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CBD/CBD_CIPSI/autoisomerization/D2h/AVTZ/CBD_D2h_CASPT2.nofci.out
2487 5ecada33f8 CIPSI output files
2021-04-14 11:41:05 +02:00

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Date: 10/03/2021 00:59:13
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D2h_CASPT2
Task server running : tcp://172.28.0.48:41279
* mo_num 276
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000865 s ] [ CPU TIME: 0.133708 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002626 s ] [ CPU TIME: 0.232693 s ] <<<<< ..
* N_int 5
MO map initialized: 730632651
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.024765 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.029258 s ] [ CPU TIME: 1.755907 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024765 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.040943 s ] [ CPU TIME: 2.420904 s ] <<<<< ..
AO map initialized : 1318950480
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.034515 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076714 s ] [ CPU TIME: 4.557281 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.034573 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.080183 s ] [ CPU TIME: 4.775482 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.034603 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087661 s ] [ CPU TIME: 5.139876 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.034721 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.094193 s ] [ CPU TIME: 5.455466 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.034988 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.098669 s ] [ CPU TIME: 5.746794 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.034988 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.099713 s ] [ CPU TIME: 5.818132 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.036465 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.272456 s ] [ CPU TIME: 16.382402 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.036636 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.275658 s ] [ CPU TIME: 16.597697 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.036659 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.283583 s ] [ CPU TIME: 17.126952 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.036663 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.286113 s ] [ CPU TIME: 17.297184 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 -0.676938 -0.782757
C 6.000000 0.000000 -0.676938 0.782757
C 6.000000 0.000000 0.676938 0.782757
C 6.000000 0.000000 0.676938 -0.782757
H 1.000000 0.000000 -1.437981 -1.544163
H 1.000000 0.000000 -1.437981 1.544163
H 1.000000 0.000000 1.437981 1.544163
H 1.000000 0.000000 1.437981 -1.544163
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 8071.41983795166 MB
Number of AO integrals : 649613741
cpu time : 5362.67664600000 s
wall time : 97.6181221008301 s ( x 54.9352572103454 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 6.652740 GB ] [ VIRT MEM : 13.504604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.887258 s ] [ CPU TIME: 5370.830272 s ] <<<<< ..
Buffers : 527.9827 MB / core
9.687500 % in 59.7838430404663 s 7279.96973419189 MB
10.00000 % in 115.305239915848 s 11987.5006332397 MB
45.00000 % in 225.529855012894 s 12123.8516273499 MB
72.50000 % in 336.749045848846 s 12080.5895843506 MB
Molecular integrals provided:
Size of MO map 11744.5463600159 MB
Number of MO integrals: 598136856
cpu time : 26235.6346060000 s
wall time : 399.525295019150 s ( x 65.6670176659090 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 22.638573 GB ] [ VIRT MEM : 29.548325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.256438 s ] [ CPU TIME: 31604.959249 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 22.638573 GB ] [ VIRT MEM : 29.548325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.258101 s ] [ CPU TIME: 31605.067799 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 22.638676 GB ] [ VIRT MEM : 29.548325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.268907 s ] [ CPU TIME: 31605.779835 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 22.638676 GB ] [ VIRT MEM : 29.548325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.269544 s ] [ CPU TIME: 31605.822470 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 22.646168 GB ] [ VIRT MEM : 29.555782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.331019 s ] [ CPU TIME: 31609.933593 s ] <<<<< ..
.. >>>>> [ RES MEM : 22.646244 GB ] [ VIRT MEM : 29.555908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.572148 s ] [ CPU TIME: 31626.466669 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 22.646244 GB ] [ VIRT MEM : 29.555908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.572792 s ] [ CPU TIME: 31626.510850 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 22.646244 GB ] [ VIRT MEM : 29.563366 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.573933 s ] [ CPU TIME: 31626.589274 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 22.697697 GB ] [ VIRT MEM : 29.622017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.580722 s ] [ CPU TIME: 31627.027227 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 22.697697 GB ] [ VIRT MEM : 29.622017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.581346 s ] [ CPU TIME: 31627.070152 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 22.697697 GB ] [ VIRT MEM : 29.622017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.597017 s ] [ CPU TIME: 31628.133519 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 22.697697 GB ] [ VIRT MEM : 29.622017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.597639 s ] [ CPU TIME: 31628.176520 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 24.884266 GB ] [ VIRT MEM : 31.810501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.019037 s ] [ CPU TIME: 31714.461067 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 24.884266 GB ] [ VIRT MEM : 31.810501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.035972 s ] [ CPU TIME: 31714.461910 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 24.887131 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.078645 s ] [ CPU TIME: 31716.350766 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 24.887131 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.079292 s ] [ CPU TIME: 31716.396819 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 24.888935 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.113494 s ] [ CPU TIME: 31718.796237 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 24.889114 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.138216 s ] [ CPU TIME: 31720.545915 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 24.889114 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.254023 s ] [ CPU TIME: 31728.816310 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 24.889114 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.254639 s ] [ CPU TIME: 31728.861308 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.889114 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.255272 s ] [ CPU TIME: 31728.906359 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 24.889114 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.260746 s ] [ CPU TIME: 31729.293889 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.889114 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.260991 s ] [ CPU TIME: 31729.311697 s ] <<<<< ..
* Nuclear repulsion energy 98.52346980695194
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 24.889114 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.261639 s ] [ CPU TIME: 31729.358139 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 24.898792 GB ] [ VIRT MEM : 31.888088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.272747 s ] [ CPU TIME: 31730.153117 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 24.898792 GB ] [ VIRT MEM : 31.888088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.273357 s ] [ CPU TIME: 31730.197047 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1
.. >>>>> [ RES MEM : 24.899017 GB ] [ VIRT MEM : 31.895546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.274006 s ] [ CPU TIME: 31730.242506 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 24.899017 GB ] [ VIRT MEM : 31.895546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.285854 s ] [ CPU TIME: 31731.080657 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 24.899017 GB ] [ VIRT MEM : 31.895546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.288699 s ] [ CPU TIME: 31731.283417 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.899250 GB ] [ VIRT MEM : 31.895546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.289291 s ] [ CPU TIME: 31731.325622 s ] <<<<< ..
* Energy of state 1 -153.6932595851117
* 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 : 24.899334 GB ] [ VIRT MEM : 31.910675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.417041 s ] [ CPU TIME: 31740.237985 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 24.899334 GB ] [ VIRT MEM : 31.910675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.417702 s ] [ CPU TIME: 31740.284791 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 24.899334 GB ] [ VIRT MEM : 31.910675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.419664 s ] [ CPU TIME: 31740.421421 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.899334 GB ] [ VIRT MEM : 31.910675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.420070 s ] [ CPU TIME: 31740.449773 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 24.899334 GB ] [ VIRT MEM : 31.910675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.420354 s ] [ CPU TIME: 31740.470149 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6932595851117
* Estimated memory/thread (Gb) 0.2831220626831055E-06
* Number of virtual MOs 0
* Number of active MOs 272
Active MOs:
5 6 7 8 9 10
11 12 13 14 15 16
17 18 19 20 21 22
23 24 25 26 27 28
29 30 31 32 33 34
35 36 37 38 39 40
41 42 43 44 45 46
47 48 49 50 51 52
53 54 55 56 57 58
59 60 61 62 63 64
65 66 67 68 69 70
71 72 73 74 75 76
77 78 79 80 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
203 204 205 206 207 208
209 210 211 212 213 214
215 216 217 218 219 220
221 222 223 224 225 226
227 228 229 230 231 232
233 234 235 236 237 238
239 240 241 242 243 244
245 246 247 248 249 250
251 252 253 254 255 256
257 258 259 260 261 262
263 264 265 266 267 268
269 270 271 272 273 274
275 276
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 24.901257 GB ] [ VIRT MEM : 31.926250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 515.467620 s ] [ CPU TIME: 31743.149292 s ] <<<<< ..
n_d = 4
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 24.901390 GB ] [ VIRT MEM : 31.926250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.744130 s ] [ CPU TIME: 31775.843679 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.901390 GB ] [ VIRT MEM : 31.926250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.753243 s ] [ CPU TIME: 31776.494982 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 10
* Number of unique beta determinants 6
* Number of unique alpha determinants 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 24.901482 GB ] [ VIRT MEM : 31.926258 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.868122 s ] [ CPU TIME: 31784.609112 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.3517722379336751E-02
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.69325959
# PT2 -0.91708468 0.00000000
# rPT2 -0.61071156 0.00000000
#
# E+PT2 -154.61034427 0.00000000
# E+rPT2 -154.30397115 0.00000000
# ============ =============================
N_det = 10
N_states = 1
N_sop = 5
* State 1
< S^2 > = 0.000000000000000E+000
E = -153.693259585112
Variance = 2.47107227776334
PT norm = 0.708283714396070
PT2 = -0.917084682321697
rPT2 = -0.610711564490186
E+PT2 = -154.610344267433 +/- 0.000000000000000E+000
E+rPT2 = -154.303971149602 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 24.901482 GB ] [ VIRT MEM : 31.926258 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.869041 s ] [ CPU TIME: 31784.674934 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 98.5234698069519
Ven = -555.139816322378
Vee = 149.318866269703
Vecp = 0.000000000000000E+000
T = 153.604220660612
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 24.984264 GB ] [ VIRT MEM : 32.024010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.929696 s ] [ CPU TIME: 31788.947965 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 24.984264 GB ] [ VIRT MEM : 32.024010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.932252 s ] [ CPU TIME: 31789.122338 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 24.984264 GB ] [ VIRT MEM : 32.024010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.935037 s ] [ CPU TIME: 31789.313169 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 24.984501 GB ] [ VIRT MEM : 32.024010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.958535 s ] [ CPU TIME: 31790.963307 s ] <<<<< ..
* Energy of state 1 -153.7528714337707
* S^2 of state 1 0.2479562405724488E-17
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 6
* Number of unique alpha determinants 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 24.984676 GB ] [ VIRT MEM : 32.024010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 534.002515 s ] [ CPU TIME: 31794.045088 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 24.984676 GB ] [ VIRT MEM : 32.024010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 534.002809 s ] [ CPU TIME: 31794.065654 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7528714337707
.. >>>>> [ RES MEM : 24.992729 GB ] [ VIRT MEM : 32.031467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 534.013865 s ] [ CPU TIME: 31794.848932 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 24.992729 GB ] [ VIRT MEM : 32.031467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 534.014139 s ] [ CPU TIME: 31794.868977 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) 0.4113877080380916E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.4684379877 0.787E-01 2.3079970592 0.2737045395 6.1966
9 -154.5286471533 0.00 2.3598707165 0.3170059571 6.1968
========== ================= =========== =============== =============== =================
n_d = 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 24.999866 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 540.250291 s ] [ CPU TIME: 31870.769105 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 24.999866 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 540.250568 s ] [ CPU TIME: 31870.788403 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 0.8889348979857713E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.75287143
# PT2 -0.77577572 0.00000000
# rPT2 -0.58904496 0.00000000
#
# E+PT2 -154.52864715 0.00000000
# E+rPT2 -154.34191639 0.00000000
# ============ =============================
N_det = 10
N_states = 1
N_sop = 5
* State 1
< S^2 > = 2.479562405724488E-018
E = -153.752871433771
Variance = 2.35987071648447
PT norm = 0.563032820639970
PT2 = -0.775775719482532
rPT2 = -0.589044958597057
E+PT2 = -154.528647153253 +/- 0.000000000000000E+000
E+rPT2 = -154.341916392368 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.305665103961
Vee = 149.306454047775
Vecp = 0.000000000000000E+000
T = 153.722869815464
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6107 -155.37352485
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 25.000015 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 540.304676 s ] [ CPU TIME: 31874.367920 s ] <<<<< ..
* Energy of state 1 -153.7789720164056
* S^2 of state 1 -0.5158291552478039E-17
* Saved determinants 21
--------------------------------------------------------------------------------
* Number of unique beta determinants 11
* Number of unique alpha determinants 11
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.000191 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 540.406656 s ] [ CPU TIME: 31881.316275 s ] <<<<< ..
* Number of generators 21
.. >>>>> [ RES MEM : 25.000191 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 540.406957 s ] [ CPU TIME: 31881.337705 s ] <<<<< ..
* Number of selectors 21
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7789720164056
.. >>>>> [ RES MEM : 25.000191 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 540.411917 s ] [ CPU TIME: 31881.683531 s ] <<<<< ..
* Number of generators 21
.. >>>>> [ RES MEM : 25.000191 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 540.412243 s ] [ CPU TIME: 31881.707094 s ] <<<<< ..
* Number of selectors 21
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 21
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4140050958842039E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.4335350978 0.923E-01 2.2529992236 0.2348926697 6.7157
20 -154.5029325676 0.00 2.2929711581 0.2797866156 6.7160
========== ================= =========== =============== =============== =================
n_d = 21
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.000454 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 547.159240 s ] [ CPU TIME: 32025.174999 s ] <<<<< ..
* Number of generators 21
.. >>>>> [ RES MEM : 25.000454 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 547.159524 s ] [ CPU TIME: 32025.194419 s ] <<<<< ..
* Number of selectors 21
* 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 0.1287182810164696
Summary at N_det = 21
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.77897202
# PT2 -0.72396055 0.00000000
# rPT2 -0.56568848 0.00000000
#
# E+PT2 -154.50293257 0.00000000
# E+rPT2 -154.34466050 0.00000000
# ============ =============================
N_det = 21
N_states = 1
N_sop = 11
* State 1
< S^2 > = -5.158291552478039E-018
E = -153.778972016406
Variance = 2.29297115811881
PT norm = 0.528948594433127
PT2 = -0.723960551216955
rPT2 = -0.565688484641835
E+PT2 = -154.502932567623 +/- 0.000000000000000E+000
E+rPT2 = -154.344660501047 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.356643868322
Vee = 149.278418591025
Vecp = 0.000000000000000E+000
T = 153.775783453939
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5890 -154.41112219
-0.6107 -154.85601631
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 25.001434 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 547.215556 s ] [ CPU TIME: 32028.890634 s ] <<<<< ..
* Energy of state 1 -153.7936539340207
* S^2 of state 1 -0.1420025843046997E-17
* Saved determinants 43
--------------------------------------------------------------------------------
* Number of unique beta determinants 23
* Number of unique alpha determinants 23
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.001595 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 547.301430 s ] [ CPU TIME: 32034.770708 s ] <<<<< ..
