608 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7070364825905
* 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 : 7.107948 GB ] [ VIRT MEM : 12.789856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.194058 s ] [ CPU TIME: 6807.344623 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 7.108204 GB ] [ VIRT MEM : 12.789856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.194912 s ] [ CPU TIME: 6826.295029 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.108620 GB ] [ VIRT MEM : 12.789856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.201156 s ] [ CPU TIME: 6826.712630 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.108627 GB ] [ VIRT MEM : 12.789864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.241344 s ] [ CPU TIME: 6829.475661 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6305991711082927E-12
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.70703648
# PT2 -1.03305330 0.00000000
# rPT2 -0.72113535 0.00000000
#
# E+PT2 -229.74008978 0.00000000
# E+rPT2 -229.42817183 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.707036482590
Variance = 3.90669578297018
PT norm = 0.657675698093422
PT2 = -1.03305329743329
rPT2 = -0.721135345114629
E+PT2 = -229.740089780024 +/- 0.000000000000000E+000
E+rPT2 = -229.428171827705 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 7.108627 GB ] [ VIRT MEM : 12.789864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.243460 s ] [ CPU TIME: 6829.623361 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 = 161.108229778789
Ven = -857.685150277611
Vee = 239.518551258939
Vecp = 0.000000000000000E+000
T = 228.351332757292
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 7.129810 GB ] [ VIRT MEM : 12.813324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.269780 s ] [ CPU TIME: 6831.437738 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 7.129810 GB ] [ VIRT MEM : 12.813324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.272957 s ] [ CPU TIME: 6831.649886 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 7.129810 GB ] [ VIRT MEM : 12.813324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.276422 s ] [ CPU TIME: 6831.882827 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 7.130299 GB ] [ VIRT MEM : 12.813324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.302086 s ] [ CPU TIME: 6833.657790 s ] <<<<< ..
* Energy of state 1 -228.7244676808959
* S^2 of state 1 0.1180521007280717E-01
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.130463 GB ] [ VIRT MEM : 12.813324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.353825 s ] [ CPU TIME: 6837.270998 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 7.130463 GB ] [ VIRT MEM : 12.813324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.354219 s ] [ CPU TIME: 6837.299011 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7244676808959
.. >>>>> [ RES MEM : 7.137005 GB ] [ VIRT MEM : 12.819294 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.362625 s ] [ CPU TIME: 6837.894060 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 7.137005 GB ] [ VIRT MEM : 12.819294 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.363009 s ] [ CPU TIME: 6837.921619 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 -229.6499353107 0.809E-01 3.8450269117 0.3281644443 3.5074
4 -229.7159746462 0.00 3.8744326237 0.3805095218 3.5075
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.143093 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.898336 s ] [ CPU TIME: 6869.794708 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 7.143093 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.898725 s ] [ CPU TIME: 6869.822217 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 0.2369498301366278E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.72446768
# PT2 -0.99150697 0.00000000
# rPT2 -0.71821813 0.00000000
#
# E+PT2 -229.71597465 0.00000000
# E+rPT2 -229.44268581 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 1.180521007280717E-002
E = -228.724467680896
Variance = 3.87443262366835
PT norm = 0.616854538608704
PT2 = -0.991506965314490
rPT2 = -0.718218128637134
E+PT2 = -229.715974646210 +/- 0.000000000000000E+000
E+rPT2 = -229.442685809533 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.616985682435
Vee = 239.429582013319
Vecp = 0.000000000000000E+000
T = 228.354706209432
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7211 -233.01602531
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 7.143288 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.945807 s ] [ CPU TIME: 6873.059398 s ] <<<<< ..
* Energy of state 1 -228.7336922706332
* S^2 of state 1 0.1522783726258062E-01
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 7
* Number of unique alpha determinants 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.143459 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.996905 s ] [ CPU TIME: 6876.571107 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 7.143459 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.997307 s ] [ CPU TIME: 6876.599337 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7336922706332
.. >>>>> [ RES MEM : 7.143459 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.001083 s ] [ CPU TIME: 6876.862503 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 7.143459 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.001436 s ] [ CPU TIME: 6876.887350 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 -229.6322239881 0.909E-01 3.7824994040 0.3083512839 4.0878
9 -229.7050167417 0.00 3.8579496697 0.3586672560 4.0879
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.144039 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.106870 s ] [ CPU TIME: 6926.822909 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 7.144039 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.107272 s ] [ CPU TIME: 6926.850710 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 0.3594528953234852E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.73369227
# PT2 -0.97132447 0.00000000
# rPT2 -0.71490975 0.00000000
#
# E+PT2 -229.70501674 0.00000000
# E+rPT2 -229.44860202 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 1.522783726258062E-002
E = -228.733692270633
Variance = 3.85794966966846
PT norm = 0.598888350222650
PT2 = -0.971324471028994
rPT2 = -0.714909751976701
E+PT2 = -229.705016741662 +/- 0.000000000000000E+000
E+rPT2 = -229.448602022610 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.623631016495
Vee = 239.414873355859
Vecp = 0.000000000000000E+000
T = 228.366835611213
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7182 -230.72704123
-0.7211 -231.77249037
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 7.144077 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.155747 s ] [ CPU TIME: 6930.092354 s ] <<<<< ..
* Energy of state 1 -228.7421767359700
* S^2 of state 1 0.1610624444045649E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 13
* Number of unique alpha determinants 12
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.144176 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.207647 s ] [ CPU TIME: 6933.551027 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 7.144176 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.208037 s ] [ CPU TIME: 6933.577847 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7421767359700
.. >>>>> [ RES MEM : 7.144176 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.211841 s ] [ CPU TIME: 6933.835127 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 7.144176 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.212234 s ] [ CPU TIME: 6933.861656 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 -229.5745666662 0.148 3.8387976663 0.2663128889 4.2225
19 -229.6958826627 0.00 3.8392794242 0.3432271198 4.2228
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.144203 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.456774 s ] [ CPU TIME: 7021.909699 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 7.144203 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.457164 s ] [ CPU TIME: 7021.936005 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 0.4715855588488442E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.74217674
# PT2 -0.95370593 0.00000000
# rPT2 -0.71001092 0.00000000
#
# E+PT2 -229.69588266 0.00000000
# E+rPT2 -229.45218766 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.610624444045649E-002
E = -228.742176735970
Variance = 3.83927942424907
PT norm = 0.585855886511751
PT2 = -0.953705926701083
rPT2 = -0.710010922703193
E+PT2 = -229.695882662671 +/- 0.000000000000000E+000
E+rPT2 = -229.452187658673 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.646149057516
Vee = 239.415469344605
Vecp = 0.000000000000000E+000
T = 228.380273198151
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7149 -229.97187116
-0.7182 -230.25172731
-0.7211 -230.88859037
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 7.145359 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.505933 s ] [ CPU TIME: 7025.104415 s ] <<<<< ..
* Energy of state 1 -228.7510378325074
* S^2 of state 1 0.1597195583031197E-01
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 19
* Number of unique alpha determinants 18
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.145451 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.558649 s ] [ CPU TIME: 7028.599530 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 7.145451 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.559039 s ] [ CPU TIME: 7028.626439 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7510378325074
.. >>>>> [ RES MEM : 7.145451 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.563092 s ] [ CPU TIME: 7028.900697 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 7.145451 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.563486 s ] [ CPU TIME: 7028.927439 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 -229.5939480981 0.117 3.8483126598 0.2666164142 5.3080
39 -229.6869118707 0.00 3.8178988790 0.3296541676 5.3086
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.145996 GB ] [ VIRT MEM : 12.824684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 136.893940 s ] [ CPU TIME: 7207.625088 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 7.145996 GB ] [ VIRT MEM : 12.824684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 136.894288 s ] [ CPU TIME: 7207.646202 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 0.5883720712861987E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.75103783
# PT2 -0.93587404 0.00000000
# rPT2 -0.70384771 0.00000000
#
# E+PT2 -229.68691187 0.00000000
# E+rPT2 -229.45488554 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.597195583031197E-002
E = -228.751037832507
Variance = 3.81789887898170
PT norm = 0.574155177242961
PT2 = -0.935874038170162
rPT2 = -0.703847707927801
E+PT2 = -229.686911870678 +/- 0.000000000000000E+000
E+rPT2 = -229.454885540435 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.675023602744
Vee = 239.417145163561
Vecp = 0.000000000000000E+000
T = 228.398610827887
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7100 -229.76298739
-0.7149 -229.85104843
-0.7182 -230.02087089
-0.7211 -230.41429862
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 7.146893 GB ] [ VIRT MEM : 12.826595 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 136.974380 s ] [ CPU TIME: 7212.549199 s ] <<<<< ..
* Energy of state 1 -228.7613121638691
* S^2 of state 1 0.1377043890565237E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 32
* Number of unique alpha determinants 32
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.147156 GB ] [ VIRT MEM : 12.826763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.026037 s ] [ CPU TIME: 7215.752718 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 7.147156 GB ] [ VIRT MEM : 12.826763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.026402 s ] [ CPU TIME: 7215.776112 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7613121638691
.. >>>>> [ RES MEM : 7.147156 GB ] [ VIRT MEM : 12.826763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.030154 s ] [ CPU TIME: 7216.015191 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 7.147156 GB ] [ VIRT MEM : 12.826763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.030505 s ] [ CPU TIME: 7216.037727 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 -229.4725508644 0.247 3.8290210642 0.2230514580 7.0393
74 -229.6589336699 0.117E-01 3.7670836477 0.3072816111 8.5841
78 -229.6779046951 0.00 3.7874226573 0.3166143134 8.7221
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.155548 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145.777250 s ] [ CPU TIME: 7658.944719 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 7.155548 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145.777646 s ] [ CPU TIME: 7658.971411 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 0.7232422015851363E-01
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.76131216
# PT2 -0.91659253 0.00000000
# rPT2 -0.69617391 0.00000000
#
# E+PT2 -229.67790470 0.00000000
# E+rPT2 -229.45748607 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.377043890565237E-002
E = -228.761312163869
Variance = 3.78742265728789
PT norm = 0.562684914845804
PT2 = -0.916592531269531
rPT2 = -0.696173907532571
E+PT2 = -229.677904695139 +/- 0.000000000000000E+000
E+rPT2 = -229.457486071402 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.681230723286
Vee = 239.403066423833
Vecp = 0.000000000000000E+000
T = 228.408622356795
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7038 -229.69340852
-0.7100 -229.72292968
-0.7149 -229.77994194
-0.7182 -229.88939555
-0.7211 -230.14285284
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 7.156025 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145.838239 s ] [ CPU TIME: 7662.956085 s ] <<<<< ..
* Energy of state 1 -228.7744704132440
* S^2 of state 1 0.1489350848287123E-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 : 7.156086 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.082990 s ] [ CPU TIME: 7679.993684 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 7.156086 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.083387 s ] [ CPU TIME: 7680.022126 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7744704132440
.. >>>>> [ RES MEM : 7.156086 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.088882 s ] [ CPU TIME: 7680.410829 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 7.156086 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.089275 s ] [ CPU TIME: 7680.438790 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 -229.4663948259 0.241 3.7756695910 0.2118158100 8.2139
68 -229.6491202466 0.121E-01 3.7596305912 0.2905172491 9.8059
83 -229.6537469570 0.993E-02 3.7559031731 0.2935625661 11.4531
137 -229.6622343458 0.606E-02 3.7529955570 0.2987461414 12.9006
143 -229.6613991232 0.595E-02 3.7523426858 0.2981432821 13.9902
154 -229.6674623488 0.00 3.7533929983 0.3007898588 14.4402
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.156883 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.553336 s ] [ CPU TIME: 8554.173494 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 7.156883 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.553723 s ] [ CPU TIME: 8554.197800 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 0.8944278631580233E-01
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.77447041
# PT2 -0.89299194 0.00000000
# rPT2 -0.68649977 0.00000000
#
# E+PT2 -229.66746235 0.00000000
# E+rPT2 -229.46097018 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.489350848287123E-002
E = -228.774470413244
Variance = 3.75339299832821
PT norm = 0.548443122697042
PT2 = -0.892991935564170
rPT2 = -0.686499767429650
E+PT2 = -229.667462348808 +/- 0.000000000000000E+000
E+rPT2 = -229.460970180674 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.656104092375
Vee = 239.365148455876
Vecp = 0.000000000000000E+000
T = 228.408255444466
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6962 -229.70821078
-0.7038 -229.70200289
-0.7100 -229.71418819
-0.7149 -229.74803903
-0.7182 -229.81852385
-0.7211 -229.98493550
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 7.166759 GB ] [ VIRT MEM : 12.836514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.659605 s ] [ CPU TIME: 8561.338780 s ] <<<<< ..