* Number of generators 43
.. >>>>> [ RES MEM : 25.001595 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 547.301680 s ] [ CPU TIME: 32034.789175 s ] <<<<< ..
* Number of selectors 43
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7936539340207
.. >>>>> [ RES MEM : 25.001595 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 547.306418 s ] [ CPU TIME: 32035.119073 s ] <<<<< ..
* Number of generators 43
.. >>>>> [ RES MEM : 25.001595 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 547.306666 s ] [ CPU TIME: 32035.136971 s ] <<<<< ..
* Number of selectors 43
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 43
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4192398715764284E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.4313787924 0.772E-01 2.2213029073 0.2232028743 8.1576
42 -154.4930611078 0.00 2.2589159412 0.2618659279 8.1582
========== ================= =========== =============== =============== =================
n_d = 43
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.006557 GB ] [ VIRT MEM : 32.042274 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 555.511045 s ] [ CPU TIME: 32363.792281 s ] <<<<< ..
* Number of generators 43
.. >>>>> [ RES MEM : 25.006557 GB ] [ VIRT MEM : 32.042274 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 555.511324 s ] [ CPU TIME: 32363.810026 s ] <<<<< ..
* Number of selectors 43
* 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 0.1505760659311549
Summary at N_det = 43
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.79365393
# PT2 -0.69940717 0.00000000
# rPT2 -0.55426425 0.00000000
#
# E+PT2 -154.49306111 0.00000000
# E+rPT2 -154.34791819 0.00000000
# ============ =============================
N_det = 43
N_states = 1
N_sop = 18
* State 1
< S^2 > = -1.420025843046997E-018
E = -153.793653934021
Variance = 2.25891594121594
PT norm = 0.511728373193031
PT2 = -0.699407173743381
rPT2 = -0.554264251266592
E+PT2 = -154.493061107764 +/- 0.000000000000000E+000
E+rPT2 = -154.347918185287 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.350083421116
Vee = 149.251897298867
Vecp = 0.000000000000000E+000
T = 153.781062381276
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5657 -154.50596975
-0.5890 -154.43849713
-0.6107 -154.75181891
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 25.007561 GB ] [ VIRT MEM : 32.042717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 555.573696 s ] [ CPU TIME: 32367.709144 s ] <<<<< ..
* Energy of state 1 -153.8145385221456
* S^2 of state 1 0.5516733128593109E-18
* Saved determinants 89
--------------------------------------------------------------------------------
* Number of unique beta determinants 44
* Number of unique alpha determinants 44
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.007717 GB ] [ VIRT MEM : 32.042862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 555.686199 s ] [ CPU TIME: 32375.320314 s ] <<<<< ..
* Number of generators 89
.. >>>>> [ RES MEM : 25.007717 GB ] [ VIRT MEM : 32.042862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 555.686480 s ] [ CPU TIME: 32375.341229 s ] <<<<< ..
* Number of selectors 89
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8145385221456
.. >>>>> [ RES MEM : 25.007717 GB ] [ VIRT MEM : 32.042862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 555.692006 s ] [ CPU TIME: 32375.731788 s ] <<<<< ..
* Number of generators 89
.. >>>>> [ RES MEM : 25.007717 GB ] [ VIRT MEM : 32.042862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 555.692282 s ] [ CPU TIME: 32375.751761 s ] <<<<< ..
* Number of selectors 89
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 89
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4301853116601705E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.4007678603 0.883E-01 2.1029943524 0.1964594460 13.1194
70 -154.4698450951 0.477E-02 2.2014551658 0.2332321901 15.6303
85 -154.4783479741 0.00 2.2088285070 0.2380653045 15.8946
========== ================= =========== =============== =============== =================
n_d = 89
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.018711 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 571.642324 s ] [ CPU TIME: 33219.673522 s ] <<<<< ..
* Number of generators 89
.. >>>>> [ RES MEM : 25.018711 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 571.642679 s ] [ CPU TIME: 33219.696381 s ] <<<<< ..
* Number of selectors 89
* 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 0.1818056801690018
Summary at N_det = 89
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.81453852
# PT2 -0.66380945 0.00000000
# rPT2 -0.53616675 0.00000000
#
# E+PT2 -154.47834797 0.00000000
# E+rPT2 -154.35070527 0.00000000
# ============ =============================
N_det = 89
N_states = 1
N_sop = 29
* State 1
< S^2 > = 5.516733128593109E-019
E = -153.814538522146
Variance = 2.20882850700073
PT norm = 0.487919362712632
PT2 = -0.663809451907824
rPT2 = -0.536166751050825
E+PT2 = -154.478347974053 +/- 0.000000000000000E+000
E+rPT2 = -154.350705273196 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.343110001405
Vee = 149.214076106064
Vecp = 0.000000000000000E+000
T = 153.791025566243
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5543 -154.43327711
-0.5657 -154.45825023
-0.5890 -154.44209523
-0.6107 -154.65885047
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 25.021175 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 571.713833 s ] [ CPU TIME: 33224.316519 s ] <<<<< ..
* Energy of state 1 -153.8408003309614
* S^2 of state 1 -0.2546404962592098E-17
* Saved determinants 181
--------------------------------------------------------------------------------
* Number of unique beta determinants 87
* Number of unique alpha determinants 87
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.021225 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 571.822796 s ] [ CPU TIME: 33231.741835 s ] <<<<< ..
* Number of generators 181
.. >>>>> [ RES MEM : 25.021225 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 571.823084 s ] [ CPU TIME: 33231.764145 s ] <<<<< ..
* Number of selectors 181
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8408003309614
.. >>>>> [ RES MEM : 25.021225 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 571.828594 s ] [ CPU TIME: 33232.153721 s ] <<<<< ..
* Number of generators 181
.. >>>>> [ RES MEM : 25.021225 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 571.828882 s ] [ CPU TIME: 33232.174460 s ] <<<<< ..
* Number of selectors 181
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 181
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4520761918276548E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3306091865 0.146 1.8263449027 0.1590163049 20.1485
112 -154.4524796918 0.495E-02 2.1112210042 0.2099401478 21.2709
133 -154.4548380934 0.451E-02 2.1153434203 0.2110244315 22.7263
139 -154.4549184392 0.431E-02 2.1138098197 0.2112159095 26.7513
175 -154.4643726781 0.00 2.1439930893 0.2142661588 27.4955
========== ================= =========== =============== =============== =================
n_d = 181
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.022305 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 599.352507 s ] [ CPU TIME: 34977.942177 s ] <<<<< ..
* Number of generators 181
.. >>>>> [ RES MEM : 25.022305 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 599.352795 s ] [ CPU TIME: 34977.959387 s ] <<<<< ..
* Number of selectors 181
* 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 0.2206578983718190
Summary at N_det = 181
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.84080033
# PT2 -0.62357235 0.00000000
# rPT2 -0.51353844 0.00000000
#
# E+PT2 -154.46437268 0.00000000
# E+rPT2 -154.35433877 0.00000000
# ============ =============================
N_det = 181
N_states = 1
N_sop = 56
* State 1
< S^2 > = -2.546404962592098E-018
E = -153.840800330961
Variance = 2.14399308928253
PT norm = 0.462888927112398
PT2 = -0.623572347172676
rPT2 = -0.513538438530398
E+PT2 = -154.464372678134 +/- 0.000000000000000E+000
E+rPT2 = -154.354338769492 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.323601742663
Vee = 149.160507728611
Vecp = 0.000000000000000E+000
T = 153.798823876139
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5362 -154.43679918
-0.5543 -154.43534215
-0.5657 -154.44660121
-0.5890 -154.44136133
-0.6107 -154.58699462
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 25.094543 GB ] [ VIRT MEM : 32.123302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 599.509432 s ] [ CPU TIME: 34988.492360 s ] <<<<< ..
* Energy of state 1 -153.8760873763026
* S^2 of state 1 0.1532323092475390E-17
* Saved determinants 363
--------------------------------------------------------------------------------
* Number of unique beta determinants 153
* Number of unique alpha determinants 153
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.094543 GB ] [ VIRT MEM : 32.123302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 599.610963 s ] [ CPU TIME: 34995.163203 s ] <<<<< ..
* Number of generators 363
.. >>>>> [ RES MEM : 25.094543 GB ] [ VIRT MEM : 32.123302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 599.611250 s ] [ CPU TIME: 34995.184242 s ] <<<<< ..
* Number of selectors 363
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8760873763026
.. >>>>> [ RES MEM : 25.094543 GB ] [ VIRT MEM : 32.123302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 599.616817 s ] [ CPU TIME: 34995.571541 s ] <<<<< ..
* Number of generators 363
.. >>>>> [ RES MEM : 25.094543 GB ] [ VIRT MEM : 32.123302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 599.617101 s ] [ CPU TIME: 34995.592752 s ] <<<<< ..
* Number of selectors 363
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 363
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4953820634633303E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3596910776 0.819E-01 1.9182446475 0.1454775982 29.9858
140 -154.4305434591 0.394E-02 1.9937746649 0.1808078349 31.1455
160 -154.4323392569 0.368E-02 2.0006945287 0.1812451400 32.7172
187 -154.4339036067 0.339E-02 2.0044200456 0.1818273171 33.7523
209 -154.4390813973 0.399E-02 2.0285151560 0.1829525229 34.8452
210 -154.4390411941 0.397E-02 2.0281704207 0.1829571203 39.5343
216 -154.4388077921 0.386E-02 2.0261690407 0.1829838105 40.5762
222 -154.4378017148 0.384E-02 2.0239809150 0.1825558452 43.1722
273 -154.4409649205 0.378E-02 2.0352676922 0.1834934312 44.3972
282 -154.4417603843 0.382E-02 2.0389717598 0.1836473557 47.6532
284 -154.4416820628 0.380E-02 2.0383883020 0.1836492614 48.9752
287 -154.4415666271 0.376E-02 2.0375283623 0.1836520702 50.1390
306 -154.4429393652 0.388E-02 2.0464845857 0.1837516813 51.1390
339 -154.4437309901 0.367E-02 2.0447245240 0.1844289950 52.2988
352 -154.4452176151 0.379E-02 2.0498094387 0.1848854387 53.6952
353 -154.4451763151 0.378E-02 2.0495440316 0.1848826980 54.9413
356 -154.4470122002 0.00 2.0516270943 0.1858552369 55.2013
========== ================= =========== =============== =============== =================
n_d = 363
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.094559 GB ] [ VIRT MEM : 32.123577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 654.848609 s ] [ CPU TIME: 38691.738410 s ] <<<<< ..
* Number of generators 363
.. >>>>> [ RES MEM : 25.094559 GB ] [ VIRT MEM : 32.123577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 654.848921 s ] [ CPU TIME: 38691.758540 s ] <<<<< ..
* Number of selectors 363
* 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 0.2728864236397897
Summary at N_det = 363
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.87608738
# PT2 -0.57092482 0.00000000
# rPT2 -0.48144563 0.00000000
#
# E+PT2 -154.44701220 0.00000000
# E+rPT2 -154.35753301 0.00000000
# ============ =============================
N_det = 363
N_states = 1
N_sop = 96
* State 1
< S^2 > = 1.532323092475390E-018
E = -153.876087376303
Variance = 2.05162709426163
PT norm = 0.431109309646225
PT2 = -0.570924823939135
rPT2 = -0.481445631972010
E+PT2 = -154.447012200242 +/- 0.000000000000000E+000
E+rPT2 = -154.357533008275 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.308176156802
Vee = 149.096866088438
Vecp = 0.000000000000000E+000
T = 153.811752885110
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5135 -154.40545192
-0.5362 -154.41701199
-0.5543 -154.42186168
-0.5657 -154.43006513
-0.5890 -154.43124484
-0.6107 -154.52556867
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 25.401203 GB ] [ VIRT MEM : 32.428738 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 655.215301 s ] [ CPU TIME: 38717.399622 s ] <<<<< ..
* Energy of state 1 -153.9216894573871
* S^2 of state 1 -0.1933716833353504E-17
* Saved determinants 732
--------------------------------------------------------------------------------
* Number of unique beta determinants 249
* Number of unique alpha determinants 249
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.401405 GB ] [ VIRT MEM : 32.428738 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 655.350472 s ] [ CPU TIME: 38726.063409 s ] <<<<< ..
* Number of generators 732
.. >>>>> [ RES MEM : 25.401405 GB ] [ VIRT MEM : 32.428738 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 655.350754 s ] [ CPU TIME: 38726.084783 s ] <<<<< ..
* Number of selectors 732
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9216894573871
.. >>>>> [ RES MEM : 25.401657 GB ] [ VIRT MEM : 32.428738 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 655.356746 s ] [ CPU TIME: 38726.514078 s ] <<<<< ..
* Number of generators 732
.. >>>>> [ RES MEM : 25.401657 GB ] [ VIRT MEM : 32.428738 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 655.357041 s ] [ CPU TIME: 38726.535327 s ] <<<<< ..
* Number of selectors 732
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 732
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5831835284829140E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3174203570 0.974E-01 1.6448978469 0.1133284012 51.6508
280 -154.4198522963 0.582E-02 1.8959963670 0.1518414637 53.0035
283 -154.4196605335 0.576E-02 1.8948097335 0.1518209878 54.4256
295 -154.4191744658 0.565E-02 1.8950855598 0.1515250705 55.4406
307 -154.4217016296 0.577E-02 1.9059158632 0.1521654335 56.9833
319 -154.4209515747 0.556E-02 1.9013318410 0.1520805860 58.2784
332 -154.4230807699 0.560E-02 1.9061797408 0.1529836181 59.6075
335 -154.4228898615 0.556E-02 1.9050861067 0.1529560923 60.9035
348 -154.4233773510 0.542E-02 1.9075250369 0.1530352201 61.9516
352 -154.4231317296 0.536E-02 1.9061219941 0.1529997051 65.5587
378 -154.4217276414 0.517E-02 1.9075346635 0.1521875489 66.9935
403 -154.4226221184 0.507E-02 1.9103335979 0.1524459506 68.7085
408 -154.4220498676 0.502E-02 1.9091677885 0.1522136522 69.7248
409 -154.4220002657 0.501E-02 1.9088618948 0.1522080196 70.7619
419 -154.4242478821 0.525E-02 1.9165230823 0.1529048659 71.9645
422 -154.4240880346 0.521E-02 1.9155813822 0.1528835747 73.0515
427 -154.4246596696 0.521E-02 1.9181870766 0.1530004039 74.0607
439 -154.4240337835 0.507E-02 1.9145206583 0.1529159256 75.2694
447 -154.4236351953 0.498E-02 1.9121857431 0.1528621266 76.4479
473 -154.4240539824 0.483E-02 1.9132930517 0.1530108643 77.8126
482 -154.4242479122 0.478E-02 1.9131449444 0.1531266367 79.3125
488 -154.4249363079 0.481E-02 1.9168093021 0.1532315597 80.4675
493 -154.4247012811 0.476E-02 1.9154629326 0.1531978715 82.0606
499 -154.4250980073 0.475E-02 1.9164349966 0.1533424577 83.8468
519 -154.4258373986 0.477E-02 1.9190552330 0.1535684902 86.0708
539 -154.4253154768 0.464E-02 1.9194000528 0.1532560187 87.1095
545 -154.4250561798 0.459E-02 1.9179100406 0.1532191808 88.4645
560 -154.4263698421 0.459E-02 1.9212516504 0.1537116351 89.5248
567 -154.4260660498 0.454E-02 1.9195578927 0.1536647001 91.1495
571 -154.4259775021 0.451E-02 1.9203814075 0.1535615146 92.4345
588 -154.4260955508 0.443E-02 1.9219787888 0.1535186408 93.4384
589 -154.4260542386 0.442E-02 1.9217446266 0.1535125139 95.5049
615 -154.4268201359 0.435E-02 1.9218336252 0.1539653246 96.8376
627 -154.4273683793 0.432E-02 1.9236241565 0.1541260041 98.7955
640 -154.4268482633 0.424E-02 1.9207892042 0.1540403646 100.1799
642 -154.4267701151 0.422E-02 1.9203632480 0.1540274971 101.2109
656 -154.4271407062 0.418E-02 1.9214863063 0.1541366058 102.7528
664 -154.4268349467 0.413E-02 1.9198305349 0.1540856816 103.9495
674 -154.4264629544 0.407E-02 1.9178160948 0.1540237265 104.9933
700 -154.4271628145 0.401E-02 1.9206713174 0.1542045796 105.9977
717 -154.4265605795 0.392E-02 1.9174322117 0.1541027533 107.0023
719 -154.4291681687 0.00 1.9243519309 0.1551917836 107.0823
========== ================= =========== =============== =============== =================
n_d = 732
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.096924 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 762.492918 s ] [ CPU TIME: 46204.481915 s ] <<<<< ..
* Number of generators 732
.. >>>>> [ RES MEM : 25.096924 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 762.493195 s ] [ CPU TIME: 46204.498821 s ] <<<<< ..
* Number of selectors 732
* 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 0.3399818619670794
Summary at N_det = 732
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.92168946
# PT2 -0.50747871 0.00000000
# rPT2 -0.43930256 0.00000000
#
# E+PT2 -154.42916817 0.00000000
# E+rPT2 -154.36099202 0.00000000
# ============ =============================
N_det = 732
N_states = 1
N_sop = 186
* State 1
< S^2 > = -1.933716833353504E-018
E = -153.921689457387
Variance = 1.92435193089799
PT norm = 0.393943883874950
PT2 = -0.507478711267312
rPT2 = -0.439302562962456
E+PT2 = -154.429168168654 +/- 0.000000000000000E+000
E+rPT2 = -154.360992020350 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.292069626330
Vee = 149.017597427260
Vecp = 0.000000000000000E+000
T = 153.829312934731
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4814 -154.39704903
-0.5135 -154.40028597
-0.5362 -154.40686907
-0.5543 -154.41130972
-0.5657 -154.41719153
-0.5890 -154.42010212
-0.6107 -154.47967762
=========== ===================
* Number of unique alpha determinants 426
* Number of unique beta determinants 426
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 25.098152 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 762.563289 s ] [ CPU TIME: 46208.803301 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 25.098385 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 762.564116 s ] [ CPU TIME: 46208.859885 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 25.098385 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 762.564774 s ] [ CPU TIME: 46208.904539 s ] <<<<< ..
.. >>>>> [ RES MEM : 25.098385 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 762.565068 s ] [ CPU TIME: 46208.924333 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1466
* Number of threads for diagonalization 72
* Memory(Gb) 0.4014443606138229E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9217012768 0.000009 0.235E-01
2 -153.9709623887 0.000016 0.263E-02
3 -153.9720494676 0.000003 0.155E-03
4 -153.9722016795 0.000001 0.342E-05
5 -153.9722075635 0.000000 0.109E-06
6 -153.9722077558 0.000000 0.438E-08
7 -153.9722077628 0.000000 0.128E-09
8 -153.9722077630 -0.000000 0.459E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 25.099598 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 762.606826 s ] [ CPU TIME: 46211.755164 s ] <<<<< ..
.. >>>>> [ RES MEM : 25.099598 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 762.607143 s ] [ CPU TIME: 46211.777437 s ] <<<<< ..
* Energy of state 1 -153.9722077629680
* S^2 of state 1 -0.9282202035567177E-12
* Saved determinants 1466
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.099705 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 762.748366 s ] [ CPU TIME: 46219.506017 s ] <<<<< ..
* Number of generators 1466
.. >>>>> [ RES MEM : 25.099705 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 762.748663 s ] [ CPU TIME: 46219.527590 s ] <<<<< ..
* Number of selectors 1466
* Number of comb teeth 62
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9722077629680
.. >>>>> [ RES MEM : 25.099705 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 762.760447 s ] [ CPU TIME: 46220.346060 s ] <<<<< ..
* Number of generators 1466
.. >>>>> [ RES MEM : 25.099705 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 762.760730 s ] [ CPU TIME: 46220.366542 s ] <<<<< ..
* Number of selectors 1466
* Number of comb teeth 62
* pt2_n_tasks_max 1
* Number of tasks 1466
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7578528605401516E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.4154141181 0.298E-03 1.7922246537 0.1249876542 91.3064
9 -154.4158140384 0.151E-03 1.7938873961 0.1250936179 98.3062
10 -154.4158713384 0.142E-03 1.7941543322 0.1251080224 99.7276
11 -154.4158595247 0.116E-03 1.7940460892 0.1251066236 100.7917
========== ================= =========== =============== =============== =================
n_d = 1466
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.095184 GB ] [ VIRT MEM : 32.109844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 863.612996 s ] [ CPU TIME: 53158.661371 s ] <<<<< ..
* Number of generators 1466
.. >>>>> [ RES MEM : 25.095184 GB ] [ VIRT MEM : 32.109844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 863.613279 s ] [ CPU TIME: 53158.679244 s ] <<<<< ..
* Number of selectors 1466
* Number of comb teeth 62
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4124514963299363
Summary at N_det = 1466
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.97220776
# PT2 -0.44365176 0.00011558
# rPT2 -0.39431975 0.00010273
#
# E+PT2 -154.41585952 0.00011558
# E+rPT2 -154.36652751 0.00010273
# ============ =============================
N_det = 1466
N_states = 1
N_sop = 343
* State 1
< S^2 > = -9.282202035567177E-013
E = -153.972207762968
Variance = 1.79404608924572
PT norm = 0.353704147049842
PT2 = -0.443651761736161
rPT2 = -0.394319749270284
E+PT2 = -154.415859524704 +/- 1.155829902247563E-004
E+rPT2 = -154.366527512238 +/- 1.027306992921171E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.298876098199
Vee = 148.948333758297
Vecp = 0.000000000000000E+000
T = 153.854864769982
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4393 -154.41505168
-0.4814 -154.40703563
-0.5135 -154.40575548
-0.5362 -154.40828490
-0.5543 -154.41063674
-0.5657 -154.41424024
-0.5890 -154.41640140
=========== ===================
* Number of unique alpha determinants 741
* Number of unique beta determinants 741
.. >>>>> [ RES MEM : 25.095531 GB ] [ VIRT MEM : 32.109844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 863.682850 s ] [ CPU TIME: 53162.950315 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2933
* Number of threads for diagonalization 72
* Memory(Gb) 0.7397480309009552E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9723332286 0.000082 0.226E-01
2 -154.0260782776 0.000010 0.190E-02
3 -154.0269727488 0.000003 0.112E-03
4 -154.0270923655 0.000001 0.370E-05
5 -154.0270979456 0.000000 0.219E-06
6 -154.0270982219 0.000000 0.785E-08
7 -154.0270982345 0.000000 0.175E-09
8 -154.0270982348 -0.000000 0.510E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 25.087395 GB ] [ VIRT MEM : 32.101280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 863.757661 s ] [ CPU TIME: 53168.045145 s ] <<<<< ..
.. >>>>> [ RES MEM : 25.087395 GB ] [ VIRT MEM : 32.101280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 863.758013 s ] [ CPU TIME: 53168.070200 s ] <<<<< ..
* Energy of state 1 -154.0270982348342
* S^2 of state 1 -0.2086977014895914E-11
* Saved determinants 2933
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.089191 GB ] [ VIRT MEM : 32.105190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 864.082495 s ] [ CPU TIME: 53186.897032 s ] <<<<< ..
* Number of generators 2931
.. >>>>> [ RES MEM : 25.089191 GB ] [ VIRT MEM : 32.105190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 864.082795 s ] [ CPU TIME: 53186.918445 s ] <<<<< ..
* Number of selectors 2931
* Number of comb teeth 79
* pt2_n_tasks_max 1
* PT2 Energy denominator -154.0270982348342
.. >>>>> [ RES MEM : 25.089191 GB ] [ VIRT MEM : 32.105190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 864.092668 s ] [ CPU TIME: 53187.616164 s ] <<<<< ..
* Number of generators 2931
.. >>>>> [ RES MEM : 25.089191 GB ] [ VIRT MEM : 32.105190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 864.092974 s ] [ CPU TIME: 53187.637876 s ] <<<<< ..
* Number of selectors 2931
* Number of comb teeth 79
* pt2_n_tasks_max 1
* Number of tasks 2931
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1106921746209264
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.4071806023 0.190E-03 1.6480777178 0.0983003380 178.6341
20 -154.4067168716 0.114E-03 1.6460030728 0.0981700696 184.5953
21 -154.4066921404 0.111E-03 1.6459274305 0.0981627641 185.9812
========== ================= =========== =============== =============== =================
n_d = 2933
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.058033 GB ] [ VIRT MEM : 32.064434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1050.115742 s ] [ CPU TIME: 66301.117580 s ] <<<<< ..
* Number of generators 2931
.. >>>>> [ RES MEM : 25.058033 GB ] [ VIRT MEM : 32.064434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1050.115993 s ] [ CPU TIME: 66301.134193 s ] <<<<< ..
* Number of selectors 2931
* Number of comb teeth 79
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4896939718354530
Summary at N_det = 2933
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.02709823
# PT2 -0.37958771 0.00010633
# rPT2 -0.34565960 0.00009683
#
# E+PT2 -154.40668594 0.00010633
# E+rPT2 -154.37275783 0.00009683
# ============ =============================
N_det = 2933
N_states = 1
N_sop = 660
* State 1
< S^2 > = -2.086977014895914E-012
E = -154.027098234834
Variance = 1.64607072626623
PT norm = 0.313296490890697
PT2 = -0.379587707849710
rPT2 = -0.345659596858243
E+PT2 = -154.406685942684 +/- 1.063308648241252E-004
E+rPT2 = -154.372757831692 +/- 9.682685479174577E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.303882295662
Vee = 148.870653302597
Vecp = 0.000000000000000E+000
T = 153.882660951279
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3943 -154.41701519
-0.4393 -154.41616237
-0.4814 -154.41158755
-0.5135 -154.40979526
-0.5362 -154.41067102
-0.5543 -154.41184831
-0.5657 -154.41405459
=========== ===================
* Number of unique alpha determinants 1347
* Number of unique beta determinants 1347
.. >>>>> [ RES MEM : 25.053020 GB ] [ VIRT MEM : 32.058506 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1050.230741 s ] [ CPU TIME: 66308.570447 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5871
* Number of threads for diagonalization 72
* Memory(Gb) 0.1405933499336243E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0271340825 0.000021 0.203E-01
2 -154.0835010505 0.000004 0.107E-02
3 -154.0842560469 0.000001 0.114E-03
4 -154.0843585263 0.000000 0.234E-05
5 -154.0843624272 0.000000 0.138E-06
6 -154.0843626512 0.000000 0.730E-08
7 -154.0843626649 0.000000 0.334E-09
8 -154.0843626656 0.000000 0.125E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 25.059353 GB ] [ VIRT MEM : 32.063778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1050.486115 s ] [ CPU TIME: 66326.389161 s ] <<<<< ..
.. >>>>> [ RES MEM : 25.057819 GB ] [ VIRT MEM : 32.061142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1050.486648 s ] [ CPU TIME: 66326.427090 s ] <<<<< ..
* Energy of state 1 -154.0843626655511
* S^2 of state 1 0.7562686792227143E-11
* Saved determinants 5871
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.057819 GB ] [ VIRT MEM : 32.061142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1050.797288 s ] [ CPU TIME: 66339.520781 s ] <<<<< ..
* Number of generators 5861
.. >>>>> [ RES MEM : 25.057819 GB ] [ VIRT MEM : 32.061142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1050.797585 s ] [ CPU TIME: 66339.542028 s ] <<<<< ..
* Number of selectors 5861
* Number of comb teeth 92
* pt2_n_tasks_max 1
* PT2 Energy denominator -154.0843626655511
.. >>>>> [ RES MEM : 25.056084 GB ] [ VIRT MEM : 32.060524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1050.808266 s ] [ CPU TIME: 66340.275579 s ] <<<<< ..
* Number of generators 5861
.. >>>>> [ RES MEM : 25.056084 GB ] [ VIRT MEM : 32.060524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1050.808559 s ] [ CPU TIME: 66340.296372 s ] <<<<< ..