* Energy of state 1 -228.7918845094006
* S^2 of state 1 0.1842439842378688E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 118
* Number of unique alpha determinants 118
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.166767 GB ] [ VIRT MEM : 12.836514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.720428 s ] [ CPU TIME: 8565.374595 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 7.166767 GB ] [ VIRT MEM : 12.836514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.720817 s ] [ CPU TIME: 8565.403123 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7918845094006
.. >>>>> [ RES MEM : 7.166767 GB ] [ VIRT MEM : 12.836514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.724797 s ] [ CPU TIME: 8565.688302 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 7.166767 GB ] [ VIRT MEM : 12.836514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.725180 s ] [ CPU TIME: 8565.716188 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 -229.4531677481 0.241 3.5960716382 0.1983905079 11.2188
87 -229.6433195233 0.982E-02 3.6896536496 0.2766171194 12.5252
119 -229.6482977591 0.720E-02 3.6884185736 0.2797879907 13.5861
138 -229.6509800480 0.628E-02 3.6932580631 0.2810017405 15.3208
152 -229.6515135472 0.572E-02 3.6932994511 0.2811939360 16.6428
165 -229.6523265428 0.527E-02 3.6926503382 0.2817623796 17.6728
200 -229.6547441275 0.445E-02 3.7027333963 0.2823094985 18.7988
210 -229.6535071326 0.437E-02 3.7029031972 0.2814140763 20.0140
214 -229.6536627439 0.429E-02 3.7025696927 0.2815448187 21.1439
227 -229.6535316389 0.419E-02 3.7041222702 0.2812802595 22.2140
262 -229.6547222648 0.363E-02 3.7058750502 0.2818892416 23.2178
280 -229.6542811631 0.353E-02 3.7054424770 0.2815918759 24.3804
290 -229.6543616228 0.341E-02 3.7063379219 0.2815374917 25.5684
309 -229.6529171611 0.354E-02 3.7058958602 0.2806935980 26.8297
313 -229.6555900530 0.00 3.7075652881 0.2820530511 26.8298
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.166996 GB ] [ VIRT MEM : 12.836742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.577224 s ] [ CPU TIME: 10326.972855 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 7.166996 GB ] [ VIRT MEM : 12.836742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.577611 s ] [ CPU TIME: 10326.997105 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 0.1118574040419723
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.79188451
# PT2 -0.86370554 0.00000000
# rPT2 -0.67368939 0.00000000
#
# E+PT2 -229.65559005 0.00000000
# E+rPT2 -229.46557390 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.842439842378688E-002
E = -228.791884509401
Variance = 3.70756528808528
PT norm = 0.531086670024579
PT2 = -0.863705543629518
rPT2 = -0.673689394446991
E+PT2 = -229.655590053030 +/- 0.000000000000000E+000
E+rPT2 = -229.465573903848 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.635128245772
Vee = 239.321315811007
Vecp = 0.000000000000000E+000
T = 228.413698146576
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6865 -229.70768079
-0.6962 -229.70789400
-0.7038 -229.70497279
-0.7100 -229.71088936
-0.7149 -229.73117241
-0.7182 -229.77652559
-0.7211 -229.88608541
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 7.177399 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.822104 s ] [ CPU TIME: 10343.758422 s ] <<<<< ..
* Energy of state 1 -228.8146768691631
* S^2 of state 1 0.2166067430721175E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 226
* Number of unique alpha determinants 227
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.177399 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.893099 s ] [ CPU TIME: 10348.120002 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 7.177399 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.893491 s ] [ CPU TIME: 10348.147972 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8146768691631
.. >>>>> [ RES MEM : 7.177399 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.898733 s ] [ CPU TIME: 10348.518723 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 7.177399 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.899113 s ] [ CPU TIME: 10348.545972 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 -229.4325594244 0.247 3.6370136758 0.1810825932 18.2270
171 -229.6411522217 0.539E-02 3.6372407454 0.2610261083 19.4266
189 -229.6417893321 0.488E-02 3.6374681404 0.2612877352 20.5685
201 -229.6413937729 0.488E-02 3.6372946122 0.2609168991 21.8770
212 -229.6425922667 0.470E-02 3.6451403357 0.2608984709 23.0832
239 -229.6427339782 0.443E-02 3.6436739837 0.2610641008 24.4711
256 -229.6437422927 0.420E-02 3.6445456272 0.2615915170 25.4841
266 -229.6432649185 0.409E-02 3.6438277029 0.2613273681 26.9520
292 -229.6428145788 0.380E-02 3.6447945435 0.2609009377 28.3860
300 -229.6408002748 0.415E-02 3.6458219842 0.2597721202 29.4820
318 -229.6411360686 0.392E-02 3.6433680930 0.2601595680 31.1807
341 -229.6421527750 0.370E-02 3.6445714821 0.2606149978 32.4560
364 -229.6417850495 0.349E-02 3.6450204172 0.2603441700 34.0293
383 -229.6420838242 0.357E-02 3.6474148544 0.2603068612 35.0932
384 -229.6420959304 0.356E-02 3.6472978102 0.2603232940 36.9790
430 -229.6440395338 0.329E-02 3.6531252937 0.2610109100 38.8420
445 -229.6441303123 0.318E-02 3.6514178087 0.2611998803 39.8825
470 -229.6442948700 0.306E-02 3.6518554218 0.2612696278 41.0790
491 -229.6447135590 0.295E-02 3.6513389444 0.2615391810 42.4240
502 -229.6447578016 0.288E-02 3.6502681089 0.2616504486 43.5298
516 -229.6452230608 0.283E-02 3.6508252297 0.2618824887 44.5563
528 -229.6444897317 0.287E-02 3.6496626779 0.2615011403 45.5870
551 -229.6447393408 0.287E-02 3.6517043262 0.2614926744 46.5872
562 -229.6447783554 0.282E-02 3.6507406631 0.2615929732 47.6318
564 -229.6447852855 0.281E-02 3.6505694902 0.2616107890 49.2965
604 -229.6442670792 0.265E-02 3.6485210831 0.2614023944 50.3715
627 -229.6444743115 0.256E-02 3.6479060590 0.2615653933 51.3943
630 -229.6434451971 0.00 3.6397641913 0.2613046216 51.4849
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.178169 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 239.432488 s ] [ CPU TIME: 13906.110490 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 7.178169 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 239.432878 s ] [ CPU TIME: 13906.134060 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 0.1407592531852924
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.81467687
# PT2 -0.82876833 0.00000000
# rPT2 -0.65707230 0.00000000
#
# E+PT2 -229.64344520 0.00000000
# E+rPT2 -229.47174917 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.166067430721175E-002
E = -228.814676869163
Variance = 3.63976419130993
PT norm = 0.511179637358023
PT2 = -0.828768327938800
rPT2 = -0.657072299358559
E+PT2 = -229.643445197102 +/- 0.000000000000000E+000
E+rPT2 = -229.471749168522 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.528855072292
Vee = 239.218102864091
Vecp = 0.000000000000000E+000
T = 228.387845560250
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6737 -229.71593116
-0.6865 -229.71257227
-0.6962 -229.71125753
-0.7038 -229.70894512
-0.7100 -229.71164173
-0.7149 -229.72375036
-0.7182 -229.75290605
=========== ===================
* Number of unique alpha determinants 382
* Number of unique beta determinants 380
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 7.178574 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 239.528253 s ] [ CPU TIME: 13911.896877 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 7.178574 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 239.529384 s ] [ CPU TIME: 13911.967304 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 7.178574 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 239.530687 s ] [ CPU TIME: 13912.047849 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 7.178574 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 239.531445 s ] [ CPU TIME: 13912.094637 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.178791 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 239.531809 s ] [ CPU TIME: 13912.117524 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) 0.3361519426107407E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.8146924007 0.021610 0.161E-01
2 -228.8440666892 0.027317 0.867E-03
3 -228.8443010615 0.026769 0.689E-04
4 -228.8443398111 0.027206 0.246E-05
5 -228.8443418314 0.027207 0.897E-07
6 -228.8443419307 0.027195 0.227E-08
7 -228.8443419336 0.027194 0.703E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.176064 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 239.827187 s ] [ CPU TIME: 13931.670002 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.176064 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 239.827577 s ] [ CPU TIME: 13931.697707 s ] <<<<< ..
* Energy of state 1 -228.8443419335617
* S^2 of state 1 0.2719411330906853E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.176212 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 239.919414 s ] [ CPU TIME: 13936.758531 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 7.176212 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 239.919806 s ] [ CPU TIME: 13936.786390 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 48
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8443419335617
.. >>>>> [ RES MEM : 7.176212 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 239.932411 s ] [ CPU TIME: 13937.662735 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 7.176212 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 239.932795 s ] [ CPU TIME: 13937.689972 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 48
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4772824645042419E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.6298745497 0.482E-03 3.5536168053 0.2368609600 33.9768
7 -229.6296501158 0.157E-03 3.5527355107 0.2367779405 36.1545
8 -229.6295340913 0.196E-03 3.5521944343 0.2367474463 38.3072
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.178410 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 279.907233 s ] [ CPU TIME: 16563.204459 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 7.178410 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 279.907627 s ] [ CPU TIME: 16563.229661 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 48
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1778129812279637
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.84434193
# PT2 -0.78519216 0.00019566
# rPT2 -0.63488480 0.00015821
#
# E+PT2 -229.62953409 0.00019566
# E+rPT2 -229.47922674 0.00015821
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 2.719411330906853E-002
E = -228.844341933562
Variance = 3.55219443432651
PT norm = 0.486567000874336
PT2 = -0.785192157702301
rPT2 = -0.634884802087991
E+PT2 = -229.629534091264 +/- 1.956631968156826E-004
E+rPT2 = -229.479226735650 +/- 1.582078842327492E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.496705147323
Vee = 239.149854461192
Vecp = 0.000000000000000E+000
T = 228.394278973781
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6571 -229.69319380
-0.6737 -229.70218367
-0.6865 -229.70453811
-0.6962 -229.70556698
-0.7038 -229.70521977
-0.7100 -229.70731865
-0.7149 -229.71521386
=========== ===================
* Number of unique alpha determinants 652
* Number of unique beta determinants 652
.. >>>>> [ RES MEM : 7.178486 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 279.972216 s ] [ CPU TIME: 16567.380537 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) 0.6146360188722610E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.8443613537 0.027276 0.186E-01
2 -228.8821333455 0.035948 0.153E-02
3 -228.8825428165 0.035253 0.504E-04
4 -228.8825877663 0.035859 0.116E-05
5 -228.8825890937 0.035878 0.247E-07
6 -228.8825891243 0.035880 0.783E-09
7 -228.8825891253 0.035880 0.169E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.180176 GB ] [ VIRT MEM : 12.840961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 280.016270 s ] [ CPU TIME: 16570.485164 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.180176 GB ] [ VIRT MEM : 12.840961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 280.016672 s ] [ CPU TIME: 16570.514698 s ] <<<<< ..