* Number of selectors 5861
* Number of comb teeth 92
* pt2_n_tasks_max 1
* Number of tasks 5861
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1806003953143954
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3999717954 0.747E-03 1.4703023219 0.0749416691 349.3961
34 -154.4000025915 0.110E-03 1.4711577026 0.0749084954 351.8078
35 -154.3999922384 0.109E-03 1.4710668197 0.0749073916 356.7115
36 -154.3999972642 0.118E-03 1.4711065261 0.0749081814 363.3365
========== ================= =========== =============== =============== =================
n_d = 5871
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.211086 GB ] [ VIRT MEM : 32.203342 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1416.631809 s ] [ CPU TIME: 92556.756991 s ] <<<<< ..
* Number of generators 5861
.. >>>>> [ RES MEM : 25.211086 GB ] [ VIRT MEM : 32.203342 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1416.632116 s ] [ CPU TIME: 92556.780269 s ] <<<<< ..
* Number of selectors 5861
* Number of comb teeth 92
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5698413844909012
Summary at N_det = 5871
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.08436267
# PT2 -0.31561113 0.00010952
# rPT2 -0.29361764 0.00010189
#
# E+PT2 -154.39997379 0.00010952
# E+rPT2 -154.37798031 0.00010189
# ============ =============================
N_det = 5871
N_states = 1
N_sop = 1265
* State 1
< S^2 > = 7.562686792227143E-012
E = -154.084362665551
Variance = 1.47095081059692
PT norm = 0.273688129275503
PT2 = -0.315611127311783
rPT2 = -0.293617641471550
E+PT2 = -154.399973792863 +/- 1.095220553772197E-004
E+rPT2 = -154.377980307023 +/- 1.018899677678608E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.356056840506
Vee = 148.812387086683
Vecp = 0.000000000000000E+000
T = 153.935837281320
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3457 -154.40744520
-0.3943 -154.41155205
-0.4393 -154.41286240
-0.4814 -154.41106206
-0.5135 -154.41005626
-0.5362 -154.41058268
-0.5543 -154.41136640
=========== ===================
* Number of unique alpha determinants 2419
* Number of unique beta determinants 2419
.. >>>>> [ RES MEM : 25.213001 GB ] [ VIRT MEM : 32.199432 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1416.739478 s ] [ CPU TIME: 92564.338071 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 11744
* Number of threads for diagonalization 72
* Memory(Gb) 0.2674017846584320E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0843913788 0.000015 0.171E-01
2 -154.1393482616 0.000003 0.897E-03
3 -154.1401681471 0.000001 0.128E-03
4 -154.1402904607 0.000000 0.320E-05
5 -154.1402961598 0.000000 0.231E-06
6 -154.1402965151 0.000000 0.131E-07
7 -154.1402965384 0.000000 0.690E-09
8 -154.1402965398 0.000000 0.309E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 25.224888 GB ] [ VIRT MEM : 32.212589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1417.120117 s ] [ CPU TIME: 92591.297020 s ] <<<<< ..
.. >>>>> [ RES MEM : 25.221729 GB ] [ VIRT MEM : 32.207329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1417.120995 s ] [ CPU TIME: 92591.359597 s ] <<<<< ..
* Energy of state 1 -154.1402965397545
* S^2 of state 1 0.2369096426170144E-10
* Saved determinants 11744
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.216625 GB ] [ VIRT MEM : 32.199432 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1417.603526 s ] [ CPU TIME: 92609.504224 s ] <<<<< ..
* Number of generators 11732
.. >>>>> [ RES MEM : 25.216625 GB ] [ VIRT MEM : 32.199432 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1417.603872 s ] [ CPU TIME: 92609.529000 s ] <<<<< ..
* Number of selectors 11732
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -154.1402965397545
.. >>>>> [ RES MEM : 25.219658 GB ] [ VIRT MEM : 32.202950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1417.618152 s ] [ CPU TIME: 92610.539865 s ] <<<<< ..
* Number of generators 11732
.. >>>>> [ RES MEM : 25.219658 GB ] [ VIRT MEM : 32.202950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1417.618468 s ] [ CPU TIME: 92610.563092 s ] <<<<< ..
* Number of selectors 11732
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 12051
* Number of fragmented tasks 319
* Number of threads for PT2 72
* Memory (Gb) 0.3203820721805096
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3956706181 0.318E-03 1.2806640664 0.0558001654 347.8799
19 -154.3954184995 0.263E-03 1.2772606780 0.0558309099 355.1291
20 -154.3955132610 0.226E-03 1.2782293752 0.0558331373 369.3088
========== ================= =========== =============== =============== =================
n_d = 11744
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.444027 GB ] [ VIRT MEM : 32.413647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1795.494566 s ] [ CPU TIME: 119714.996220 s ] <<<<< ..
* Number of generators 11732
.. >>>>> [ RES MEM : 25.444027 GB ] [ VIRT MEM : 32.413647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1795.494899 s ] [ CPU TIME: 119715.020331 s ] <<<<< ..
* Number of selectors 11732
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6479052431579693
Summary at N_det = 11744
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.14029654
# PT2 -0.25527232 0.00022243
# rPT2 -0.24177241 0.00021066
#
# E+PT2 -154.39556886 0.00022243
# E+rPT2 -154.38206895 0.00021066
# ============ =============================
N_det = 11744
N_states = 1
N_sop = 2474
* State 1
< S^2 > = 2.369096426170144E-011
E = -154.140296539755
Variance = 1.27870349764487
PT norm = 0.236299155448768
PT2 = -0.255272321922545
rPT2 = -0.241772405777806
E+PT2 = -154.395568861677 +/- 2.224265484043863E-004
E+rPT2 = -154.382068945532 +/- 2.106636603278081E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.373491863181
Vee = 148.742945610919
Vecp = 0.000000000000000E+000
T = 153.966779905555
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2936 -154.40113569
-0.3457 -154.40392635
-0.3943 -154.40721814
-0.4393 -154.40905510
-0.4814 -154.40869854
-0.5135 -154.40840049
-0.5362 -154.40893927
=========== ===================
* Number of unique alpha determinants 4541
* Number of unique beta determinants 4541
.. >>>>> [ RES MEM : 25.448074 GB ] [ VIRT MEM : 32.413647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1795.685444 s ] [ CPU TIME: 119728.555223 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 23489
* Number of threads for diagonalization 72
* Memory(Gb) 0.5200014263391495E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1402976399 0.000001 0.125E-01
2 -154.1863730769 0.000001 0.532E-03
3 -154.1871401343 0.000000 0.117E-03
4 -154.1872358345 0.000000 0.314E-05
5 -154.1872425903 0.000000 0.195E-06
6 -154.1872429652 0.000000 0.164E-07
7 -154.1872429968 0.000000 0.114E-08
8 -154.1872429994 0.000000 0.783E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 25.471931 GB ] [ VIRT MEM : 32.440399 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1796.671348 s ] [ CPU TIME: 119799.360753 s ] <<<<< ..
.. >>>>> [ RES MEM : 25.451992 GB ] [ VIRT MEM : 32.413647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1796.674331 s ] [ CPU TIME: 119799.575493 s ] <<<<< ..
* Energy of state 1 -154.1872429993915
* S^2 of state 1 0.9312606448581053E-11
* Saved determinants 23489
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.455891 GB ] [ VIRT MEM : 32.413647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1797.503745 s ] [ CPU TIME: 119833.520357 s ] <<<<< ..
* Number of generators 23431
.. >>>>> [ RES MEM : 25.455891 GB ] [ VIRT MEM : 32.413647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1797.504120 s ] [ CPU TIME: 119833.547577 s ] <<<<< ..
* Number of selectors 23431
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -154.1872429993915
.. >>>>> [ RES MEM : 25.461975 GB ] [ VIRT MEM : 32.420650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1797.522992 s ] [ CPU TIME: 119834.902433 s ] <<<<< ..
* Number of generators 23431
.. >>>>> [ RES MEM : 25.461975 GB ] [ VIRT MEM : 32.420650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1797.523333 s ] [ CPU TIME: 119834.927690 s ] <<<<< ..
* Number of selectors 23431
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 24113
* Number of fragmented tasks 341
* Number of threads for PT2 72
* Memory (Gb) 0.5998832410946489
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3922638653 0.710E-03 1.0922504343 0.0419369340 465.3763
19 -154.3930595718 0.284E-03 1.0962320738 0.0420844579 499.3719
20 -154.3930325374 0.271E-03 1.0959524985 0.0420819050 503.3365
21 -154.3930021644 0.267E-03 1.0958262442 0.0420727159 505.4570
22 -154.3929619823 0.258E-03 1.0956636954 0.0420625612 520.5108
23 -154.3930734469 0.271E-03 1.0963725643 0.0420799944 528.9923
24 -154.3930949628 0.251E-03 1.0966229737 0.0420801989 540.8927
========== ================= =========== =============== =============== =================
n_d = 23489
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.881187 GB ] [ VIRT MEM : 32.755287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2345.096563 s ] [ CPU TIME: 159117.656905 s ] <<<<< ..
* Number of generators 23431
.. >>>>> [ RES MEM : 25.881187 GB ] [ VIRT MEM : 32.755287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2345.096913 s ] [ CPU TIME: 159117.682348 s ] <<<<< ..
* Number of selectors 23431
* 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 0.7134543165641264
Summary at N_det = 23489
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.18724300
# PT2 -0.20585196 0.00025092
# rPT2 -0.19753946 0.00024079
#
# E+PT2 -154.39309496 0.00025092
# E+rPT2 -154.38478246 0.00024079
# ============ =============================
N_det = 23489
N_states = 1
N_sop = 4865
* State 1
< S^2 > = 9.312606448581053E-012
E = -154.187242999392
Variance = 1.09662297365501
PT norm = 0.205134587184010
PT2 = -0.205851963378456
rPT2 = -0.197539463472982
E+PT2 = -154.393094962770 +/- 2.509175492064178E-004
E+rPT2 = -154.384782462865 +/- 2.407852576808547E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.383578289624
Vee = 148.681514037232
Vecp = 0.000000000000000E+000
T = 153.991351446049
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2418 -154.39690073
-0.2936 -154.39896329
-0.3457 -154.40129967
-0.3943 -154.40400580
-0.4393 -154.40584836
-0.4814 -154.40613426
-0.5135 -154.40624947
=========== ===================
* Number of unique alpha determinants 8781
* Number of unique beta determinants 8781
.. >>>>> [ RES MEM : 25.890144 GB ] [ VIRT MEM : 32.755287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2345.628931 s ] [ CPU TIME: 159155.617477 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 46982
* Number of threads for diagonalization 72
* Memory(Gb) 0.1025057956576347
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1872470634 0.000002 0.835E-02
2 -154.2217346893 0.000001 0.285E-03
3 -154.2223964178 0.000000 0.554E-04
4 -154.2224476179 0.000000 0.392E-05
5 -154.2224541320 0.000000 0.298E-06
6 -154.2224547898 0.000000 0.379E-07
7 -154.2224548904 0.000000 0.665E-08
8 -154.2224549110 0.000000 0.107E-08
9 -154.2224549145 0.000000 0.165E-09
10 -154.2224549150 0.000000 0.238E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 25.946960 GB ] [ VIRT MEM : 32.822529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2349.682758 s ] [ CPU TIME: 159446.753598 s ] <<<<< ..
.. >>>>> [ RES MEM : 25.924042 GB ] [ VIRT MEM : 32.790295 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2349.686426 s ] [ CPU TIME: 159447.017595 s ] <<<<< ..
* Energy of state 1 -154.2224549149610
* S^2 of state 1 0.2683951083135415E-11
* Saved determinants 46982
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.906078 GB ] [ VIRT MEM : 32.768806 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2350.966690 s ] [ CPU TIME: 159492.964688 s ] <<<<< ..
* Number of generators 46846
.. >>>>> [ RES MEM : 25.906078 GB ] [ VIRT MEM : 32.768806 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2350.967155 s ] [ CPU TIME: 159492.998539 s ] <<<<< ..
* Number of selectors 46846
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -154.2224549149610
.. >>>>> [ RES MEM : 25.916092 GB ] [ VIRT MEM : 32.779301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2350.998948 s ] [ CPU TIME: 159495.281234 s ] <<<<< ..
* Number of generators 46846
.. >>>>> [ RES MEM : 25.916092 GB ] [ VIRT MEM : 32.779301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2350.999339 s ] [ CPU TIME: 159495.310202 s ] <<<<< ..
* Number of selectors 46846
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 52611
* Number of fragmented tasks 4739
* Number of threads for PT2 72
* Memory (Gb) 1.158957341387868
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3903146152 0.108E-02 0.9380605878 0.0326826789 551.6133
13 -154.3918643070 0.492E-03 0.9438161356 0.0330660552 557.2092
14 -154.3918840320 0.456E-03 0.9439656097 0.0330683324 569.4111
15 -154.3917859304 0.405E-03 0.9436158641 0.0330407654 593.7602
17 -154.3917504335 0.356E-03 0.9432325137 0.0330402659 615.2231
18 -154.3917378191 0.345E-03 0.9433111061 0.0330319839 640.6133
19 -154.3916612013 0.335E-03 0.9428874448 0.0330186659 684.5751
20 -154.3916498643 0.321E-03 0.9429464616 0.0330111311 706.8522
23 -154.3914551500 0.274E-03 0.9419788282 0.0329687496 726.5234
========== ================= =========== =============== =============== =================
n_d = 46982
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 26.909397 GB ] [ VIRT MEM : 33.623688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3092.544132 s ] [ CPU TIME: 212698.616089 s ] <<<<< ..
* Number of generators 46846
.. >>>>> [ RES MEM : 26.909397 GB ] [ VIRT MEM : 33.623688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3092.544532 s ] [ CPU TIME: 212698.645484 s ] <<<<< ..
* Number of selectors 46846
* 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 0.7631162527181412
Summary at N_det = 46982
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.22245491
# PT2 -0.16900024 0.00027374
# rPT2 -0.16360634 0.00026500
#
# E+PT2 -154.39145515 0.00027374
# E+rPT2 -154.38606125 0.00026500
# ============ =============================
N_det = 46982
N_states = 1
N_sop = 9280
* State 1
< S^2 > = 2.683951083135415E-012
E = -154.222454914961
Variance = 0.941978828173847
PT norm = 0.181572987063293
PT2 = -0.169000235059581
rPT2 = -0.163606338642807
E+PT2 = -154.391455150021 +/- 2.737368791322253E-004
E+rPT2 = -154.386061253604 +/- 2.650001553580274E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.375531607219
Vee = 148.620365389607
Vecp = 0.000000000000000E+000
T = 154.009241495700
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1975 -154.39222686
-0.2418 -154.39467087
-0.2936 -154.39681483
-0.3457 -154.39898318
-0.3943 -154.40136059
-0.4393 -154.40312740
-0.4814 -154.40371583
=========== ===================
* Number of unique alpha determinants 17112
* Number of unique beta determinants 17112
.. >>>>> [ RES MEM : 26.933590 GB ] [ VIRT MEM : 33.647148 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3094.108538 s ] [ CPU TIME: 212810.271708 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 94001
* Number of threads for diagonalization 72
* Memory(Gb) 0.2028809078037739
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.2224551728 0.000000 0.562E-02
2 -154.2471753637 0.000001 0.248E-03
3 -154.2477915934 0.000000 0.219E-04
4 -154.2478441762 0.000000 0.348E-05
5 -154.2478510332 0.000000 0.465E-06
6 -154.2478519121 0.000000 0.540E-07
7 -154.2478520437 0.000000 0.467E-08
8 -154.2478520568 0.000000 0.464E-09
9 -154.2478520582 0.000000 0.526E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 27.040092 GB ] [ VIRT MEM : 33.770432 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3106.772876 s ] [ CPU TIME: 213719.825748 s ] <<<<< ..
.. >>>>> [ RES MEM : 26.998119 GB ] [ VIRT MEM : 33.706459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3106.778801 s ] [ CPU TIME: 213720.252838 s ] <<<<< ..
* Energy of state 1 -154.2478520582279
* S^2 of state 1 0.1266614689371153E-10
* Saved determinants 94001
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 26.952007 GB ] [ VIRT MEM : 33.658352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3109.031681 s ] [ CPU TIME: 213786.203925 s ] <<<<< ..
* Number of generators 93512
.. >>>>> [ RES MEM : 26.952007 GB ] [ VIRT MEM : 33.658352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3109.032223 s ] [ CPU TIME: 213786.242888 s ] <<<<< ..
* Number of selectors 93512
* Number of comb teeth 100
* pt2_n_tasks_max 10
* PT2 Energy denominator -154.2478520582279
.. >>>>> [ RES MEM : 26.984413 GB ] [ VIRT MEM : 33.686680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3109.092414 s ] [ CPU TIME: 213790.505013 s ] <<<<< ..
* Number of generators 93512
.. >>>>> [ RES MEM : 26.984413 GB ] [ VIRT MEM : 33.686680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3109.093034 s ] [ CPU TIME: 213790.549518 s ] <<<<< ..
* Number of selectors 93512
* Number of comb teeth 100
* pt2_n_tasks_max 10
* Number of tasks 107377
* Number of fragmented tasks 5676
* Number of threads for PT2 72
* Memory (Gb) 2.277922199070454
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3890773668 0.175E-02 0.8153639414 0.0265896897 485.5392
6 -154.3903557692 0.103E-02 0.8224049250 0.0268483642 531.4083
7 -154.3903368904 0.902E-03 0.8215733674 0.0268712549 572.2016
8 -154.3901070883 0.804E-03 0.8197946103 0.0268404103 626.7256
9 -154.3901883667 0.749E-03 0.8195474091 0.0268696122 656.0797
10 -154.3901251526 0.659E-03 0.8189698474 0.0268590209 757.3588
12 -154.3901880747 0.558E-03 0.8197255283 0.0268690811 761.7436
13 -154.3901548022 0.513E-03 0.8197820120 0.0268565305 779.4617
14 -154.3902221421 0.500E-03 0.8207534955 0.0268483347 837.5716
15 -154.3901266656 0.475E-03 0.8198198242 0.0268429813 882.1026
18 -154.3904642465 0.443E-03 0.8208612870 0.0269246251 888.7678
19 -154.3905157886 0.422E-03 0.8212615085 0.0269327926 932.6056
20 -154.3905574905 0.399E-03 0.8210653281 0.0269571057 987.0046
22 -154.3905129849 0.374E-03 0.8207160669 0.0269491241 1022.2297
23 -154.3905773583 0.363E-03 0.8211039960 0.0269615267 1047.3399
24 -154.3904874513 0.359E-03 0.8205963844 0.0269465263 1058.1086
26 -154.3903905924 0.323E-03 0.8197481057 0.0269345588 1155.3526
28 -154.3905206061 0.309E-03 0.8203129221 0.0269615826 1193.4086
29 -154.3904892211 0.279E-03 0.8201470441 0.0269584576 1229.7726
31 -154.3905765089 0.280E-03 0.8207718266 0.0269720071 1265.7354
32 -154.3904759233 0.290E-03 0.8200889782 0.0269565958 1298.8115
========== ================= =========== =============== =============== =================
n_d = 94001
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 28.151791 GB ] [ VIRT MEM : 34.565804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4408.342153 s ] [ CPU TIME: 306997.943867 s ] <<<<< ..
* Number of generators 93512
.. >>>>> [ RES MEM : 28.151791 GB ] [ VIRT MEM : 34.565804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4408.342660 s ] [ CPU TIME: 306997.980612 s ] <<<<< ..
* Number of selectors 93512
* Number of comb teeth 100
* pt2_n_tasks_max 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7990227577614317
Summary at N_det = 94001
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.24785206
# PT2 -0.14270516 0.00028621
# rPT2 -0.13895752 0.00027869
#
# E+PT2 -154.39055722 0.00028621
# E+rPT2 -154.38680957 0.00027869
# ============ =============================
N_det = 94001
N_states = 1
N_sop = 17235
* State 1
< S^2 > = 1.266614689371153E-011
E = -154.247852058228
Variance = 0.820572937451977
PT norm = 0.164224695447709
PT2 = -0.142705164896991
rPT2 = -0.138957515364329
E+PT2 = -154.390557223125 +/- 2.862056244417534E-004
E+rPT2 = -154.386809573592 +/- 2.786894397580484E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.405310658255
Vee = 148.586327826683
Vecp = 0.000000000000000E+000
T = 154.047660966392
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1636 -154.39102822
-0.1975 -154.39168398
-0.2418 -154.39349317
-0.2936 -154.39539184
-0.3457 -154.39733837
-0.3943 -154.39944006
-0.4393 -154.40108069
=========== ===================
* Number of unique beta determinants 32481
* Number of unique alpha determinants 32481
.. >>>>> [ RES MEM : 28.287685 GB ] [ VIRT MEM : 34.727150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4413.240361 s ] [ CPU TIME: 307348.966974 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 188005
* Number of threads for diagonalization 72
* Memory(Gb) 0.3976854607462883
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.2478522039 0.000000 0.395E-02
2 -154.2653185958 0.000001 0.287E-03
3 -154.2658530807 0.000000 0.481E-04
4 -154.2659402298 0.000000 0.121E-04
5 -154.2659610682 0.000000 0.226E-05
6 -154.2659649973 0.000000 0.193E-06
7 -154.2659656320 0.000000 0.205E-07
8 -154.2659656903 0.000000 0.267E-08
9 -154.2659656973 0.000000 0.385E-09
10 -154.2659656984 0.000000 0.553E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 28.486198 GB ] [ VIRT MEM : 34.963745 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4458.536519 s ] [ CPU TIME: 310588.618624 s ] <<<<< ..
.. >>>>> [ RES MEM : 28.393879 GB ] [ VIRT MEM : 34.836784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4458.551484 s ] [ CPU TIME: 310589.693837 s ] <<<<< ..
* Energy of state 1 -154.2659656983578
* S^2 of state 1 0.1847684696791703E-10
* Saved determinants 188005
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 28.280415 GB ] [ VIRT MEM : 34.721455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4462.688391 s ] [ CPU TIME: 310680.067317 s ] <<<<< ..
* Number of generators 186737
.. >>>>> [ RES MEM : 28.280415 GB ] [ VIRT MEM : 34.721455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4462.689144 s ] [ CPU TIME: 310680.121943 s ] <<<<< ..
* Number of selectors 186737
* Number of comb teeth 100
* pt2_n_tasks_max 19
* PT2 Energy denominator -154.2659656983578
.. >>>>> [ RES MEM : 28.344521 GB ] [ VIRT MEM : 34.786663 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4462.829080 s ] [ CPU TIME: 310690.171675 s ] <<<<< ..
* Number of generators 186737
.. >>>>> [ RES MEM : 28.344521 GB ] [ VIRT MEM : 34.786663 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4462.829811 s ] [ CPU TIME: 310690.223899 s ] <<<<< ..
* Number of selectors 186737
* Number of comb teeth 100
* pt2_n_tasks_max 19
* Number of tasks 211901
* Number of fragmented tasks 6503
* Number of threads for PT2 72
* Memory (Gb) 4.515004150532186
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3911437593 0.449E-03 0.7399399056 0.0229609934 583.2394
4 -154.3902073539 0.102E-02 0.7344800071 0.0227812795 667.8674
5 -154.3905787985 0.880E-03 0.7347443610 0.0228952360 751.5774
6 -154.3906788113 0.717E-03 0.7356256010 0.0229005240 865.8064
8 -154.3906781014 0.599E-03 0.7363957789 0.0228787354 1012.2055
9 -154.3903655186 0.658E-03 0.7342604384 0.0228276979 1088.4894
12 -154.3903215467 0.489E-03 0.7344318970 0.0228085075 1096.5632
13 -154.3903097365 0.449E-03 0.7342488461 0.0228107793 1148.0924
14 -154.3901762358 0.437E-03 0.7334265649 0.0227915588 1243.3854
15 -154.3904143604 0.473E-03 0.7349474115 0.0228331428 1279.3027
18 -154.3903705122 0.422E-03 0.7337065708 0.0228496764 1329.2354
19 -154.3903221747 0.402E-03 0.7330747119 0.0228518488 1416.7714
20 -154.3903302450 0.377E-03 0.7331980524 0.0228487269 1455.8463
21 -154.3902332907 0.372E-03 0.7323516224 0.0228378585 1471.0726
22 -154.3902413863 0.354E-03 0.7325378815 0.0228350748 1539.2556
24 -154.3902845062 0.317E-03 0.7322373611 0.0228615216 1625.1635
27 -154.3901393248 0.321E-03 0.7312383937 0.0228428406 1664.7655
28 -154.3901501337 0.309E-03 0.7312980179 0.0228435575 1701.5405
29 -154.3902482059 0.303E-03 0.7320326666 0.0228572907 1764.9819
30 -154.3901768803 0.303E-03 0.7315561616 0.0228488034 1846.6356
32 -154.3901239562 0.281E-03 0.7312704487 0.0228383483 1858.7225
33 -154.3901808352 0.278E-03 0.7316856554 0.0228460487 1878.4524
34 -154.3901655690 0.274E-03 0.7317905274 0.0228379214 1970.4414
35 -154.3901458292 0.266E-03 0.7317559403 0.0228330686 1985.8365
36 -154.3901122203 0.263E-03 0.7316112008 0.0228256082 2021.5355
37 -154.3901492312 0.259E-03 0.7320635179 0.0228262887 2025.5204
39 -154.3901301434 0.239E-03 0.7320535300 0.0228206330 2125.8584
41 -154.3902406976 0.226E-03 0.7331214825 0.0228298101 2134.3886
42 -154.3902506542 0.221E-03 0.7331612283 0.0228319996 2197.6512
43 -154.3902495027 0.216E-03 0.7332723218 0.0228288316 2372.8303
========== ================= =========== =============== =============== =================
n_d = 188005
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 30.193653 GB ] [ VIRT MEM : 36.082703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6836.434540 s ] [ CPU TIME: 480983.519425 s ] <<<<< ..
* Number of generators 186737
.. >>>>> [ RES MEM : 30.193653 GB ] [ VIRT MEM : 36.082703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6836.435275 s ] [ CPU TIME: 480983.571961 s ] <<<<< ..
* Number of selectors 186737
* Number of comb teeth 100
* pt2_n_tasks_max 19
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8244267750422062
Summary at N_det = 188005
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.26596570
# PT2 -0.12428380 0.00021556
# rPT2 -0.12150988 0.00021075
#
# E+PT2 -154.39024950 0.00021556
# E+rPT2 -154.38747557 0.00021075
# ============ =============================
N_det = 188005
N_states = 1
N_sop = 30646
* State 1
< S^2 > = 1.847684696791703E-011
E = -154.265965698358
Variance = 0.733272321760946
PT norm = 0.151092129517828
PT2 = -0.124283804328350
rPT2 = -0.121509875834907
E+PT2 = -154.390249502686 +/- 2.155616659144294E-004
E+rPT2 = -154.387475574193 +/- 2.107504787255148E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.427227808400
Vee = 148.561483542544
Vecp = 0.000000000000000E+000
T = 154.076308760546
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1390 -154.39211377
-0.1636 -154.39150109
-0.1975 -154.39171929
-0.2418 -154.39302122
-0.2936 -154.39461312
-0.3457 -154.39631839
-0.3943 -154.39817233
=========== ===================
* Number of unique beta determinants 59455
* Number of unique alpha determinants 59455
.. >>>>> [ RES MEM : 30.274330 GB ] [ VIRT MEM : 36.218536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6850.863971 s ] [ CPU TIME: 482008.967453 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 376044
* Number of threads for diagonalization 72
* Memory(Gb) 0.7701587378978729
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.2659657055 0.000000 0.298E-02
2 -154.2791530430 0.000000 0.272E-03
3 -154.2795747319 0.000000 0.610E-04
4 -154.2796756234 0.000001 0.131E-04
5 -154.2797081431 0.000000 0.293E-05
6 -154.2797153846 0.000000 0.489E-06
7 -154.2797168401 0.000000 0.663E-07
8 -154.2797170051 0.000000 0.732E-08
9 -154.2797170267 0.000000 0.116E-08
10 -154.2797170298 0.000000 0.203E-09
11 -154.2797170303 0.000000 0.339E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 30.695705 GB ] [ VIRT MEM : 36.699169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7004.227607 s ] [ CPU TIME: 492832.707531 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.326088 GB ] [ VIRT MEM : 36.277771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7004.271775 s ] [ CPU TIME: 492835.880428 s ] <<<<< ..
* Energy of state 1 -154.2797170303456
* S^2 of state 1 0.1421920997607950E-10
* Saved determinants 376044
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 30.329739 GB ] [ VIRT MEM : 36.277771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7012.161694 s ] [ CPU TIME: 492977.121007 s ] <<<<< ..