* Energy of state 1 -228.8825891253462
* S^2 of state 1 0.3588048486572235E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.180767 GB ] [ VIRT MEM : 12.844872 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 280.303697 s ] [ CPU TIME: 16588.177165 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 7.180767 GB ] [ VIRT MEM : 12.844872 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 280.304061 s ] [ CPU TIME: 16588.204682 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 63
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8825891253462
.. >>>>> [ RES MEM : 7.180767 GB ] [ VIRT MEM : 12.844872 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 280.315417 s ] [ CPU TIME: 16589.015800 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 7.180767 GB ] [ VIRT MEM : 12.844872 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 280.315777 s ] [ CPU TIME: 16589.042733 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 63
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7265425920486450E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.6139395447 0.933E-03 3.4376647675 0.2089342521 57.9064
11 -229.6138307559 0.301E-03 3.4374606810 0.2088881939 60.3393
12 -229.6139350174 0.294E-03 3.4380097224 0.2089063822 62.7034
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.221203 GB ] [ VIRT MEM : 12.882832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.056467 s ] [ CPU TIME: 20939.041775 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 7.221203 GB ] [ VIRT MEM : 12.882832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.056860 s ] [ CPU TIME: 20939.066347 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 63
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2249182624835175
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.88258913
# PT2 -0.73134589 0.00029404
# rPT2 -0.60496487 0.00024323
#
# E+PT2 -229.61393502 0.00029404
# E+rPT2 -229.48755400 0.00024323
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 3.588048486572235E-002
E = -228.882589125346
Variance = 3.43800972241319
PT norm = 0.457062777087493
PT2 = -0.731345892075437
rPT2 = -0.604964869773589
E+PT2 = -229.613935017422 +/- 2.940397099954156E-004
E+rPT2 = -229.487553995120 +/- 2.432278581080649E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.443507284043
Vee = 239.054070283624
Vecp = 0.000000000000000E+000
T = 228.398618096283
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6349 -229.65592668
-0.6571 -229.67040538
-0.6737 -229.68089559
-0.6865 -229.68655855
-0.6962 -229.69001637
-0.7038 -229.69181075
-0.7100 -229.69447762
=========== ===================
* Number of unique alpha determinants 1132
* Number of unique beta determinants 1132
.. >>>>> [ RES MEM : 7.221912 GB ] [ VIRT MEM : 12.882832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.129420 s ] [ CPU TIME: 20943.726641 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) 0.1147441938519478E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.8826096300 0.035904 0.206E-01
2 -228.9297233349 0.040725 0.137E-02
3 -228.9301534948 0.039502 0.466E-04
4 -228.9302014206 0.040017 0.109E-05
5 -228.9302028381 0.040065 0.527E-07
6 -228.9302028981 0.040066 0.281E-08
7 -228.9302029013 0.040068 0.109E-09
8 -228.9302029015 0.040068 0.350E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.230545 GB ] [ VIRT MEM : 12.887432 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.224078 s ] [ CPU TIME: 20950.418658 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.229179 GB ] [ VIRT MEM : 12.885132 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.224730 s ] [ CPU TIME: 20950.465454 s ] <<<<< ..
* Energy of state 1 -228.9302029014700
* S^2 of state 1 0.4006824320640677E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.230000 GB ] [ VIRT MEM : 12.889042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.443919 s ] [ CPU TIME: 20960.056917 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 7.230000 GB ] [ VIRT MEM : 12.889042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.444331 s ] [ CPU TIME: 20960.086309 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 78
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.9302029014700
.. >>>>> [ RES MEM : 7.232643 GB ] [ VIRT MEM : 12.889042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.455629 s ] [ CPU TIME: 20960.884613 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 7.232643 GB ] [ VIRT MEM : 12.889042 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.456026 s ] [ CPU TIME: 20960.913107 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 78
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1225058376789093
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.6004865666 0.818E-03 3.2937046606 0.1802555095 113.3398
19 -229.5999911782 0.218E-03 3.2938927006 0.1800684300 118.5234
20 -229.6000027139 0.193E-03 3.2940619672 0.1800660470 120.7584
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.335850 GB ] [ VIRT MEM : 12.984638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 464.257543 s ] [ CPU TIME: 29607.765384 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 7.335850 GB ] [ VIRT MEM : 12.984638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 464.257971 s ] [ CPU TIME: 29607.796368 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 78
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2822170630307124
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.93020290
# PT2 -0.66979981 0.00019259
# rPT2 -0.56759519 0.00016320
#
# E+PT2 -229.60000271 0.00019259
# E+rPT2 -229.49779809 0.00016320
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.006824320640677E-002
E = -228.930202901470
Variance = 3.29406196722473
PT norm = 0.424341898740810
PT2 = -0.669799812444282
rPT2 = -0.567595190228350
E+PT2 = -229.600002713914 +/- 1.925896907794965E-004
E+rPT2 = -229.497798091698 +/- 1.632024675777298E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.450756325153
Vee = 238.975155893695
Vecp = 0.000000000000000E+000
T = 228.437167751199
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6050 -229.65339215
-0.6349 -229.65442689
-0.6571 -229.66181096
-0.6737 -229.66911806
-0.6865 -229.67415788
-0.6962 -229.67771811
-0.7038 -229.68003178
=========== ===================
* Number of unique alpha determinants 1890
* Number of unique beta determinants 1890
.. >>>>> [ RES MEM : 7.337349 GB ] [ VIRT MEM : 12.984638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 464.341815 s ] [ CPU TIME: 29613.679458 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) 0.2131707593798637E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9302179946 0.040073 0.231E-01
2 -228.9880958434 0.044064 0.147E-02
3 -228.9886661238 0.042706 0.540E-04
4 -228.9887260113 0.043166 0.133E-05
5 -228.9887279128 0.043201 0.892E-07
6 -228.9887280039 0.043199 0.259E-08
7 -228.9887280079 0.043200 0.826E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.348358 GB ] [ VIRT MEM : 12.996117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 464.522232 s ] [ CPU TIME: 29626.508087 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.344681 GB ] [ VIRT MEM : 12.989227 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 464.523166 s ] [ CPU TIME: 29626.577150 s ] <<<<< ..
* Energy of state 1 -228.9887280079046
* S^2 of state 1 0.4320034332008447E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.343170 GB ] [ VIRT MEM : 12.986511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 464.907588 s ] [ CPU TIME: 29642.332836 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 7.343170 GB ] [ VIRT MEM : 12.986511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 464.908006 s ] [ CPU TIME: 29642.363428 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 93
* pt2_n_tasks_max 2
* PT2 Energy denominator -228.9887280079046
.. >>>>> [ RES MEM : 7.340740 GB ] [ VIRT MEM : 12.985870 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 464.919756 s ] [ CPU TIME: 29643.206083 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 7.340740 GB ] [ VIRT MEM : 12.985870 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 464.920163 s ] [ CPU TIME: 29643.235670 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 93
* pt2_n_tasks_max 2
* Number of tasks 10663
* Number of fragmented tasks 423
* Number of threads for PT2 72
* Memory (Gb) 0.2222453236579895
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.5877271831 0.346E-03 3.1035268997 0.1496875429 109.2542
11 -229.5882895688 0.650E-03 3.1102003601 0.1497290705 120.6646
12 -229.5883173705 0.592E-03 3.1103743259 0.1497284693 126.1140
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.530361 GB ] [ VIRT MEM : 13.148590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 593.775586 s ] [ CPU TIME: 38879.600100 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 7.530361 GB ] [ VIRT MEM : 13.148590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 593.776004 s ] [ CPU TIME: 38879.630356 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 93
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3507129951209036
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.98872801
# PT2 -0.59958936 0.00059226
# rPT2 -0.52150519 0.00051513
#
# E+PT2 -229.58831737 0.00059226
# E+rPT2 -229.51023320 0.00051513
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.320034332008447E-002
E = -228.988728007905
Variance = 3.11037432589169
PT norm = 0.386947631164073
PT2 = -0.599589362550572
rPT2 = -0.521505188903139
E+PT2 = -229.588317370455 +/- 5.922628782383664E-004
E+rPT2 = -229.510233196808 +/- 5.151328283779632E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.438283821398
Vee = 238.870530311430
Vecp = 0.000000000000000E+000
T = 228.470795723274
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5676 -229.65093555
-0.6050 -229.65193402
-0.6349 -229.65286437
-0.6571 -229.65715048
-0.6737 -229.66204681
-0.6865 -229.66590749
-0.6962 -229.66888959
=========== ===================
* Number of unique alpha determinants 3254
* Number of unique beta determinants 3254
.. >>>>> [ RES MEM : 7.532146 GB ] [ VIRT MEM : 13.148590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 593.903906 s ] [ CPU TIME: 38888.668120 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) 0.4039027914404869E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9887481075 0.043228 0.242E-01
2 -229.0567230661 0.046234 0.144E-02
3 -229.0573868779 0.044660 0.549E-04
4 -229.0574553148 0.045006 0.145E-05
5 -229.0574575714 0.045024 0.102E-06
6 -229.0574576980 0.045020 0.404E-08
7 -229.0574577042 0.045020 0.129E-09
8 -229.0574577044 0.045021 0.346E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.552086 GB ] [ VIRT MEM : 13.171741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 594.421470 s ] [ CPU TIME: 38925.827718 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.543877 GB ] [ VIRT MEM : 13.157871 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 594.423064 s ] [ CPU TIME: 38925.942854 s ] <<<<< ..
* Energy of state 1 -229.0574577044109
* S^2 of state 1 0.4502066220169997E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.536774 GB ] [ VIRT MEM : 13.148590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 594.988497 s ] [ CPU TIME: 38948.323506 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 7.536774 GB ] [ VIRT MEM : 13.148590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 594.988950 s ] [ CPU TIME: 38948.356224 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -229.0574577044109
.. >>>>> [ RES MEM : 7.542015 GB ] [ VIRT MEM : 13.153496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 595.005423 s ] [ CPU TIME: 38949.522499 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 7.542015 GB ] [ VIRT MEM : 13.153496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 595.005864 s ] [ CPU TIME: 38949.554169 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21764
* Number of fragmented tasks 642
* Number of threads for PT2 72
* Memory (Gb) 0.4216868340969085
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.5801315790 0.118E-02 2.8799304205 0.1201953915 155.7210
12 -229.5793854936 0.711E-03 2.8760386916 0.1200116548 174.7319
13 -229.5790718189 0.728E-03 2.8748140324 0.1199389828 176.7356
14 -229.5789858367 0.678E-03 2.8747797171 0.1199092410 194.1948
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.869297 GB ] [ VIRT MEM : 13.428200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 800.642820 s ] [ CPU TIME: 53694.793769 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 7.869297 GB ] [ VIRT MEM : 13.428200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 800.643281 s ] [ CPU TIME: 53694.826670 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 0.4292868336721070
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.05745770
# PT2 -0.52175090 0.00059766
# rPT2 -0.46586569 0.00053364
#
# E+PT2 -229.57920860 0.00059766
# E+rPT2 -229.52332339 0.00053364
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 4.502066220169997E-002
E = -229.057457704411
Variance = 2.87551359795070
PT norm = 0.346352306519697
PT2 = -0.521750895994971
rPT2 = -0.465865685521243
E+PT2 = -229.579208600406 +/- 5.976572586941130E-004
E+rPT2 = -229.523323389932 +/- 5.336416490427330E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.412225981255
Vee = 238.744843774530
Vecp = 0.000000000000000E+000
T = 228.501694723525
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5215 -229.63292666
-0.5676 -229.64022876
-0.6050 -229.64383229
-0.6349 -229.64610015
-0.6571 -229.64965557
-0.6737 -229.65351435
-0.6865 -229.65672898
=========== ===================
* Number of unique alpha determinants 5715
* Number of unique beta determinants 5715
.. >>>>> [ RES MEM : 7.874180 GB ] [ VIRT MEM : 13.428200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 800.908537 s ] [ CPU TIME: 53713.726830 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) 0.7746146619319916E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.0574634671 0.045016 0.236E-01
2 -229.1337760175 0.042885 0.143E-02
3 -229.1345336446 0.041133 0.498E-04
4 -229.1346065423 0.041245 0.145E-05
5 -229.1346091910 0.041225 0.140E-06
6 -229.1346093751 0.041216 0.440E-08
7 -229.1346093828 0.041218 0.141E-09
8 -229.1346093831 0.041219 0.534E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.908154 GB ] [ VIRT MEM : 13.474598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 802.543342 s ] [ CPU TIME: 53831.135077 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.891800 GB ] [ VIRT MEM : 13.446758 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 802.546140 s ] [ CPU TIME: 53831.336344 s ] <<<<< ..