* Number of generators 373120
.. >>>>> [ RES MEM : 30.329739 GB ] [ VIRT MEM : 36.277771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7012.162888 s ] [ CPU TIME: 492977.207363 s ] <<<<< ..
* Number of selectors 373120
* Number of comb teeth 100
* pt2_n_tasks_max 38
* PT2 Energy denominator -154.2797170303456
.. >>>>> [ RES MEM : 30.423683 GB ] [ VIRT MEM : 36.358337 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7012.440622 s ] [ CPU TIME: 492997.153564 s ] <<<<< ..
* Number of generators 373120
.. >>>>> [ RES MEM : 30.423683 GB ] [ VIRT MEM : 36.358337 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7012.441766 s ] [ CPU TIME: 492997.236283 s ] <<<<< ..
* Number of selectors 373120
* Number of comb teeth 100
* pt2_n_tasks_max 38
* Number of tasks 421750
* Number of fragmented tasks 7230
* Number of threads for PT2 72
* Memory (Gb) 8.989939802885056
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3923119561 0.314E-02 0.6772625572 0.0202136127 972.1080
4 -154.3915311582 0.225E-02 0.6727629395 0.0200690321 1158.8320
6 -154.3914438438 0.169E-02 0.6721682821 0.0200620332 1270.3351
7 -154.3918581783 0.150E-02 0.6739655065 0.0201539037 1388.8069
8 -154.3915535105 0.133E-02 0.6722710437 0.0200919234 1464.8188
9 -154.3914387425 0.116E-02 0.6714624893 0.0200767495 1656.1301
12 -154.3917857315 0.858E-03 0.6742576612 0.0201171814 1718.8551
13 -154.3917192646 0.790E-03 0.6739183207 0.0201038865 1729.9631
14 -154.3917252094 0.730E-03 0.6742934125 0.0200919677 1951.6533
15 -154.3916410150 0.699E-03 0.6741717913 0.0200660560 1954.9930
18 -154.3915134889 0.690E-03 0.6734934993 0.0200416277 2057.2679
19 -154.3916353081 0.664E-03 0.6741626200 0.0200636876 2357.2974
25 -154.3915967988 0.569E-03 0.6739652277 0.0200621506 2367.9690
27 -154.3914514057 0.574E-03 0.6731934651 0.0200319301 2583.1560
29 -154.3914118444 0.560E-03 0.6733649838 0.0200102914 2688.6531
30 -154.3914188458 0.541E-03 0.6732286592 0.0200159174 2739.1220
32 -154.3913505459 0.505E-03 0.6729904338 0.0200000983 2829.4450
34 -154.3913498194 0.474E-03 0.6729167104 0.0200004703 2944.9320
35 -154.3913457909 0.441E-03 0.6731051615 0.0199932743 2957.3580
37 -154.3913683941 0.415E-03 0.6734011666 0.0199931777 3175.1216
41 -154.3913033855 0.347E-03 0.6732389120 0.0199768561 3209.0551
42 -154.3912472596 0.348E-03 0.6730846299 0.0199616851 3303.3010
43 -154.3911777026 0.347E-03 0.6726961893 0.0199495785 3308.8692
44 -154.3912038340 0.344E-03 0.6731205328 0.0199469497 3350.4665
45 -154.3911650897 0.330E-03 0.6729168132 0.0199391132 3406.7280
47 -154.3912408061 0.332E-03 0.6732716461 0.0199545084 3689.9070
54 -154.3911589402 0.293E-03 0.6727398162 0.0199394631 3932.1983
64 -154.3911582100 0.259E-03 0.6725607660 0.0199445868 3998.2060
69 -154.3911355270 0.242E-03 0.6726970133 0.0199336089 4004.7890
70 -154.3912098354 0.250E-03 0.6731126945 0.0199472345 4019.7790
71 -154.3912112681 0.243E-03 0.6732249362 0.0199443834 4049.2810
73 -154.3911674918 0.239E-03 0.6729848973 0.0199355061 4184.4758
74 -154.3912067612 0.239E-03 0.6732813026 0.0199406292 4190.6970
78 -154.3910893901 0.229E-03 0.6725310762 0.0199221046 4236.6051
79 -154.3911194966 0.228E-03 0.6726988908 0.0199282960 4336.9890
81 -154.3911794129 0.227E-03 0.6729840926 0.0199404637 4372.0230
83 -154.3911856889 0.221E-03 0.6730296274 0.0199424251 4413.0230
84 -154.3911694220 0.219E-03 0.6728705090 0.0199409083 4441.7980
86 -154.3911958435 0.219E-03 0.6729158069 0.0199484229 4455.0821
87 -154.3912058617 0.217E-03 0.6729218833 0.0199517954 4582.8021
========== ================= =========== =============== =============== =================
n_d = 376044
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 36.134186 GB ] [ VIRT MEM : 40.891388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11596.943553 s ] [ CPU TIME: 821888.017227 s ] <<<<< ..
* Number of generators 373120
.. >>>>> [ RES MEM : 36.134186 GB ] [ VIRT MEM : 40.891388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11596.944722 s ] [ CPU TIME: 821888.101879 s ] <<<<< ..
* Number of selectors 373120
* Number of comb teeth 100
* pt2_n_tasks_max 38
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8424326651861935
Summary at N_det = 376044
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.27971703
# PT2 -0.11147005 0.00021249
# rPT2 -0.10928971 0.00020833
#
# E+PT2 -154.39118708 0.00021249
# E+rPT2 -154.38900674 0.00020833
# ============ =============================
N_det = 376044
N_states = 1
N_sop = 52943
* State 1
< S^2 > = 1.421920997607950E-011
E = -154.279717030346
Variance = 0.672736382745664
PT norm = 0.141244785780135
PT2 = -0.111470046438443
rPT2 = -0.109289707001238
E+PT2 = -154.391187076784 +/- 2.124882191904545E-004
E+rPT2 = -154.389006737347 +/- 2.083319775897282E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.433370619711
Vee = 148.534361114867
Vecp = 0.000000000000000E+000
T = 154.095822667546
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1215 -154.40270052
-0.1390 -154.39658945
-0.1636 -154.39401119
-0.1975 -154.39314885
-0.2418 -154.39368569
-0.2936 -154.39479619
-0.3457 -154.39616793
=========== ===================
* Number of unique beta determinants 105990
* Number of unique alpha determinants 105990
.. >>>>> [ RES MEM : 36.237682 GB ] [ VIRT MEM : 41.176296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11638.589564 s ] [ CPU TIME: 824780.268294 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 752090
* Number of threads for diagonalization 72
* Memory(Gb) 1.481233771890402
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.2797170709 0.000000 0.245E-02
2 -154.2906398778 0.000000 0.235E-03
3 -154.2909687301 0.000000 0.505E-04
4 -154.2910562137 0.000000 0.799E-05
5 -154.2910841164 0.000000 0.211E-05
6 -154.2910912063 0.000000 0.613E-06
7 -154.2910927937 0.000000 0.120E-06
8 -154.2910930972 0.000000 0.160E-07
9 -154.2910931454 0.000000 0.272E-08
10 -154.2910931531 0.000000 0.462E-09
11 -154.2910931545 0.000000 0.956E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 36.878376 GB ] [ VIRT MEM : 41.910889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12088.844862 s ] [ CPU TIME: 855865.012599 s ] <<<<< ..
.. >>>>> [ RES MEM : 36.138809 GB ] [ VIRT MEM : 41.069569 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12088.939839 s ] [ CPU TIME: 855870.428644 s ] <<<<< ..
* Energy of state 1 -154.2910931545041
* S^2 of state 1 0.1290855495335410E-10
* Saved determinants 752090
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 36.004681 GB ] [ VIRT MEM : 40.934780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12104.436542 s ] [ CPU TIME: 856119.616713 s ] <<<<< ..
* Number of generators 744979
.. >>>>> [ RES MEM : 36.004681 GB ] [ VIRT MEM : 40.934780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12104.438611 s ] [ CPU TIME: 856119.763631 s ] <<<<< ..
* Number of selectors 744979
* Number of comb teeth 100
* pt2_n_tasks_max 75
* PT2 Energy denominator -154.2910931545041
.. >>>>> [ RES MEM : 36.322525 GB ] [ VIRT MEM : 41.254211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12105.008539 s ] [ CPU TIME: 856158.754129 s ] <<<<< ..
* Number of generators 744979
.. >>>>> [ RES MEM : 36.322525 GB ] [ VIRT MEM : 41.254211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12105.010623 s ] [ CPU TIME: 856158.904376 s ] <<<<< ..
* Number of selectors 744979
* Number of comb teeth 100
* pt2_n_tasks_max 75
* Number of tasks 826067
* Number of fragmented tasks 7832
* Number of threads for PT2 72
* Memory (Gb) 17.93898921210319
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3903871703 0.119E-02 0.6139415451 0.0173218648 2055.4336
6 -154.3903367453 0.627E-03 0.6155383606 0.0172592690 2184.0396
7 -154.3907337445 0.681E-03 0.6184831903 0.0173207877 2246.5416
8 -154.3910148106 0.655E-03 0.6191707174 0.0173904901 2398.3846
9 -154.3914561771 0.723E-03 0.6212166665 0.0174778114 2425.9436
10 -154.3916916641 0.718E-03 0.6231064742 0.0175084708 2450.3296
11 -154.3920292637 0.735E-03 0.6251811993 0.0175639839 2504.3576
12 -154.3921771480 0.673E-03 0.6256702678 0.0176021649 2843.7167
14 -154.3919940962 0.564E-03 0.6247574775 0.0175627382 2948.2258
15 -154.3922960192 0.626E-03 0.6264279307 0.0176152969 3062.3975
18 -154.3923467213 0.583E-03 0.6271028792 0.0176108012 3231.6025
19 -154.3921013640 0.604E-03 0.6255377730 0.0175713202 3365.7565
20 -154.3919094093 0.622E-03 0.6242132345 0.0175403562 3498.1926
21 -154.3918209473 0.598E-03 0.6240602536 0.0175134911 3507.0796
25 -154.3917507079 0.535E-03 0.6238719562 0.0174928603 3624.4808
27 -154.3916157689 0.485E-03 0.6229454432 0.0174727753 4086.2885
28 -154.3916184184 0.467E-03 0.6227584306 0.0174791974 4153.6356
30 -154.3916676260 0.435E-03 0.6230963543 0.0174859728 4346.9112
32 -154.3917032014 0.414E-03 0.6234867784 0.0174864637 4452.4736
34 -154.3916206444 0.393E-03 0.6228175834 0.0174752839 4639.6816
39 -154.3918328852 0.335E-03 0.6237782717 0.0175216423 4734.9035
41 -154.3917357769 0.311E-03 0.6229606399 0.0175124355 4991.7029
42 -154.3916939282 0.307E-03 0.6227743601 0.0175044231 4999.1389
43 -154.3916060977 0.312E-03 0.6221694873 0.0174897075 5051.4206
45 -154.3916268887 0.305E-03 0.6222152379 0.0174946930 5150.3926
47 -154.3916456481 0.294E-03 0.6221270890 0.0175038701 5334.9665
51 -154.3916044820 0.275E-03 0.6220637201 0.0174921022 5360.2576
52 -154.3916180031 0.270E-03 0.6219959858 0.0174982412 5401.6936
53 -154.3915656112 0.277E-03 0.6216899188 0.0174889309 5491.7526
55 -154.3915470251 0.263E-03 0.6216084284 0.0174846717 5540.8696
56 -154.3915156181 0.260E-03 0.6214510940 0.0174788936 5574.9303
58 -154.3915260359 0.257E-03 0.6213822633 0.0174840526 5652.8547
59 -154.3915429709 0.253E-03 0.6215057640 0.0174866018 5697.7757
61 -154.3915649889 0.246E-03 0.6216607647 0.0174894138 5706.4966
62 -154.3915799992 0.243E-03 0.6217904348 0.0174910343 5742.7471
63 -154.3916027868 0.240E-03 0.6217869058 0.0174986184 5907.4695
67 -154.3914716466 0.241E-03 0.6209380895 0.0174772904 5947.8935
68 -154.3914145005 0.244E-03 0.6206096149 0.0174670312 5996.2116
71 -154.3915149526 0.241E-03 0.6211768490 0.0174852782 6049.0223
72 -154.3915468880 0.240E-03 0.6212731668 0.0174933648 6136.0995
73 -154.3915665147 0.238E-03 0.6214052796 0.0174962807 6166.2696
74 -154.3915692460 0.235E-03 0.6213361300 0.0174984812 6184.1825
76 -154.3915984499 0.230E-03 0.6215340747 0.0175025007 6198.7856
77 -154.3916572350 0.234E-03 0.6218732659 0.0175134262 6277.7998
78 -154.3916223108 0.234E-03 0.6216924552 0.0175065532 6331.5120
79 -154.3916395164 0.232E-03 0.6218137617 0.0175092534 6374.5387
80 -154.3916504974 0.229E-03 0.6218655816 0.0175110359 6381.5174
81 -154.3916653369 0.227E-03 0.6218484180 0.0175155048 6508.5716
83 -154.3916951413 0.223E-03 0.6219575955 0.0175231383 6546.7086
84 -154.3916362902 0.223E-03 0.6215135801 0.0175154423 7038.7386
97 -154.3917483923 0.231E-03 0.6224185373 0.0175282813 7079.0285
98 -154.3917817657 0.231E-03 0.6227389817 0.0175318437 7352.6775
108 -154.3918282251 0.210E-03 0.6231053595 0.0175377525 7355.6156
109 -154.3918346508 0.209E-03 0.6231413476 0.0175389598 7524.0826
113 -154.3918155595 0.202E-03 0.6231256276 0.0175336948 7607.3420
117 -154.3917796757 0.196E-03 0.6229437426 0.0175270517 7792.3357
118 -154.3918123989 0.195E-03 0.6231900072 0.0175313403 7795.9475
122 -154.3917780975 0.190E-03 0.6229813457 0.0175255703 7855.0916
124 -154.3917676156 0.188E-03 0.6229019225 0.0175240343 7862.0129
125 -154.3917698753 0.186E-03 0.6228527771 0.0175259560 7901.2803
126 -154.3917525743 0.182E-03 0.6227005243 0.0175244116 7928.2300
127 -154.3917569599 0.181E-03 0.6227553254 0.0175245022 7967.1871
========== ================= =========== =============== =============== =================
n_d = 752090
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 41.531914 GB ] [ VIRT MEM : 46.301479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20075.656958 s ] [ CPU TIME: 1427814.892470 s ] <<<<< ..
* Number of generators 744979
.. >>>>> [ RES MEM : 41.531914 GB ] [ VIRT MEM : 46.301479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20075.658908 s ] [ CPU TIME: 1427815.033061 s ] <<<<< ..
* Number of selectors 744979
* Number of comb teeth 100
* pt2_n_tasks_max 75
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8575772467610597
Summary at N_det = 752090
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.29109315
# PT2 -0.10066381 0.00018098
# rPT2 -0.09893010 0.00017787
#
# E+PT2 -154.39175696 0.00018098
# E+rPT2 -154.39002326 0.00017787
# ============ =============================
N_det = 752090
N_states = 1
N_sop = 89008
* State 1
< S^2 > = 1.290855495335410E-011
E = -154.291093154504
Variance = 0.622755325381609
PT norm = 0.132380142597940
PT2 = -0.100663805419043
rPT2 = -9.893010458806874E-002
E+PT2 = -154.391756959923 +/- 1.809849776155196E-004
E+rPT2 = -154.390023259092 +/- 1.778679306811261E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.436169250569
Vee = 148.508298169139
Vecp = 0.000000000000000E+000
T = 154.113308119974
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1093 -154.39973064
-0.1215 -154.40127702
-0.1390 -154.39796453
-0.1636 -154.39548653
-0.1975 -154.39426096
-0.2418 -154.39435135
-0.2936 -154.39511556
=========== ===================
* Number of unique beta determinants 185182
* Number of unique alpha determinants 185182
.. >>>>> [ RES MEM : 41.555569 GB ] [ VIRT MEM : 46.794559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20192.517464 s ] [ CPU TIME: 1435734.635720 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1504186
* Number of threads for diagonalization 72
* Memory(Gb) 2.840057160705328
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.2910932030 0.000000 0.211E-02
2 -154.3005559341 0.000000 0.214E-03
3 -154.3008251818 0.000000 0.375E-04
4 -154.3008930655 0.000000 0.453E-05
5 -154.3009107582 0.000000 0.130E-05
6 -154.3009159316 0.000000 0.422E-06
7 -154.3009172098 0.000000 0.956E-07
8 -154.3009174885 0.000000 0.172E-07
9 -154.3009175394 0.000000 0.293E-08
10 -154.3009175481 0.000000 0.618E-09
11 -154.3009175499 0.000000 0.127E-09
12 -154.3009175502 0.000000 0.239E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.256886 GB ] [ VIRT MEM : 48.629906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21583.717903 s ] [ CPU TIME: 1529477.004235 s ] <<<<< ..
.. >>>>> [ RES MEM : 41.710426 GB ] [ VIRT MEM : 46.947765 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21583.888772 s ] [ CPU TIME: 1529484.001368 s ] <<<<< ..
* Energy of state 1 -154.3009175502441
* S^2 of state 1 0.2810224156251868E-11
* Saved determinants 1504186
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 41.447262 GB ] [ VIRT MEM : 46.678211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21616.051097 s ] [ CPU TIME: 1529942.638522 s ] <<<<< ..
* Number of generators 1487903
.. >>>>> [ RES MEM : 41.447262 GB ] [ VIRT MEM : 46.678211 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21616.054793 s ] [ CPU TIME: 1529942.900252 s ] <<<<< ..
* Number of selectors 1487903
* Number of comb teeth 100
* pt2_n_tasks_max 149
* PT2 Energy denominator -154.3009175502441
.. >>>>> [ RES MEM : 41.943703 GB ] [ VIRT MEM : 47.176449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21617.379014 s ] [ CPU TIME: 1530014.118100 s ] <<<<< ..
* Number of generators 1487903
.. >>>>> [ RES MEM : 41.943703 GB ] [ VIRT MEM : 47.176449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21617.382625 s ] [ CPU TIME: 1530014.378086 s ] <<<<< ..
* Number of selectors 1487903
* Number of comb teeth 100
* pt2_n_tasks_max 149
* Number of tasks 1633495
* Number of fragmented tasks 8341
* Number of threads for PT2 72
* Memory (Gb) 35.83716159615665
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3933486711 0.216E-02 0.5843003193 0.0157130596 2627.7113
4 -154.3928735015 0.154E-02 0.5813533894 0.0156241315 2854.6533
5 -154.3928147125 0.120E-02 0.5794783887 0.0156536124 2925.6110
6 -154.3926922429 0.957E-03 0.5778224779 0.0156550153 3335.3353
7 -154.3927605177 0.765E-03 0.5793288098 0.0156358148 3400.2963
8 -154.3922269299 0.860E-03 0.5764818531 0.0155332230 3886.8031
12 -154.3922248133 0.579E-03 0.5775955568 0.0154929006 4258.4763
14 -154.3921550389 0.536E-03 0.5772868103 0.0154816929 4566.9666
15 -154.3922606815 0.509E-03 0.5779944106 0.0154976367 4652.6121
16 -154.3921387963 0.491E-03 0.5772938630 0.0154738330 4664.0853
18 -154.3919333624 0.454E-03 0.5756675403 0.0154466182 4793.1543
19 -154.3919274020 0.430E-03 0.5754558442 0.0154491892 5091.7922
20 -154.3917550530 0.430E-03 0.5745521872 0.0154153052 5464.4173
21 -154.3917724483 0.409E-03 0.5745182650 0.0154218394 5623.9574
27 -154.3918391645 0.341E-03 0.5753883447 0.0154233566 6164.7191
28 -154.3917972193 0.319E-03 0.5751667219 0.0154144915 6541.0273
30 -154.3919164401 0.326E-03 0.5759491920 0.0154344367 6565.8403
32 -154.3919523239 0.306E-03 0.5761655500 0.0154404269 6660.6313
34 -154.3920251118 0.304E-03 0.5766519597 0.0154505741 6929.9103
35 -154.3921129432 0.308E-03 0.5770867324 0.0154686958 6942.2666
36 -154.3921415624 0.299E-03 0.5772488973 0.0154734237 7079.8910
39 -154.3922872369 0.278E-03 0.5783976982 0.0154927951 7212.8484
40 -154.3922576638 0.276E-03 0.5781871624 0.0154873245 7298.2842
41 -154.3922342185 0.271E-03 0.5779255119 0.0154854425 7406.4467
42 -154.3922778434 0.268E-03 0.5781839717 0.0154929430 7535.5223
43 -154.3922795193 0.265E-03 0.5782012740 0.0154922503 7894.0854
44 -154.3922794431 0.259E-03 0.5781911094 0.0154913813 7959.5198
46 -154.3922706235 0.249E-03 0.5780236315 0.0154939991 8115.2733
49 -154.3923684269 0.321E-03 0.5784492794 0.0155159442 8173.3433
50 -154.3923197075 0.318E-03 0.5780203248 0.0155105033 8251.8115
51 -154.3922419230 0.311E-03 0.5774679609 0.0154990961 8429.3415
53 -154.3921584058 0.327E-03 0.5770229438 0.0154836606 8618.7234
55 -154.3920923807 0.325E-03 0.5765723923 0.0154723105 8746.7326
60 -154.3921319063 0.309E-03 0.5770420962 0.0154739534 8811.2963
62 -154.3921704061 0.298E-03 0.5771693820 0.0154828460 8977.1427
67 -154.3920621677 0.281E-03 0.5765907444 0.0154615822 9079.0352
68 -154.3920393351 0.277E-03 0.5763547190 0.0154601055 9269.9542
69 -154.3920373729 0.273E-03 0.5763052727 0.0154609284 9357.5752
71 -154.3920403449 0.266E-03 0.5763486445 0.0154604827 9526.0741
73 -154.3920902192 0.260E-03 0.5766849788 0.0154687250 9670.6313
78 -154.3920122513 0.251E-03 0.5761811640 0.0154560661 9733.3712
80 -154.3919116715 0.248E-03 0.5755571251 0.0154388437 10148.9984
87 -154.3918614430 0.229E-03 0.5753699449 0.0154290021 10286.9663
91 -154.3918649235 0.224E-03 0.5752871899 0.0154331224 10380.6493
92 -154.3918731456 0.222E-03 0.5753982101 0.0154326625 10408.4074
93 -154.3918806074 0.220E-03 0.5755886238 0.0154308993 10590.6682
94 -154.3918860708 0.218E-03 0.5755150459 0.0154342353 10778.1384
103 -154.3919057489 0.215E-03 0.5755182490 0.0154400027 10919.6966
104 -154.3918887256 0.214E-03 0.5754412353 0.0154359610 10990.6994
105 -154.3919543989 0.220E-03 0.5758144981 0.0154482400 11034.6523
107 -154.3919647735 0.217E-03 0.5759102063 0.0154489264 11113.3093
108 -154.3919721800 0.215E-03 0.5759671641 0.0154499210 11140.9703
109 -154.3919932369 0.214E-03 0.5761355538 0.0154527850 11268.7603
110 -154.3919888471 0.212E-03 0.5761140860 0.0154517188 11460.2903
114 -154.3919578134 0.205E-03 0.5758788566 0.0154477885 11481.4123
115 -154.3920090960 0.209E-03 0.5762005808 0.0154563017 11538.8983
117 -154.3919565303 0.209E-03 0.5758515133 0.0154477322 11618.7033
118 -154.3919735497 0.208E-03 0.5759564166 0.0154505831 11720.2953
120 -154.3919975798 0.208E-03 0.5761642934 0.0154523497 11730.7437
122 -154.3920100255 0.206E-03 0.5762122631 0.0154554977 11820.6403
124 -154.3919920935 0.204E-03 0.5761600300 0.0154509624 11878.3197
125 -154.3919972476 0.202E-03 0.5761746420 0.0154522045 12050.4923
126 -154.3920313459 0.204E-03 0.5764082427 0.0154574866 12124.2737
128 -154.3920393400 0.200E-03 0.5764856466 0.0154577238 12207.0542
129 -154.3920136696 0.201E-03 0.5763676460 0.0154524305 12283.3628
131 -154.3920136231 0.197E-03 0.5764006974 0.0154517755 12323.9543
135 -154.3920732567 0.194E-03 0.5767771859 0.0154608481 12437.7933
136 -154.3920717284 0.192E-03 0.5767097415 0.0154627160 12550.0903
137 -154.3920825707 0.191E-03 0.5767514112 0.0154652803 12770.7712
143 -154.3920651828 0.187E-03 0.5767127747 0.0154608715 12788.0283
145 -154.3920895231 0.186E-03 0.5770130901 0.0154610050 12905.5793
146 -154.3921047708 0.185E-03 0.5770519126 0.0154650018 12955.1744
147 -154.3921044336 0.184E-03 0.5770354383 0.0154652408 13102.8913
149 -154.3921204105 0.183E-03 0.5771117804 0.0154685183 13167.2524
152 -154.3920760457 0.181E-03 0.5768290148 0.0154609861 13225.0693
153 -154.3920985654 0.184E-03 0.5769078129 0.0154663765 13563.5999
========== ================= =========== =============== =============== =================
n_d = 1504186
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 41.335037 GB ] [ VIRT MEM : 46.369869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35187.686367 s ] [ CPU TIME: 2500811.082728 s ] <<<<< ..
* Number of generators 1487903
.. >>>>> [ RES MEM : 41.335037 GB ] [ VIRT MEM : 46.369869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35187.689928 s ] [ CPU TIME: 2500811.335383 s ] <<<<< ..
* Number of selectors 1487903
* Number of comb teeth 100
* pt2_n_tasks_max 149
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8708698609285674
Summary at N_det = 1504186
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.30091755
# PT2 -0.09117294 0.00018150
# rPT2 -0.08978439 0.00017873
#
# E+PT2 -154.39209049 0.00018150
# E+rPT2 -154.39070194 0.00017873
# ============ =============================
N_det = 1504186
N_states = 1
N_sop = 148853
* State 1
< S^2 > = 2.810224156251868E-012
E = -154.300917550244
Variance = 0.576855845211926
PT norm = 0.124360126917044
PT2 = -9.117294368381842E-002
rPT2 = -8.978438850568454E-002
E+PT2 = -154.392090493928 +/- 1.814987625115768E-004
E+rPT2 = -154.390701938750 +/- 1.787345537855283E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.440926704536
Vee = 148.487773326105
Vecp = 0.000000000000000E+000
T = 154.128766021235
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0989 -154.39736460
-0.1093 -154.39856831
-0.1215 -154.40000949
-0.1390 -154.39818753
-0.1636 -154.39619976
-0.1975 -154.39496169
-0.2418 -154.39483184
=========== ===================
* Number of unique beta determinants 323860
* Number of unique alpha determinants 323860
.. >>>>> [ RES MEM : 41.234978 GB ] [ VIRT MEM : 47.124226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35540.339315 s ] [ CPU TIME: 2524763.816800 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 3008373
* Number of threads for diagonalization 72
* Memory(Gb) 5.467769358307123
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.3009175547 0.000000 0.188E-02
2 -154.3095872244 0.000000 0.201E-03
3 -154.3098229941 0.000000 0.291E-04
4 -154.3098784049 0.000000 0.296E-05
5 -154.3098900528 0.000000 0.924E-06
6 -154.3098935855 0.000000 0.365E-06
7 -154.3098947635 0.000000 0.884E-07
8 -154.3098950474 0.000000 0.170E-07
9 -154.3098950997 0.000000 0.322E-08
10 -154.3098951097 0.000000 0.625E-09
11 -154.3098951118 0.000000 0.143E-09
12 -154.3098951122 0.000000 0.312E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 44.991898 GB ] [ VIRT MEM : 51.149899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39713.838508 s ] [ CPU TIME: 2807656.289624 s ] <<<<< ..
.. >>>>> [ RES MEM : 41.898853 GB ] [ VIRT MEM : 47.786606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39714.280797 s ] [ CPU TIME: 2807663.189129 s ] <<<<< ..