* Energy of state 1 -229.1346093830611
* S^2 of state 1 0.4121878568820496E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.878521 GB ] [ VIRT MEM : 13.428989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 803.442468 s ] [ CPU TIME: 53865.258411 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 7.878521 GB ] [ VIRT MEM : 13.428989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 803.442959 s ] [ CPU TIME: 53865.294320 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -229.1346093830611
.. >>>>> [ RES MEM : 7.887421 GB ] [ VIRT MEM : 13.438778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 803.464936 s ] [ CPU TIME: 53866.871432 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 7.887421 GB ] [ VIRT MEM : 13.438778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 803.465435 s ] [ CPU TIME: 53866.907485 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 57570
* Number of fragmented tasks 13742
* Number of threads for PT2 72
* Memory (Gb) 0.8205694377422332
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.5736509033 0.117E-02 2.5942232657 0.0922427871 188.3943
8 -229.5744877822 0.881E-03 2.5982656228 0.0924378430 250.5658
13 -229.5751438084 0.742E-03 2.6033593316 0.0925766335 252.7338
15 -229.5756685711 0.739E-03 2.6059074808 0.0926852746 257.2402
17 -229.5755271835 0.640E-03 2.6066158030 0.0926251293 264.1146
18 -229.5754286205 0.611E-03 2.6062249661 0.0926004903 290.9941
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.517731 GB ] [ VIRT MEM : 13.979168 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1094.664492 s ] [ CPU TIME: 74753.658514 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 8.517731 GB ] [ VIRT MEM : 13.979168 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1094.664985 s ] [ CPU TIME: 74753.693909 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 0.5145085579155880
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.13460938
# PT2 -0.44081924 0.00061097
# rPT2 -0.40345876 0.00055919
#
# E+PT2 -229.57542862 0.00061097
# E+rPT2 -229.53806814 0.00055919
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 4.121878568820496E-002
E = -229.134609383061
Variance = 2.60622496605096
PT norm = 0.304303286783970
PT2 = -0.440819237439372
rPT2 = -0.403458758561566
E+PT2 = -229.575428620500 +/- 6.109675235539609E-004
E+rPT2 = -229.538068141623 +/- 5.591865727239683E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.513550298063
Vee = 238.675627876508
Vecp = 0.000000000000000E+000
T = 228.595083259706
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4659 -229.63339248
-0.5215 -229.63319694
-0.5676 -229.63674763
-0.6050 -229.63948629
-0.6349 -229.64153948
-0.6571 -229.64428751
-0.6737 -229.64724168
=========== ===================
* Number of unique alpha determinants 10388
* Number of unique beta determinants 10388
.. >>>>> [ RES MEM : 8.529392 GB ] [ VIRT MEM : 13.979168 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1095.510291 s ] [ CPU TIME: 74814.309535 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) 0.1506011076271534
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.1346105003 0.041220 0.219E-01
2 -229.2156091780 0.033736 0.122E-02
3 -229.2163714648 0.032337 0.460E-04
4 -229.2164466060 0.032338 0.125E-05
5 -229.2164489272 0.032310 0.810E-07
6 -229.2164490552 0.032298 0.281E-08
7 -229.2164490608 0.032297 0.113E-09
8 -229.2164490610 0.032296 0.343E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.587399 GB ] [ VIRT MEM : 14.078213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1101.748965 s ] [ CPU TIME: 75262.376488 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.554440 GB ] [ VIRT MEM : 14.022541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1101.753682 s ] [ CPU TIME: 75262.715934 s ] <<<<< ..
* Energy of state 1 -229.2164490610376
* S^2 of state 1 0.3229645953928041E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.524532 GB ] [ VIRT MEM : 13.987297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1103.353078 s ] [ CPU TIME: 75315.391962 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 8.524532 GB ] [ VIRT MEM : 13.987297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1103.353692 s ] [ CPU TIME: 75315.436443 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -229.2164490610376
.. >>>>> [ RES MEM : 8.545830 GB ] [ VIRT MEM : 14.007812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1103.394627 s ] [ CPU TIME: 75318.375663 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 8.545830 GB ] [ VIRT MEM : 14.007812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1103.395217 s ] [ CPU TIME: 75318.418221 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 137760
* Number of fragmented tasks 23753
* Number of threads for PT2 72
* Memory (Gb) 1.618334645032883
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.5757301060 0.152E-02 2.2854350325 0.0687300218 243.4378
5 -229.5761312929 0.162E-02 2.2799406402 0.0689437483 306.0918
8 -229.5748781441 0.810E-03 2.2775854596 0.0685146877 321.6185
9 -229.5747607994 0.722E-03 2.2781526501 0.0684593920 366.9248
15 -229.5751598849 0.388E-03 2.2835132782 0.0684665001 404.9909
18 -229.5748156495 0.453E-03 2.2809013567 0.0684101910 413.8271
19 -229.5748308171 0.429E-03 2.2814064942 0.0684069921 444.7846
22 -229.5748804809 0.415E-03 2.2808836350 0.0684377465 446.6538
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.250484 GB ] [ VIRT MEM : 14.533638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1555.551616 s ] [ CPU TIME: 107746.246850 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 9.250484 GB ] [ VIRT MEM : 14.533638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1555.552196 s ] [ CPU TIME: 107746.288504 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 0.6029371644514927
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.21644906
# PT2 -0.35843142 0.00041494
# rPT2 -0.33547244 0.00038836
#
# E+PT2 -229.57488048 0.00041494
# E+rPT2 -229.55192150 0.00038836
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 3.229645953928041E-002
E = -229.216449061038
Variance = 2.28088363504579
PT norm = 0.261606090290574
PT2 = -0.358431419814029
rPT2 = -0.335472441886163
E+PT2 = -229.574880480852 +/- 4.149406770776200E-004
E+rPT2 = -229.551921502924 +/- 3.883620533304564E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.697735335757
Vee = 238.644374706380
Vecp = 0.000000000000000E+000
T = 228.728681789551
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4035 -229.62027968
-0.4659 -229.62575766
-0.5215 -229.62799099
-0.5676 -229.63113184
-0.6050 -229.63370907
-0.6349 -229.63574334
-0.6571 -229.63808845
=========== ===================
* Number of unique beta determinants 19652
* Number of unique alpha determinants 19652
.. >>>>> [ RES MEM : 9.216206 GB ] [ VIRT MEM : 14.490246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1559.112413 s ] [ CPU TIME: 108001.357516 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) 0.2965501733124256
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2164494612 0.032296 0.185E-01
2 -229.2954551152 0.023323 0.987E-03
3 -229.2961532971 0.022440 0.383E-04
4 -229.2962252553 0.022399 0.909E-06
5 -229.2962272172 0.022372 0.538E-07
6 -229.2962273129 0.022363 0.218E-08
7 -229.2962273175 0.022362 0.911E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 9.350574 GB ] [ VIRT MEM : 14.678490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1582.332265 s ] [ CPU TIME: 109659.825478 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.292019 GB ] [ VIRT MEM : 14.567642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1582.340550 s ] [ CPU TIME: 109660.421318 s ] <<<<< ..
* Energy of state 1 -229.2962273175208
* S^2 of state 1 0.2236196299137863E-01
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.221577 GB ] [ VIRT MEM : 14.493908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1585.447459 s ] [ CPU TIME: 109743.147027 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 9.221577 GB ] [ VIRT MEM : 14.493908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1585.448250 s ] [ CPU TIME: 109743.203615 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -229.2962273175208
.. >>>>> [ RES MEM : 9.229259 GB ] [ VIRT MEM : 14.501499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1585.521928 s ] [ CPU TIME: 109748.495328 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 9.229259 GB ] [ VIRT MEM : 14.501499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1585.522713 s ] [ CPU TIME: 109748.552122 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 304153
* Number of fragmented tasks 38477
* Number of threads for PT2 72
* Memory (Gb) 3.213865059614181
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.5817498256 0.171E-02 1.9575960329 0.0496941997 319.6105
6 -229.5808534592 0.130E-02 1.9622482991 0.0495043369 320.6136
7 -229.5811806742 0.114E-02 1.9607913227 0.0496141536 463.9076
11 -229.5795657955 0.117E-02 1.9432381930 0.0494121322 577.4644
13 -229.5789435298 0.939E-03 1.9378101907 0.0492877691 617.3916
18 -229.5790708229 0.743E-03 1.9379939493 0.0492851483 641.4781
19 -229.5791022689 0.703E-03 1.9388722816 0.0492743209 664.0366
20 -229.5790666215 0.722E-03 1.9375075872 0.0492960819 782.6484
24 -229.5794698199 0.729E-03 1.9405921127 0.0493593476 787.5135
26 -229.5796121054 0.684E-03 1.9419186698 0.0493803461 872.3316
29 -229.5794666509 0.611E-03 1.9420619761 0.0493254299 913.8495
31 -229.5793945674 0.573E-03 1.9426652865 0.0492901027 941.7347
34 -229.5793006689 0.547E-03 1.9409983670 0.0492834272 967.8339
35 -229.5794135440 0.543E-03 1.9417082203 0.0493002031 1083.8196
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.956238 GB ] [ VIRT MEM : 15.864441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2714.141707 s ] [ CPU TIME: 190708.232255 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 10.956238 GB ] [ VIRT MEM : 15.864441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2714.142454 s ] [ CPU TIME: 190708.286238 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 0.6858361182865793
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.29622732
# PT2 -0.28320079 0.00050433
# rPT2 -0.26989316 0.00048063
#
# E+PT2 -229.57942811 0.00050433
# E+rPT2 -229.56612048 0.00048063
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 2.236196299137863E-002
E = -229.296227317521
Variance = 1.94122010448963
PT norm = 0.222051815167703
PT2 = -0.283200788291294
rPT2 = -0.269893163740461
E+PT2 = -229.579428105812 +/- 5.043270262421964E-004
E+rPT2 = -229.566120481261 +/- 4.806286645371920E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.888027075605
Vee = 238.623285700437
Vecp = 0.000000000000000E+000
T = 228.860284278859
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3355 -229.62455673
-0.4035 -229.62265052
-0.4659 -229.62477461
-0.5215 -229.62629186
-0.5676 -229.62851329
-0.6050 -229.63051221
-0.6349 -229.63218952
=========== ===================
* Number of unique beta determinants 38145
* Number of unique alpha determinants 38146
.. >>>>> [ RES MEM : 10.990963 GB ] [ VIRT MEM : 15.899128 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2729.207649 s ] [ CPU TIME: 191788.514188 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) 0.5883113853633404
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2962284474 0.022362 0.138E-01
2 -229.3658711950 0.013028 0.662E-03
3 -229.3664080800 0.012607 0.319E-04
4 -229.3664706485 0.012580 0.801E-06
5 -229.3664724401 0.012565 0.461E-07
6 -229.3664725298 0.012561 0.206E-08
7 -229.3664725342 0.012560 0.958E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.241829 GB ] [ VIRT MEM : 16.273632 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2833.898844 s ] [ CPU TIME: 199267.432160 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.978271 GB ] [ VIRT MEM : 15.905945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2833.955062 s ] [ CPU TIME: 199271.470202 s ] <<<<< ..
* Energy of state 1 -229.3664725342349
* S^2 of state 1 0.1255988999986750E-01
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.912659 GB ] [ VIRT MEM : 15.834633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2839.619104 s ] [ CPU TIME: 199382.504092 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 10.912659 GB ] [ VIRT MEM : 15.834633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2839.620316 s ] [ CPU TIME: 199382.591482 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -229.3664725342349
.. >>>>> [ RES MEM : 10.944347 GB ] [ VIRT MEM : 15.863922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2839.769625 s ] [ CPU TIME: 199393.314287 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 10.944347 GB ] [ VIRT MEM : 15.863922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2839.770797 s ] [ CPU TIME: 199393.398983 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 624644
* Number of fragmented tasks 57014
* Number of threads for PT2 72
* Memory (Gb) 6.404925888776779
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.5863687833 0.962E-03 1.6235233488 0.0352393476 604.1834
5 -229.5870924094 0.105E-02 1.6270228174 0.0353889524 687.3846
8 -229.5858722457 0.727E-03 1.6103926106 0.0352929132 727.4276
9 -229.5855328391 0.728E-03 1.6073168320 0.0352564861 732.8892
11 -229.5847123971 0.902E-03 1.5993516020 0.0351519307 744.3306
12 -229.5845395127 0.840E-03 1.5975831056 0.0351246648 802.9155
13 -229.5845342720 0.771E-03 1.5985895657 0.0350932235 986.9039
14 -229.5847359389 0.742E-03 1.6032199702 0.0351161428 994.9604
15 -229.5852144953 0.741E-03 1.6060889148 0.0352301685 1052.5285
18 -229.5853668117 0.699E-03 1.6063622273 0.0352587308 1169.6604
21 -229.5850229282 0.719E-03 1.6022811234 0.0352195235 1174.0334
22 -229.5850646761 0.686E-03 1.6018986049 0.0352390430 1246.3013
24 -229.5848530501 0.663E-03 1.5998288772 0.0352073050 1285.0994
25 -229.5849119896 0.638E-03 1.6002369385 0.0352230047 1336.2094
27 -229.5844058485 0.692E-03 1.5966569318 0.0351415148 1381.1015
28 -229.5843619799 0.668E-03 1.5961031532 0.0351354794 1483.6964
30 -229.5844291441 0.627E-03 1.5955318687 0.0351692149 1531.8724
32 -229.5841848539 0.638E-03 1.5930116672 0.0351407016 1565.7714
34 -229.5840581204 0.606E-03 1.5920681195 0.0351250237 1701.6534
35 -229.5840406952 0.589E-03 1.5917006025 0.0351275458 1716.9974
37 -229.5842863583 0.585E-03 1.5942868976 0.0351516884 1956.3094
40 -229.5844124685 0.576E-03 1.5949839619 0.0351749247 2009.0714
42 -229.5842880598 0.591E-03 1.5950033314 0.0351482099 2026.7284
44 -229.5845754427 0.643E-03 1.5972450075 0.0351982137 2617.2915
65 -229.5842594601 0.551E-03 1.5933244994 0.0351818905 2690.0504
68 -229.5840807913 0.539E-03 1.5911808813 0.0351701733 2760.7024
74 -229.5840502651 0.487E-03 1.5912467049 0.0351588790 2786.2094
76 -229.5839905172 0.476E-03 1.5907630451 0.0351505644 2848.2451
77 -229.5839957284 0.469E-03 1.5907013623 0.0351528255 2870.6819
79 -229.5840800435 0.462E-03 1.5914015526 0.0351608984 2881.2154
80 -229.5841319821 0.459E-03 1.5920607662 0.0351628875 3047.6364
85 -229.5842979941 0.460E-03 1.5941312645 0.0351732343 3419.2364
103 -229.5840759472 0.403E-03 1.5918902489 0.0351399378 3453.0724
104 -229.5840563983 0.390E-03 1.5918910873 0.0351342145 3470.3707
105 -229.5840726084 0.386E-03 1.5918303925 0.0351395917 3555.6647
109 -229.5840625582 0.376E-03 1.5916436381 0.0351426449 3615.5864
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.148438 GB ] [ VIRT MEM : 19.338089 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6457.314795 s ] [ CPU TIME: 458922.576112 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 15.148438 GB ] [ VIRT MEM : 19.338089 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6457.315960 s ] [ CPU TIME: 458922.659188 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 0.7582947724963015
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.36647253
# PT2 -0.21758105 0.00036881
# rPT2 -0.21019417 0.00035629
#
# E+PT2 -229.58405359 0.00036881
# E+rPT2 -229.57666670 0.00035629
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 1.255988999986750E-002
E = -229.366472534235
Variance = 1.59131432773451
PT norm = 0.187465032594068
PT2 = -0.217581053590439
rPT2 = -0.210194170747426
E+PT2 = -229.584053587825 +/- 3.688133046115050E-004
E+rPT2 = -229.576666704982 +/- 3.562920826247883E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.110741724281
Vee = 238.639176098405
Vecp = 0.000000000000000E+000
T = 228.996863312852
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2699 -229.61379890
-0.3355 -229.61868439
-0.4035 -229.61963759
-0.4659 -229.62165290
-0.5215 -229.62320356
-0.5676 -229.62511289
-0.6050 -229.62684924
=========== ===================
* Number of unique beta determinants 78791
* Number of unique alpha determinants 78799
.. >>>>> [ RES MEM : 15.243458 GB ] [ VIRT MEM : 19.425385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6521.261759 s ] [ CPU TIME: 463453.259983 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) 1.186592906713486
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.3664725427 0.012560 0.866E-02
2 -229.4176834568 0.005355 0.329E-03
3 -229.4179995560 0.005219 0.225E-04
4 -229.4180409051 0.005205 0.612E-06
5 -229.4180422173 0.005202 0.344E-07
6 -229.4180422875 0.005200 0.139E-08
7 -229.4180422910 0.005200 0.619E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 15.699306 GB ] [ VIRT MEM : 20.128510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6977.177672 s ] [ CPU TIME: 495647.139266 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.172047 GB ] [ VIRT MEM : 19.394611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6977.244850 s ] [ CPU TIME: 495651.964424 s ] <<<<< ..
* Energy of state 1 -229.4180422910189
* S^2 of state 1 0.5199790442427864E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.056545 GB ] [ VIRT MEM : 19.274471 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6988.331372 s ] [ CPU TIME: 495836.453523 s ] <<<<< ..
* Number of generators 655360
.. >>>>> [ RES MEM : 15.056545 GB ] [ VIRT MEM : 19.274471 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6988.333278 s ] [ CPU TIME: 495836.590705 s ] <<<<< ..
* Number of selectors 655360
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -229.4180422910189
.. >>>>> [ RES MEM : 15.192730 GB ] [ VIRT MEM : 19.412666 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6988.653223 s ] [ CPU TIME: 495859.568862 s ] <<<<< ..
* Number of generators 655360
.. >>>>> [ RES MEM : 15.192730 GB ] [ VIRT MEM : 19.412666 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6988.655096 s ] [ CPU TIME: 495859.704690 s ] <<<<< ..
* Number of selectors 655360
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 1343148
* Number of fragmented tasks 74550
* Number of threads for PT2 72
* Memory (Gb) 12.78708432316780
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.5911391405 0.352E-02 1.3259599730 0.0267117622 718.3745
4 -229.5904041322 0.250E-02 1.3214365296 0.0265361959 876.0304
5 -229.5893350114 0.223E-02 1.3221963452 0.0262833695 1040.7933
7 -229.5892801670 0.162E-02 1.3155499897 0.0263401651 1106.1475
8 -229.5898283628 0.152E-02 1.3177280899 0.0264447205 1189.7755
9 -229.5905723137 0.154E-02 1.3224141711 0.0266005887 1323.5474
11 -229.5900541327 0.131E-02 1.3109769426 0.0266638658 1695.7464
14 -229.5895984691 0.109E-02 1.3152758361 0.0264958167 2079.6443
17 -229.5896887402 0.102E-02 1.3133560247 0.0265733383 2143.4174
18 -229.5894199022 0.100E-02 1.3104006228 0.0265351699 2322.7305
23 -229.5886458772 0.899E-03 1.3052093390 0.0264062254 2445.3834
24 -229.5885610618 0.865E-03 1.3044765563 0.0263898628 2832.4493
31 -229.5875704708 0.678E-03 1.2950913292 0.0262476811 2835.8124
32 -229.5877860724 0.691E-03 1.2970801974 0.0262640045 3416.1454
42 -229.5881104681 0.614E-03 1.3002986455 0.0262706514 3564.5278
45 -229.5881635027 0.607E-03 1.3010047611 0.0262816663 3675.9794
46 -229.5879797065 0.622E-03 1.2996768934 0.0262547056 3681.1074
47 -229.5880142576 0.609E-03 1.3004474090 0.0262484069 4381.1304
55 -229.5878979663 0.534E-03 1.2978512099 0.0262673995 4525.6825
63 -229.5879434165 0.492E-03 1.2981916010 0.0262834112 4551.7414
67 -229.5878284436 0.479E-03 1.2966840197 0.0262705975 4938.5533
71 -229.5877364412 0.464E-03 1.2954727518 0.0262664450 5248.3512
77 -229.5877157390 0.440E-03 1.2940334310 0.0262755852 5413.7204
84 -229.5878893490 0.452E-03 1.2958560726 0.0262887864 5524.4524
85 -229.5879269573 0.448E-03 1.2964369402 0.0262885960 5560.1854
86 -229.5879476586 0.443E-03 1.2964664346 0.0262924603 5675.7395
89 -229.5881416068 0.444E-03 1.2980913233 0.0263211146 5712.5651
90 -229.5881019030 0.441E-03 1.2975568214 0.0263213039 5889.7753
91 -229.5880560822 0.439E-03 1.2971465121 0.0263150259 6406.0664
104 -229.5881978946 0.416E-03 1.2982242496 0.0263337464 6476.3163
105 -229.5881728082 0.413E-03 1.2979007077 0.0263319100 6562.1264
107 -229.5882151380 0.409E-03 1.2981820491 0.0263381093 6803.9273
114 -229.5880928071 0.387E-03 1.2971901320 0.0263191196 6857.4754
117 -229.5881431960 0.387E-03 1.2976283855 0.0263255955 7060.2554
118 -229.5881964597 0.387E-03 1.2984511322 0.0263283711 7102.4753
120 -229.5881732304 0.377E-03 1.2986205040 0.0263244109 7335.5316
125 -229.5881895938 0.363E-03 1.2988205759 0.0263289679 7388.8287
126 -229.5882205446 0.361E-03 1.2992127605 0.0263301361 7457.0353
127 -229.5882870189 0.365E-03 1.2997241459 0.0263398482 7514.4185
128 -229.5882541141 0.363E-03 1.2993932971 0.0263344083 7524.8183
129 -229.5882312330 0.361E-03 1.2990851780 0.0263332602 7562.6224
131 -229.5882842398 0.359E-03 1.2996019323 0.0263384791 7593.8803
134 -229.5882998691 0.352E-03 1.2997976107 0.0263399376 8237.9405
145 -229.5881906290 0.320E-03 1.2985024329 0.0263368665 8446.8824
146 -229.5882009416 0.318E-03 1.2987909273 0.0263370427 8451.6659
147 -229.5881924655 0.316E-03 1.2988216894 0.0263342059 8728.8115
157 -229.5881938530 0.295E-03 1.2988299329 0.0263294971 8783.8550
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.956898 GB ] [ VIRT MEM : 16.436008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15776.911529 s ] [ CPU TIME: 1126394.164396 s ] <<<<< ..
* Number of generators 655360
.. >>>>> [ RES MEM : 12.956898 GB ] [ VIRT MEM : 16.436008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15776.913351 s ] [ CPU TIME: 1126394.295420 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 0.8109170347359689
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.41804229
# PT2 -0.17015156 0.00029520
# rPT2 -0.16578649 0.00028762
#
# E+PT2 -229.58819385 0.00029520
# E+rPT2 -229.58382878 0.00028762
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 5.199790442427864E-003
E = -229.418042291019
Variance = 1.29882993285374
PT norm = 0.162263665373593
PT2 = -0.170151562006392
rPT2 = -0.165786487173071
E+PT2 = -229.588193853025 +/- 2.951966812080424E-004
E+rPT2 = -229.583828778192 +/- 2.876236939910769E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.261975257877
Vee = 238.646047037620
Vecp = 0.000000000000000E+000
T = 229.089656150449
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2102 -229.61056683
-0.2699 -229.61223791
-0.3355 -229.61570494
-0.4035 -229.61713859
-0.4659 -229.61901006
-0.5215 -229.62050688
-0.5676 -229.62219656
=========== ===================
* Number of unique beta determinants 176162
* Number of unique alpha determinants 176576
.. >>>>> [ RES MEM : 13.271797 GB ] [ VIRT MEM : 16.822514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16054.031494 s ] [ CPU TIME: 1145397.340940 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) 2.449485305696726
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.4180424045 0.005200 0.377E-02
2 -229.4438322589 0.001271 0.827E-04
3 -229.4439436068 0.001242 0.113E-04
4 -229.4439593032 0.001238 0.296E-06
5 -229.4439599918 0.001242 0.171E-07
6 -229.4439600264 0.001242 0.759E-09
7 -229.4439600282 0.001242 0.344E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.472748 GB ] [ VIRT MEM : 18.429691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18025.522524 s ] [ CPU TIME: 1280517.369092 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.418240 GB ] [ VIRT MEM : 16.963371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18025.647867 s ] [ CPU TIME: 1280523.263512 s ] <<<<< ..
* Energy of state 1 -229.4439600281549
* S^2 of state 1 0.1242414480106747E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.187160 GB ] [ VIRT MEM : 16.726044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18047.580409 s ] [ CPU TIME: 1280854.443336 s ] <<<<< ..
* Number of generators 1310715
.. >>>>> [ RES MEM : 13.187160 GB ] [ VIRT MEM : 16.726044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18047.583823 s ] [ CPU TIME: 1280854.688860 s ] <<<<< ..
* Number of selectors 1310715
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -229.4439600281549
.. >>>>> [ RES MEM : 13.537910 GB ] [ VIRT MEM : 17.078594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18048.396658 s ] [ CPU TIME: 1280903.960332 s ] <<<<< ..
* Number of generators 1310715
.. >>>>> [ RES MEM : 13.537910 GB ] [ VIRT MEM : 17.078594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18048.400032 s ] [ CPU TIME: 1280904.202976 s ] <<<<< ..
* Number of selectors 1310715
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 2526861
* Number of fragmented tasks 84516
* Number of threads for PT2 72
* Memory (Gb) 25.55140105653554
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.5867013869 0.795E-03 1.1008012794 0.0219868511 1437.7045
4 -229.5880325111 0.155E-02 1.1235810592 0.0220367281 1714.5073
5 -229.5893033515 0.175E-02 1.1453683809 0.0221718461 1934.8843
6 -229.5896308705 0.145E-02 1.1443828168 0.0222798653 2034.9634
7 -229.5901959868 0.135E-02 1.1499029397 0.0222924558 3233.2043
15 -229.5897866518 0.140E-02 1.1340874461 0.0223290387 3444.4823
17 -229.5898663764 0.155E-02 1.1311232368 0.0223938770 3680.6174
18 -229.5897971900 0.152E-02 1.1292628568 0.0223958359 3747.7173
19 -229.5893974562 0.150E-02 1.1260256635 0.0223286534 3799.5033
20 -229.5888518203 0.152E-02 1.1204704354 0.0222616421 4042.5634
21 -229.5887440625 0.145E-02 1.1201236947 0.0222358385 4594.2996
23 -229.5886548003 0.134E-02 1.1221295331 0.0221994316 5116.4924
26 -229.5887601755 0.122E-02 1.1226286894 0.0222003813 5170.9944
27 -229.5888788574 0.118E-02 1.1240202503 0.0222245104 5626.0395
32 -229.5898325282 0.110E-02 1.1375423303 0.0223058695 5897.9843
33 -229.5897705696 0.107E-02 1.1361386508 0.0223112579 6139.1958
37 -229.5894435292 0.973E-03 1.1313021178 0.0222947469 6693.1683
42 -229.5893448580 0.865E-03 1.1284955742 0.0222963659 6974.0009
45 -229.5892326847 0.745E-03 1.1277622561 0.0222801707 8650.7342
53 -229.5896698559 0.691E-03 1.1329191672 0.0223201051 8808.4514
58 -229.5899261815 0.633E-03 1.1346277664 0.0223573995 9406.3974
71 -229.5902230920 0.544E-03 1.1379772299 0.0223931243 9690.7822
74 -229.5902089128 0.525E-03 1.1375736565 0.0223931542 10213.0546
78 -229.5902723085 0.511E-03 1.1385115683 0.0223910065 10445.0823
80 -229.5902328116 0.499E-03 1.1375392462 0.0223952940 11131.9269
84 -229.5901845287 0.484E-03 1.1376172003 0.0223806403 11695.9474
91 -229.5899083983 0.466E-03 1.1337209241 0.0223611645 12500.2213
100 -229.5897663132 0.442E-03 1.1323578746 0.0223380443 12629.5372
103 -229.5897284010 0.432E-03 1.1320131624 0.0223305675 12707.7126
105 -229.5897366643 0.427E-03 1.1314801550 0.0223403925 13205.6974
112 -229.5896976349 0.420E-03 1.1309113612 0.0223391177 13362.8453
113 -229.5897217961 0.417E-03 1.1313429525 0.0223389736 13656.5373
115 -229.5897471350 0.411E-03 1.1312499479 0.0223465070 13742.4235
120 -229.5898421424 0.406E-03 1.1331376118 0.0223507780 13837.9007
121 -229.5898371522 0.403E-03 1.1330891028 0.0223508379 14011.6823
123 -229.5898867297 0.399E-03 1.1332971516 0.0223601090 14119.6061
124 -229.5898574717 0.397E-03 1.1329314335 0.0223571141 14204.7143
125 -229.5898576666 0.394E-03 1.1330128930 0.0223556842 14641.6423
126 -229.5898109242 0.393E-03 1.1323554043 0.0223526154 14744.9264
128 -229.5898303541 0.388E-03 1.1325273204 0.0223532515 16035.7954
137 -229.5898474449 0.373E-03 1.1329222520 0.0223466439 16459.7463
138 -229.5898854210 0.372E-03 1.1332705981 0.0223524340 16809.3942
150 -229.5898977124 0.348E-03 1.1326329228 0.0223563149 17138.1665
153 -229.5899259343 0.342E-03 1.1325190336 0.0223660505 18362.0844
163 -229.5899324893 0.337E-03 1.1327144220 0.0223660675 19168.8634
178 -229.5899307600 0.294E-03 1.1326772072 0.0223590891 19535.9857
185 -229.5900119989 0.288E-03 1.1336610327 0.0223636725 19623.7704
186 -229.5900810267 0.295E-03 1.1345617975 0.0223698976 20468.5720
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.588093 GB ] [ VIRT MEM : 16.967022 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38524.423951 s ] [ CPU TIME: 2750234.622288 s ] <<<<< ..
* Number of generators 1310715
.. >>>>> [ RES MEM : 13.588093 GB ] [ VIRT MEM : 16.967022 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38524.427222 s ] [ CPU TIME: 2750234.857249 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 0.8375125328432923
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.44396003
# PT2 -0.14617179 0.00028252
# rPT2 -0.14297200 0.00027634
#
# E+PT2 -229.59013182 0.00028252
# E+rPT2 -229.58693203 0.00027634
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 1.242414480106747E-003
E = -229.443960028155
Variance = 1.13455512569754
PT norm = 0.149601342119067
PT2 = -0.146171791891652
rPT2 = -0.142971998282194
E+PT2 = -229.590131820047 +/- 2.825227441005506E-004
E+rPT2 = -229.586932026437 +/- 2.763381413163859E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.348098886874
Vee = 238.655853088764
Vecp = 0.000000000000000E+000
T = 229.140055991166
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1658 -229.60637921
-0.2102 -229.60909462
-0.2699 -229.61093881
-0.3355 -229.61388337
-0.4035 -229.61538919
-0.4659 -229.61712358
-0.5215 -229.61853377
=========== ===================
* Number of unique beta determinants 381366
* Number of unique alpha determinants 376484
.. >>>>> [ RES MEM : 14.565212 GB ] [ VIRT MEM : 18.154228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39361.952739 s ] [ CPU TIME: 2806219.168705 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) 5.012463834136724
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.4439600405 0.001242 0.995E-03
2 -229.4499137139 0.001439 0.764E-04
3 -229.4500078509 0.001465 0.869E-05
4 -229.4500275578 0.001524 0.264E-05
5 -229.4500315431 0.001539 0.992E-07
6 -229.4500317424 0.001538 0.607E-08
7 -229.4500317579 0.001537 0.300E-09
8 -229.4500317586 0.001537 0.178E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.461987 GB ] [ VIRT MEM : 21.757820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45995.745079 s ] [ CPU TIME: 3249036.679022 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.235622 GB ] [ VIRT MEM : 18.826656 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45996.018966 s ] [ CPU TIME: 3249043.514427 s ] <<<<< ..
* Energy of state 1 -229.4500317585680
* S^2 of state 1 0.1536576539270224E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.122330 GB ] [ VIRT MEM : 17.521187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46040.754143 s ] [ CPU TIME: 3249662.651106 s ] <<<<< ..
* Number of generators 2621424
.. >>>>> [ RES MEM : 14.122330 GB ] [ VIRT MEM : 17.521187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46040.760492 s ] [ CPU TIME: 3249663.107143 s ] <<<<< ..
* Number of selectors 2621424
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -229.4500317585680
.. >>>>> [ RES MEM : 14.795208 GB ] [ VIRT MEM : 18.194527 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46042.800973 s ] [ CPU TIME: 3249763.634507 s ] <<<<< ..
* Number of generators 2621424
.. >>>>> [ RES MEM : 14.795208 GB ] [ VIRT MEM : 18.194527 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46042.807251 s ] [ CPU TIME: 3249764.085576 s ] <<<<< ..
* Number of selectors 2621424
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 4689385
* Number of fragmented tasks 87015
* Number of threads for PT2 72
* Memory (Gb) 51.07999772012234
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.5927356390 0.310E-02 1.1434105880 0.0211588436 4318.0719
10 -229.5915704069 0.156E-02 1.1125734531 0.0213766276 5733.6177
15 -229.5920276366 0.108E-02 1.1101657097 0.0215272111 6020.9563
17 -229.5924031176 0.108E-02 1.1148906689 0.0215758759 6407.9339
18 -229.5923147548 0.102E-02 1.1131325423 0.0215767129 6969.5518
19 -229.5918575369 0.107E-02 1.1116015562 0.0214756578 7204.0161
20 -229.5921261064 0.104E-02 1.1150029016 0.0214990285 7347.7858
22 -229.5919922347 0.964E-03 1.1134591329 0.0214759461 7557.3158
23 -229.5919550180 0.921E-03 1.1139078827 0.0214530035 7894.6007
24 -229.5918563868 0.887E-03 1.1132000848 0.0214349985 8237.6027
25 -229.5916894130 0.867E-03 1.1118159948 0.0214127131 8638.7457
26 -229.5914740994 0.861E-03 1.1100478524 0.0213793941 9962.7536
27 -229.5914099513 0.831E-03 1.1097056336 0.0213802770 10407.5197
32 -229.5911323938 0.804E-03 1.1049844801 0.0213757029 10603.7220
34 -229.5909267512 0.733E-03 1.1023969984 0.0213561559 11114.2649
36 -229.5911829788 0.715E-03 1.1031190385 0.0214199568 12508.0387
38 -229.5911665324 0.680E-03 1.1022947281 0.0214396953 12766.5998
43 -229.5913306204 0.659E-03 1.1020330875 0.0214805673 13428.7043
45 -229.5912141311 0.574E-03 1.0995843756 0.0214890983 13835.6561
47 -229.5910179534 0.574E-03 1.0983347321 0.0214533929 14734.3249
54 -229.5908660573 0.549E-03 1.0957627117 0.0214392971 14898.9657
55 -229.5908928596 0.539E-03 1.0959546189 0.0214448468 15952.7764
57 -229.5908168063 0.519E-03 1.0960560432 0.0214209542 16096.9207
60 -229.5908640528 0.509E-03 1.0964036460 0.0214378025 16374.8458
63 -229.5909352076 0.502E-03 1.0976689709 0.0214412809 17011.9466
69 -229.5911669738 0.478E-03 1.1011839979 0.0214558606 18215.4767
73 -229.5912682414 0.461E-03 1.1013339787 0.0214734282 20137.4348
77 -229.5911959849 0.451E-03 1.0999697123 0.0214733343 20179.6913
78 -229.5912138546 0.446E-03 1.1006330957 0.0214711668 21426.0816
91 -229.5912513784 0.400E-03 1.1004439420 0.0214823188 21498.3787
92 -229.5912841937 0.397E-03 1.1006495617 0.0214879061 22344.9891
93 -229.5913529616 0.399E-03 1.1012032347 0.0214980692 22973.2347
97 -229.5915255945 0.393E-03 1.1034545744 0.0215130397 23718.2857
103 -229.5915103948 0.377E-03 1.1035722144 0.0215100231 24989.2056
112 -229.5915234037 0.347E-03 1.1038114685 0.0215059714 25082.9698
113 -229.5915413527 0.345E-03 1.1040292783 0.0215069750 26731.6993
115 -229.5915142548 0.343E-03 1.1038815995 0.0215022495 27640.8177
120 -229.5914548396 0.333E-03 1.1031396703 0.0214964443 27729.6358
128 -229.5914734474 0.320E-03 1.1034440443 0.0214949594 29141.2248
129 -229.5914733296 0.317E-03 1.1033983784 0.0214960716 29374.5528
131 -229.5914503663 0.313E-03 1.1029825253 0.0214954373 30371.2967
138 -229.5913252417 0.306E-03 1.1010674555 0.0214879252 31113.9156
151 -229.5914126777 0.294E-03 1.1013923547 0.0215086339 31136.0957
152 -229.5914512972 0.295E-03 1.1019295234 0.0215096896 33539.8286
159 -229.5913846699 0.286E-03 1.1013831889 0.0215015074 33750.3547
164 -229.5914727640 0.281E-03 1.1023482799 0.0215128900 35163.5326
165 -229.5914705375 0.280E-03 1.1023414735 0.0215127205 35180.3825
171 -229.5914140765 0.270E-03 1.1013134239 0.0215154278 35191.9277
175 -229.5914079927 0.265E-03 1.1012426848 0.0215157344 35422.8046
176 -229.5914068771 0.264E-03 1.1011688088 0.0215161126 35438.0261
177 -229.5914232802 0.263E-03 1.1013432162 0.0215174045 36005.4392
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.514389 GB ] [ VIRT MEM : 25.945427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82063.200221 s ] [ CPU TIME: 5833584.857233 s ] <<<<< ..
* Number of generators 2621424
.. >>>>> [ RES MEM : 22.514389 GB ] [ VIRT MEM : 25.945427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82063.206291 s ] [ CPU TIME: 5833585.294687 s ] <<<<< ..
* Number of selectors 2621424
* 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 0.8429676247736091
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.45003176
# PT2 -0.14138704 0.00026142
# rPT2 -0.13840901 0.00025592
#
# E+PT2 -229.59141880 0.00026142
# E+rPT2 -229.58844077 0.00025592
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 1.536576539270224E-003
E = -229.450031758568
Variance = 1.10130758873967
PT norm = 0.146684023857938
PT2 = -0.141387044593371
rPT2 = -0.138409008293938
E+PT2 = -229.591418803161 +/- 2.614221891195092E-004
E+rPT2 = -229.588440766862 +/- 2.559158517396293E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.363465168920
Vee = 238.653803680288
Vecp = 0.000000000000000E+000
T = 229.151399951276
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1430 -229.63420533
-0.1658 -229.60995065
-0.2102 -229.61010511
-0.2699 -229.61125817
-0.3355 -229.61366271
-0.4035 -229.61498090
-0.4659 -229.61650776
=========== ===================
* Number of unique beta determinants 648784
* Number of unique alpha determinants 633015
.. >>>>> [ RES MEM : 16.291443 GB ] [ VIRT MEM : 20.620510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83717.368185 s ] [ CPU TIME: 5943895.487114 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) 9.565928999334574
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.4500317601 0.001537 0.863E-03
2 -229.4539933925 0.002511 0.227E-03
3 -229.4542473955 0.002710 0.355E-04
4 -229.4543513349 0.002807 0.125E-04
5 -229.4543767250 0.002792 0.724E-06
6 -229.4543792623 0.002781 0.116E-06
7 -229.4543795270 0.002778 0.920E-08
8 -229.4543795488 0.002777 0.759E-09
9 -229.4543795507 0.002777 0.528E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 20.524418 GB ] [ VIRT MEM : 26.026840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98321.883496 s ] [ CPU TIME: 6915571.866201 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.680767 GB ] [ VIRT MEM : 20.009247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98322.671926 s ] [ CPU TIME: 6915578.735373 s ] <<<<< ..
* Energy of state 1 -229.4543795506800
* S^2 of state 1 0.2777010827404954E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.530102 GB ] [ VIRT MEM : 18.227200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98411.317548 s ] [ CPU TIME: 6916729.041687 s ] <<<<< ..
* Number of generators 5242798
.. >>>>> [ RES MEM : 14.530102 GB ] [ VIRT MEM : 18.227200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98411.329334 s ] [ CPU TIME: 6916729.888653 s ] <<<<< ..
* Number of selectors 5242798
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -229.4543795506800
.. >>>>> [ RES MEM : 16.011101 GB ] [ VIRT MEM : 19.708157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98415.794451 s ] [ CPU TIME: 6916914.536248 s ] <<<<< ..
* Number of generators 5242798
.. >>>>> [ RES MEM : 16.011101 GB ] [ VIRT MEM : 19.708157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98415.805613 s ] [ CPU TIME: 6916914.547326 s ] <<<<< ..
* Number of selectors 5242798
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 8629456
* Number of fragmented tasks 89053
* Number of threads for PT2 72
* Memory (Gb) 102.1371898556501
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.5938130407 0.264E-02 1.1326376633 0.0205630994 5604.2165
6 -229.5941162117 0.126E-02 1.1218278657 0.0208091525 5939.4168
7 -229.5944408234 0.111E-02 1.1245013265 0.0208577215 6597.1075
9 -229.5939999625 0.922E-03 1.1229736847 0.0208055951 6760.0874
10 -229.5941596467 0.838E-03 1.1185447096 0.0208938864 7664.6791
12 -229.5936018545 0.792E-03 1.1081032712 0.0208831455 8814.5085
14 -229.5930618861 0.873E-03 1.1036901173 0.0207849327 9263.6815
15 -229.5933565222 0.865E-03 1.1047919086 0.0208320102 9500.9965
16 -229.5933074501 0.810E-03 1.1028741761 0.0208512815 9804.4685
17 -229.5931707314 0.773E-03 1.1005496075 0.0208331233 10710.0881
18 -229.5929578574 0.704E-03 1.0966891828 0.0208344251 11849.7445
20 -229.5927420942 0.760E-03 1.0963883428 0.0207915101 13403.1166
24 -229.5920043537 0.762E-03 1.0869984889 0.0207281259 13788.8555
25 -229.5921403174 0.744E-03 1.0878457747 0.0207392060 13845.1948
27 -229.5921669103 0.697E-03 1.0860759718 0.0207661956 14407.2702
28 -229.5926138825 0.793E-03 1.0927610801 0.0207889259 14992.1794
29 -229.5928091546 0.790E-03 1.0949758325 0.0208041609 15303.3877
30 -229.5928768551 0.766E-03 1.0967498187 0.0207905400 16368.7925
31 -229.5927454176 0.752E-03 1.0950147779 0.0207757494 16862.1086
32 -229.5929008371 0.745E-03 1.0968192710 0.0207900907 18496.4429
37 -229.5930048814 0.657E-03 1.0990073917 0.0207838355 18910.3074
38 -229.5930704163 0.643E-03 1.0990099580 0.0207923785 19594.7504
39 -229.5934285029 0.722E-03 1.1020716401 0.0208406647 21446.0396
45 -229.5935399950 0.663E-03 1.0997090354 0.0208953597 21744.9700
46 -229.5934825136 0.651E-03 1.0993035807 0.0208837143 22865.9824
48 -229.5932864943 0.639E-03 1.0967305485 0.0208646437 22888.1887
49 -229.5933449748 0.606E-03 1.0971722518 0.0208697363 23168.6795
50 -229.5933183286 0.594E-03 1.0971591893 0.0208613160 23672.0766
51 -229.5933582781 0.584E-03 1.0974729845 0.0208647172 23859.4807
52 -229.5933543989 0.573E-03 1.0982503818 0.0208552297 24340.1885
53 -229.5933838845 0.562E-03 1.0981029205 0.0208646093 24546.9245
54 -229.5934351178 0.554E-03 1.0978329688 0.0208810080 25206.0755
55 -229.5933705539 0.548E-03 1.0974763819 0.0208680728 25368.2976
57 -229.5932217946 0.540E-03 1.0959874312 0.0208538110 25771.1435
58 -229.5932706969 0.533E-03 1.0958439574 0.0208687105 26107.6755
61 -229.5933932677 0.497E-03 1.0973514704 0.0208752055 28664.8004
68 -229.5930774341 0.483E-03 1.0939698913 0.0208408222 29138.0836
70 -229.5930833065 0.482E-03 1.0937595365 0.0208394106 30924.3992
74 -229.5930933929 0.477E-03 1.0929620433 0.0208494830 32251.6266
80 -229.5931055587 0.450E-03 1.0925913182 0.0208485676 32310.8035
82 -229.5930414264 0.441E-03 1.0922613181 0.0208418218 32379.0955
84 -229.5930590259 0.431E-03 1.0918363771 0.0208493637 33042.8064
85 -229.5930986111 0.428E-03 1.0920572608 0.0208563067 33381.1187
86 -229.5931156952 0.423E-03 1.0921389937 0.0208600713 33479.1006
87 -229.5931334326 0.419E-03 1.0920889757 0.0208671827 33678.7137
89 -229.5930928060 0.413E-03 1.0913667699 0.0208645488 34237.6985
91 -229.5931346442 0.406E-03 1.0917740963 0.0208676940 34718.4666
92 -229.5931449213 0.402E-03 1.0914642028 0.0208740685 35083.1217
93 -229.5931696517 0.394E-03 1.0913545188 0.0208844523 35580.7984
95 -229.5931076790 0.389E-03 1.0908782486 0.0208714839 36382.0155
100 -229.5930758134 0.370E-03 1.0912517994 0.0208598381 36794.7605
101 -229.5930695776 0.367E-03 1.0912349782 0.0208560343 37247.9548
103 -229.5931747565 0.368E-03 1.0921681281 0.0208714092 37813.3055
104 -229.5931426321 0.365E-03 1.0918578512 0.0208676018 37891.9645
105 -229.5932075493 0.368E-03 1.0923644558 0.0208757126 39551.9480
109 -229.5932290497 0.369E-03 1.0925460986 0.0208789630 40731.4476
118 -229.5930839576 0.379E-03 1.0920463418 0.0208557821 41268.8975
120 -229.5930229403 0.376E-03 1.0917291636 0.0208489917 41415.8215
122 -229.5930619879 0.371E-03 1.0922425239 0.0208523490 41989.9395
123 -229.5930368574 0.369E-03 1.0918419174 0.0208516315 42201.6615
124 -229.5930275170 0.366E-03 1.0915009990 0.0208536350 42693.5316
125 -229.5930153103 0.363E-03 1.0912627791 0.0208515375 44946.2654
131 -229.5930039862 0.353E-03 1.0907269602 0.0208538414 44969.7135
134 -229.5929453803 0.349E-03 1.0904772709 0.0208452897 45052.8746
135 -229.5929743138 0.348E-03 1.0908930076 0.0208479690 45160.9877
136 -229.5930040921 0.334E-03 1.0909037740 0.0208551740 45350.0761
137 -229.5930154160 0.332E-03 1.0909729302 0.0208565556 48136.2676
142 -229.5930538669 0.324E-03 1.0911958454 0.0208596250 48303.6726
143 -229.5930405494 0.322E-03 1.0911712002 0.0208567971 49344.1544
144 -229.5930415172 0.320E-03 1.0910250556 0.0208589677 49450.0275
150 -229.5930846462 0.313E-03 1.0913365879 0.0208662031 51401.4484
157 -229.5930312761 0.297E-03 1.0906760152 0.0208617931 51874.3755
161 -229.5930743912 0.292E-03 1.0909922004 0.0208691553 52463.3115
163 -229.5930835295 0.288E-03 1.0908870067 0.0208720228 52832.5709
164 -229.5930867120 0.287E-03 1.0908557161 0.0208730356 52850.7815
165 -229.5930603300 0.286E-03 1.0907617435 0.0208675882 53093.6415
168 -229.5930339081 0.283E-03 1.0904208803 0.0208657117 53188.9969
169 -229.5930292077 0.281E-03 1.0903975998 0.0208645282 56225.8094
176 -229.5929699806 0.270E-03 1.0901954465 0.0208496311 57150.2676
177 -229.5929578441 0.269E-03 1.0899938743 0.0208484586 57179.4108
182 -229.5929605813 0.266E-03 1.0902826587 0.0208482487 58515.1525
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.397839 GB ] [ VIRT MEM : 20.861507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156959.871235 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 5242798
.. >>>>> [ RES MEM : 17.397839 GB ] [ VIRT MEM : 20.861507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156959.882978 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 5242798
* 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 0.8462221412533736
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.45437955
# PT2 -0.13864141 0.00026354
# rPT2 -0.13580928 0.00025816
#
# E+PT2 -229.59302096 0.00026354
# E+rPT2 -229.59018883 0.00025816
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 2.777010827404954E-003
E = -229.454379550680
Variance = 1.09137070405874
PT norm = 0.144408346262114
PT2 = -0.138641411977563
rPT2 = -0.135809276497760
E+PT2 = -229.593020962658 +/- 2.635438785136226E-004
E+rPT2 = -229.590188827178 +/- 2.581602636313390E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.365451121083
Vee = 238.645081977468
Vecp = 0.000000000000000E+000
T = 229.157759814146
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1384 -229.68150702
-0.1430 -229.64979205
-0.1658 -229.61474350
-0.2102 -229.61201135
-0.2699 -229.61230310
-0.3355 -229.61419149
-0.4035 -229.61526884
=========== ===================
* Number of unique beta determinants 1152932
* Number of unique alpha determinants 1052165
.. >>>>> [ RES MEM : 20.421135 GB ] [ VIRT MEM : 26.143444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160963.089105 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) 18.54927756264806
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.4543795507 0.002777 0.658E-03
2 -229.4576036125 0.003715 0.589E-04
3 -229.4576693625 0.003772 0.785E-05
4 -229.4576853437 0.003847 0.146E-05
5 -229.4576891519 0.003893 0.251E-06
6 -229.4576898201 0.003891 0.292E-07
7 -229.4576899033 0.003885 0.234E-08
8 -229.4576899099 0.003885 0.208E-09
9 -229.4576899104 0.003886 0.141E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 30.972015 GB ] [ VIRT MEM : 39.041451 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196442.167732 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 21.284607 GB ] [ VIRT MEM : 27.008232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196443.267414 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -229.4576899103762
* S^2 of state 1 0.3885695262140281E-02
* Saved determinants 10485760
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.551785 GB ] [ VIRT MEM : 23.765247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196624.464475 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485644
.. >>>>> [ RES MEM : 19.551785 GB ] [ VIRT MEM : 23.765247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196624.488181 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485644
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.4576899103762
.. >>>>> [ RES MEM : 21.349258 GB ] [ VIRT MEM : 25.563122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196633.422716 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485644
.. >>>>> [ RES MEM : 21.349258 GB ] [ VIRT MEM : 25.563122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196633.445324 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485644
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 14474658
* Number of fragmented tasks 90248
* Number of threads for PT2 52
* Memory (Gb) 146.5673762406409
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.5918090765 0.467E-03 1.0499443062 0.0201694544 5638.8050
4 -229.5930375905 0.138E-02 1.0632184319 0.0202639468 7301.7130
5 -229.5926235009 0.120E-02 1.0604098745 0.0202592444 7592.6346
6 -229.5922461531 0.104E-02 1.0554535163 0.0202403111 8566.6291
7 -229.5927043994 0.996E-03 1.0559746857 0.0203590202 10151.3378
8 -229.5922717932 0.967E-03 1.0579831819 0.0202189588 10596.6923
9 -229.5929631181 0.113E-02 1.0652064510 0.0202696691 11388.2998
10 -229.5927397837 0.103E-02 1.0596515374 0.0202848106 12015.5137
11 -229.5924809460 0.966E-03 1.0610989494 0.0202086200 12752.4393
12 -229.5928053412 0.940E-03 1.0634541690 0.0202581560 13604.8132
13 -229.5924490140 0.937E-03 1.0623793999 0.0201831758 15693.6886
15 -229.5928506438 0.865E-03 1.0647593778 0.0202364560 16216.5482
16 -229.5932552748 0.907E-03 1.0681087538 0.0202825674 16398.0504
17 -229.5933701218 0.859E-03 1.0685464998 0.0203076626 17074.8122
18 -229.5934507303 0.815E-03 1.0705627465 0.0202892486 17746.4396
Denis results for furan
2020-10-26 22:10:18 +01:00
19 -229.5932840914 0.788E-03 1.0695374897 0.0202640200 18712.6468
cyclopentadiene
2020-10-27 09:42:09 +01:00
20 -229.5932906466 0.747E-03 1.0686104196 0.0202780337 19590.7220
21 -229.5933313473 0.711E-03 1.0692448121 0.0202704832 20095.0514
22 -229.5933001372 0.679E-03 1.0689311831 0.0202749835 20619.6167
23 -229.5931242416 0.672E-03 1.0665289578 0.0202600668 21528.9655
24 -229.5932088018 0.649E-03 1.0668713578 0.0202849092 22044.8184
25 -229.5931586606 0.624E-03 1.0665322067 0.0202740697 22990.1332
26 -229.5931175934 0.601E-03 1.0671155763 0.0202525857 23115.6751
27 -229.5932394454 0.634E-03 1.0689023848 0.0202624028 24775.7232
29 -229.5933086500 0.596E-03 1.0696415507 0.0202621848 25530.6900
30 -229.5932509665 0.578E-03 1.0692126787 0.0202529518 26396.7639
31 -229.5931525417 0.568E-03 1.0694655769 0.0202356650 28065.8248
33 -229.5932348753 0.545E-03 1.0710875884 0.0202341503 28338.5474
34 -229.5933015351 0.533E-03 1.0721669289 0.0202377150 29220.4141
35 -229.5932396046 0.521E-03 1.0715757859 0.0202302702 29874.0455
36 -229.5933458582 0.517E-03 1.0718688733 0.0202565256 30526.5732
37 -229.5932715195 0.509E-03 1.0705346768 0.0202537311 31165.1311
38 -229.5932591530 0.495E-03 1.0697965403 0.0202588854 31469.2317
39 -229.5932735079 0.482E-03 1.0708612282 0.0202466888 31992.7927
40 -229.5932741996 0.470E-03 1.0718504739 0.0202368027 32700.3976
41 -229.5932384940 0.477E-03 1.0712892119 0.0202379872 34407.6489
42 -229.5932521431 0.465E-03 1.0707471503 0.0202493857 35221.9961
44 -229.5934238299 0.461E-03 1.0737887140 0.0202498616 35395.4873
45 -229.5935061134 0.458E-03 1.0742087530 0.0202677591 36204.4651
46 -229.5934754588 0.449E-03 1.0738822938 0.0202642360 36348.1552
47 -229.5935689891 0.449E-03 1.0751363843 0.0202763419 37268.2785
48 -229.5934967657 0.446E-03 1.0741682245 0.0202693450 37689.3803
49 -229.5934494894 0.439E-03 1.0740566877 0.0202620957 38247.6826
50 -229.5935383685 0.439E-03 1.0743541491 0.0202809876 38962.6514
51 -229.5936689181 0.430E-03 1.0758683302 0.0202912408 39637.1277
52 -229.5936651619 0.422E-03 1.0762555273 0.0202806287 40453.5838
53 -229.5937823367 0.430E-03 1.0771393575 0.0202977131 42533.1645
56 -229.5938375595 0.419E-03 1.0781148840 0.0203011366 42899.3259
58 -229.5938458357 0.405E-03 1.0776644812 0.0203125614 43115.3431
59 -229.5937628265 0.406E-03 1.0766209167 0.0203073685 43603.1899
60 -229.5937338290 0.401E-03 1.0763526300 0.0203018779 43612.1193
61 -229.5937425884 0.394E-03 1.0765134908 0.0203049493 44187.3798
62 -229.5936827116 0.392E-03 1.0756897108 0.0203008326 45523.6400
64 -229.5936774094 0.380E-03 1.0757839487 0.0202936744 46135.9852
67 -229.5937952411 0.371E-03 1.0782694818 0.0202923302 46419.3838
68 -229.5937298345 0.371E-03 1.0773345047 0.0202879003 47647.0095
70 -229.5936526125 0.384E-03 1.0761619824 0.0202836359 48038.1355
71 -229.5936524857 0.379E-03 1.0760283674 0.0202850315 48581.8775
73 -229.5936672573 0.369E-03 1.0764009058 0.0202839670 49104.3566
74 -229.5936768004 0.364E-03 1.0765657483 0.0202835235 49742.1943
75 -229.5936592364 0.359E-03 1.0760868706 0.0202868173 50344.7923
76 -229.5936784753 0.355E-03 1.0767133529 0.0202861732 50526.7034
77 -229.5936484825 0.352E-03 1.0764606455 0.0202829153 52507.6928
80 -229.5935097029 0.343E-03 1.0746040233 0.0202750371 52866.0719
81 -229.5935229558 0.339E-03 1.0747146999 0.0202757986 53694.7018
82 -229.5934876846 0.337E-03 1.0743928061 0.0202712457 53878.5962
83 -229.5934701273 0.333E-03 1.0744445776 0.0202693815 54071.4966
84 -229.5934679253 0.329E-03 1.0744696850 0.0202689577 54762.6103
85 -229.5933997184 0.332E-03 1.0735472431 0.0202644022 55135.9180
86 -229.5933056777 0.342E-03 1.0727309462 0.0202531494 55866.9198
87 -229.5933552926 0.341E-03 1.0731776168 0.0202617425 56484.9419
88 -229.5933551584 0.337E-03 1.0731534515 0.0202619337 56533.7597
89 -229.5932737492 0.344E-03 1.0723408636 0.0202533844 57863.6245
91 -229.5932937164 0.337E-03 1.0723997899 0.0202572053 58401.4889
92 -229.5933275137 0.335E-03 1.0725988471 0.0202622625 59550.8759
update t2 olympe
2020-11-02 20:40:47 +01:00
94 -229.5932895963 0.329E-03 1.0717614467 0.0202627483 60592.6484
97 -229.5932543155 0.320E-03 1.0718276440 0.0202573025 62587.6969
104 -229.5930974387 0.304E-03 1.0701064023 0.0202441570 64162.5389
105 -229.5930624264 0.303E-03 1.0696836286 0.0202414126 64557.2191
109 -229.5929911112 0.295E-03 1.0688737807 0.0202331719 64848.9272
110 -229.5930015554 0.292E-03 1.0688095471 0.0202364751 65603.0269
111 -229.5930574564 0.295E-03 1.0694200502 0.0202428055 65868.3633
112 -229.5930889602 0.294E-03 1.0695838234 0.0202471578 66053.0479
113 -229.5931001754 0.292E-03 1.0697781424 0.0202466421 68121.0142
116 -229.5932131172 0.294E-03 1.0709311550 0.0202600762 68304.5601
118 -229.5931165916 0.297E-03 1.0699880192 0.0202472013 68343.3189
119 -229.5930881971 0.296E-03 1.0694929140 0.0202461471 68641.1378
120 -229.5931123087 0.287E-03 1.0699371651 0.0202428183 69276.1715
121 -229.5931099457 0.285E-03 1.0699824386 0.0202409578 69359.0295
122 -229.5930172246 0.297E-03 1.0691103838 0.0202285153 71194.5244
123 -229.5931324959 0.317E-03 1.0703331612 0.0202410801 72807.1707
128 -229.5931714881 0.311E-03 1.0710402816 0.0202449912 73229.7515
129 -229.5932061182 0.311E-03 1.0714690147 0.0202466378 73435.0964
130 -229.5931883496 0.309E-03 1.0711911884 0.0202445849 73589.2588
131 -229.5932040221 0.307E-03 1.0712044389 0.0202475357 74160.5929
132 -229.5931936221 0.305E-03 1.0711364955 0.0202459136 74215.7865
133 -229.5931862724 0.303E-03 1.0709808179 0.0202460811 74442.4799
134 -229.5931482062 0.303E-03 1.0704543318 0.0202430361 74998.6902
135 -229.5931248430 0.301E-03 1.0703481852 0.0202386779 75191.2029
136 -229.5931644007 0.302E-03 1.0706194330 0.0202450850 75808.4738
137 -229.5931401817 0.300E-03 1.0702364077 0.0202440874 76316.6385
138 -229.5932089606 0.302E-03 1.0710654783 0.0202511508 77304.9392
141 -229.5931825412 0.296E-03 1.0708327084 0.0202494728 77780.0351
142 -229.5931992059 0.294E-03 1.0708084628 0.0202538914 78194.0608
143 -229.5931841614 0.293E-03 1.0705573815 0.0202539811 79237.5683
145 -229.5931640136 0.289E-03 1.0702751475 0.0202512933 79254.0473
146 -229.5931739727 0.288E-03 1.0705762962 0.0202504750 79714.4618
147 -229.5931462074 0.287E-03 1.0702481090 0.0202472199 80142.3050
148 -229.5931716526 0.286E-03 1.0704851787 0.0202498872 80637.5013
149 -229.5931739785 0.284E-03 1.0705459320 0.0202492323 81190.4288
151 -229.5931597274 0.281E-03 1.0703870609 0.0202472561 83121.2068
154 -229.5931090938 0.277E-03 1.0697289010 0.0202445576 83390.8408
155 -229.5930988231 0.275E-03 1.0695045039 0.0202453331 84030.8974
156 -229.5930808189 0.271E-03 1.0693595424 0.0202440996 84356.1901
157 -229.5930886523 0.269E-03 1.0693447066 0.0202459658 84662.0666
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.536201 GB ] [ VIRT MEM : 27.610054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281339.682630 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485644
.. >>>>> [ RES MEM : 23.536201 GB ] [ VIRT MEM : 27.610054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281339.705640 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485644
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.45768991
# PT2 -0.13539874 0.00026900
# rPT2 -0.13271186 0.00026366
#
# E+PT2 -229.59308865 0.00026900
# E+rPT2 -229.59040177 0.00026366
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 3.885695262140281E-003
E = -229.457689910376
Variance = 1.06934470661111
PT norm = 0.142288319185474
PT2 = -0.135398741913064
rPT2 = -0.132711862094937
E+PT2 = -229.593088652289 +/- 2.690014497441929E-004
E+rPT2 = -229.590401772471 +/- 2.636633309688461E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -858.365817979737
Vee = 238.637505330097
Vecp = 0.000000000000000E+000
T = 229.162392960475
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1358 -229.59952563
-0.1384 -229.63518667
-0.1430 -229.63894032
-0.1658 -229.61615717
-0.2102 -229.61275472
-0.2699 -229.61273101
-0.3355 -229.61436759
=========== ===================
Wall time: 78:10:38
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