* Energy of state 1 -154.3098951122157
* S^2 of state 1 0.4734428650224738E-11
* Saved determinants 3008373
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 41.376915 GB ] [ VIRT MEM : 47.258755 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39776.777007 s ] [ CPU TIME: 2808547.779196 s ] <<<<< ..
* Number of generators 2971877
.. >>>>> [ RES MEM : 41.376915 GB ] [ VIRT MEM : 47.258755 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39776.783801 s ] [ CPU TIME: 2808548.260158 s ] <<<<< ..
* Number of selectors 2971877
* Number of comb teeth 100
* pt2_n_tasks_max 298
* PT2 Energy denominator -154.3098951122157
.. >>>>> [ RES MEM : 42.241039 GB ] [ VIRT MEM : 47.553898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39779.550076 s ] [ CPU TIME: 2808672.226241 s ] <<<<< ..
* Number of generators 2971877
.. >>>>> [ RES MEM : 42.241039 GB ] [ VIRT MEM : 47.553898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39779.556504 s ] [ CPU TIME: 2808672.325978 s ] <<<<< ..
* Number of selectors 2971877
* Number of comb teeth 100
* pt2_n_tasks_max 298
* Number of tasks 3222694
* Number of fragmented tasks 8774
* Number of threads for PT2 72
* Memory (Gb) 71.63337355028838
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3954277380 0.158E-02 0.5524714060 0.0141716344 4217.3326
4 -154.3946351221 0.137E-02 0.5495060538 0.0139898003 5942.8545
7 -154.3942156971 0.949E-03 0.5465340903 0.0139267388 6050.7277
8 -154.3942619970 0.818E-03 0.5471369319 0.0139297959 6601.3050
12 -154.3938343034 0.835E-03 0.5444892801 0.0138519213 7394.7255
14 -154.3937394112 0.717E-03 0.5442424177 0.0138259702 7809.2854
18 -154.3932240802 0.618E-03 0.5406356523 0.0137449595 8419.0607
19 -154.3929178661 0.662E-03 0.5384824725 0.0136996306 9030.5605
20 -154.3929520775 0.623E-03 0.5385539780 0.0137113324 9479.5949
27 -154.3935496703 0.554E-03 0.5429118010 0.0137987491 9924.2467
28 -154.3937576937 0.574E-03 0.5440118783 0.0138390800 10476.1935
30 -154.3936978286 0.535E-03 0.5440174052 0.0138185412 10615.4306
32 -154.3938002334 0.516E-03 0.5449778170 0.0138279288 10671.2595
34 -154.3937289139 0.490E-03 0.5445279293 0.0138184775 11290.9347
36 -154.3937273183 0.478E-03 0.5445179680 0.0138184368 11329.9093
38 -154.3939081755 0.483E-03 0.5453092827 0.0138554167 11442.4511
40 -154.3937634103 0.471E-03 0.5444318073 0.0138305947 11494.6076
41 -154.3938036943 0.461E-03 0.5446654013 0.0138385369 11852.1274
42 -154.3938826314 0.457E-03 0.5451106166 0.0138514973 13586.1910
58 -154.3938637314 0.347E-03 0.5447522640 0.0138536168 13758.1605
60 -154.3940652887 0.369E-03 0.5458862201 0.0138923890 14062.6170
61 -154.3940558494 0.363E-03 0.5457594701 0.0138923784 14382.8684
65 -154.3939334139 0.348E-03 0.5450799326 0.0138697736 15150.9636
77 -154.3937105399 0.316E-03 0.5435585479 0.0138342254 15213.3186
78 -154.3936909324 0.313E-03 0.5434409680 0.0138300082 15356.9978
80 -154.3937287629 0.306E-03 0.5436968409 0.0138347177 15543.7024
81 -154.3936698668 0.308E-03 0.5433039578 0.0138255754 15792.4174
85 -154.3935637017 0.295E-03 0.5427533935 0.0138049750 15953.6835
86 -154.3935918407 0.293E-03 0.5429337961 0.0138093988 16028.6099
89 -154.3935579949 0.287E-03 0.5426196191 0.0138062660 16330.7115
90 -154.3935664926 0.284E-03 0.5426874549 0.0138072553 16477.5376
92 -154.3936588722 0.286E-03 0.5431203726 0.0138259905 16533.3385
93 -154.3936366564 0.284E-03 0.5429042573 0.0138243940 16546.7995
95 -154.3936711188 0.284E-03 0.5431193810 0.0138302177 16772.1035
97 -154.3936069886 0.282E-03 0.5427343372 0.0138191206 16903.8345
98 -154.3935973571 0.279E-03 0.5426959835 0.0138168838 16912.7367
100 -154.3935066860 0.274E-03 0.5419317014 0.0138071694 17195.1706
104 -154.3935430934 0.271E-03 0.5421181582 0.0138149213 17340.1665
105 -154.3936047006 0.275E-03 0.5424313480 0.0138276374 17390.4375
107 -154.3935875005 0.270E-03 0.5423209427 0.0138243654 17813.5957
113 -154.3935980792 0.269E-03 0.5424312453 0.0138252119 17986.1345
114 -154.3935839105 0.266E-03 0.5423341207 0.0138226657 18451.0463
120 -154.3935600726 0.262E-03 0.5420837415 0.0138208283 18493.1105
123 -154.3935434010 0.256E-03 0.5420048738 0.0138170081 18531.8795
124 -154.3935491018 0.254E-03 0.5420385998 0.0138177857 18783.0738
125 -154.3935173168 0.254E-03 0.5418618417 0.0138117766 19055.5126
127 -154.3934798436 0.253E-03 0.5416760465 0.0138044766 19376.4992
131 -154.3934555674 0.246E-03 0.5415289159 0.0137998780 19388.4166
133 -154.3934000559 0.245E-03 0.5412105473 0.0137898523 19433.4516
136 -154.3933884897 0.245E-03 0.5411470021 0.0137873530 19638.9766
137 -154.3933713324 0.244E-03 0.5410221437 0.0137857254 19938.8405
139 -154.3933975419 0.242E-03 0.5412621254 0.0137882764 19968.2625
142 -154.3935202268 0.250E-03 0.5419515448 0.0138108170 20109.3177
144 -154.3934957727 0.248E-03 0.5418670110 0.0138054885 20199.0769
146 -154.3935036589 0.247E-03 0.5419581267 0.0138058305 20287.8906
147 -154.3935151093 0.245E-03 0.5419952803 0.0138084798 20829.1423
152 -154.3935094400 0.239E-03 0.5418625977 0.0138101428 20878.7476
153 -154.3935227353 0.239E-03 0.5419080566 0.0138131941 20968.6691
154 -154.3935276308 0.238E-03 0.5419419316 0.0138139035 21300.8237
157 -154.3935153765 0.236E-03 0.5418686183 0.0138116126 21359.3779
162 -154.3935268637 0.228E-03 0.5420444429 0.0138116495 21368.8626
163 -154.3935076229 0.227E-03 0.5419513370 0.0138080564 21517.4227
168 -154.3935501617 0.228E-03 0.5422019506 0.0138157195 21557.4862
169 -154.3935445557 0.227E-03 0.5421621428 0.0138150332 21890.1595
171 -154.3935188833 0.219E-03 0.5418360912 0.0138144921 21896.0106
172 -154.3935087108 0.218E-03 0.5417957455 0.0138125089 22774.5889
188 -154.3934873246 0.206E-03 0.5417019716 0.0138074951 22895.7606
190 -154.3935027363 0.204E-03 0.5418421188 0.0138087914 22952.7091
191 -154.3934867806 0.203E-03 0.5417753748 0.0138057060 23030.3195
193 -154.3934775628 0.203E-03 0.5416955519 0.0138045678 23085.6897
194 -154.3934632926 0.198E-03 0.5416967618 0.0137999832 23333.4058
197 -154.3934424640 0.195E-03 0.5416196930 0.0137956261 23519.4865
198 -154.3934531916 0.194E-03 0.5416344615 0.0137987463 23788.2596
207 -154.3934305111 0.191E-03 0.5415282298 0.0137941005 23945.5195
210 -154.3934536777 0.189E-03 0.5416667201 0.0137979763 24017.3445
215 -154.3934824997 0.186E-03 0.5418600195 0.0138021912 24036.4808
216 -154.3934882449 0.186E-03 0.5418918567 0.0138030958 24306.8199
221 -154.3934633669 0.181E-03 0.5417816182 0.0137973596 24475.0757
226 -154.3934680811 0.179E-03 0.5417834619 0.0137990154 24684.5827
227 -154.3934766893 0.178E-03 0.5418405096 0.0138004487 24862.5167
229 -154.3934708616 0.176E-03 0.5418105325 0.0137998772 26047.9395
261 -154.3933344125 0.160E-03 0.5409454914 0.0137770702 26066.5566
262 -154.3933368207 0.160E-03 0.5409801379 0.0137770528 26090.1059
263 -154.3933350200 0.159E-03 0.5409828189 0.0137764560 26310.9624
266 -154.3933512239 0.158E-03 0.5410561210 0.0137798882 26533.5658
========== ================= =========== =============== =============== =================
n_d = 3008373
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 45.282204 GB ] [ VIRT MEM : 50.106468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66326.757461 s ] [ CPU TIME: 4709836.710729 s ] <<<<< ..
* Number of generators 2971877
.. >>>>> [ RES MEM : 45.282204 GB ] [ VIRT MEM : 50.106468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66326.764051 s ] [ CPU TIME: 4709836.717250 s ] <<<<< ..
* Number of selectors 2971877
* Number of comb teeth 100
* pt2_n_tasks_max 298
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8818849127349575
Summary at N_det = 3008373
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.30989511
# PT2 -0.08343610 0.00015679
# rPT2 -0.08230224 0.00015466
#
# E+PT2 -154.39333121 0.00015679
# E+rPT2 -154.39219735 0.00015466
# ============ =============================
N_det = 3008373
N_states = 1
N_sop = 249619
* State 1
< S^2 > = 4.734428650224738E-012
E = -154.309895112216
Variance = 0.540908404960034
PT norm = 0.117374520152009
PT2 = -8.343609575253289E-002
rPT2 = -8.230223611819966E-002
E+PT2 = -154.393331207968 +/- 1.567870272666183E-004
E+rPT2 = -154.392197348334 +/- 1.546563609189024E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.450159708779
Vee = 148.471131168590
Vecp = 0.000000000000000E+000
T = 154.145663621021
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0898 -154.40864657
-0.0989 -154.40259921
-0.1093 -154.40115659
-0.1215 -154.40123454
-0.1390 -154.39943675
-0.1636 -154.39742594
-0.1975 -154.39600850
=========== ===================
* Number of unique beta determinants 574685
* Number of unique alpha determinants 574685
.. >>>>> [ RES MEM : 46.652859 GB ] [ VIRT MEM : 52.980698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67545.598030 s ] [ CPU TIME: 4792257.753876 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 6016803
* Number of threads for diagonalization 72
* Memory(Gb) 10.60219431668520
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.3098951141 0.000000 0.166E-02
2 -154.3178101569 0.000000 0.177E-03
3 -154.3180213976 0.000000 0.243E-04
4 -154.3180676122 0.000000 0.222E-05
5 -154.3180759684 0.000000 0.691E-06
6 -154.3180785458 0.000000 0.265E-06
7 -154.3180795316 0.000000 0.781E-07
8 -154.3180797862 0.000000 0.175E-07
9 -154.3180798416 0.000000 0.438E-08
10 -154.3180798548 0.000000 0.100E-08
11 -154.3180798579 0.000000 0.234E-09
12 -154.3180798586 0.000000 0.518E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 53.349121 GB ] [ VIRT MEM : 60.216923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82092.347615 s ] [ CPU TIME: 5774366.865496 s ] <<<<< ..
.. >>>>> [ RES MEM : 46.983624 GB ] [ VIRT MEM : 53.312122 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82093.105187 s ] [ CPU TIME: 5774374.173840 s ] <<<<< ..
* Energy of state 1 -154.3180798586449
* S^2 of state 1 0.5133721346718287E-10
* Saved determinants 6016803
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 46.079639 GB ] [ VIRT MEM : 51.338181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82216.756108 s ] [ CPU TIME: 5776028.692014 s ] <<<<< ..
* Number of generators 5932861
.. >>>>> [ RES MEM : 46.079639 GB ] [ VIRT MEM : 51.338181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82216.769253 s ] [ CPU TIME: 5776029.623374 s ] <<<<< ..
* Number of selectors 5932861
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.3180798586449
.. >>>>> [ RES MEM : 48.159714 GB ] [ VIRT MEM : 53.425591 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82222.845716 s ] [ CPU TIME: 5776274.100979 s ] <<<<< ..
* Number of generators 5932861
.. >>>>> [ RES MEM : 48.159714 GB ] [ VIRT MEM : 53.425591 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82222.858242 s ] [ CPU TIME: 5776274.113422 s ] <<<<< ..
* Number of selectors 5932861
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 6241029
* Number of fragmented tasks 9131
* Number of threads for PT2 61
* Memory (Gb) 121.5136653761193
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3949405207 0.113E-02 0.5083471793 0.0124112131 6256.3669
4 -154.3951223072 0.782E-03 0.5090231360 0.0124550173 6715.2114
5 -154.3950676219 0.573E-03 0.5095506846 0.0124217731 7707.8927
6 -154.3949928906 0.510E-03 0.5092978299 0.0124020652 8825.0206
7 -154.3958806438 0.102E-02 0.5139913268 0.0125650535 9260.0026
8 -154.3960114343 0.890E-03 0.5139194047 0.0126048214 10145.4666
9 -154.3957105318 0.839E-03 0.5126647446 0.0125440865 10394.2079
12 -154.3951084199 0.745E-03 0.5092536440 0.0124343554 11652.7410
14 -154.3946679751 0.702E-03 0.5073487984 0.0123469009 12396.7938
15 -154.3946637413 0.661E-03 0.5071934066 0.0123489270 12487.8449
17 -154.3948403580 0.598E-03 0.5080010864 0.0123827034 12580.0869
18 -154.3947346555 0.582E-03 0.5075331929 0.0123605616 13190.7897
19 -154.3948121648 0.556E-03 0.5081595315 0.0123698775 13847.9998
20 -154.3947336960 0.525E-03 0.5078017944 0.0123514448 13993.8860
21 -154.3946828245 0.501E-03 0.5071714268 0.0123489990 14379.0827
24 -154.3946222983 0.472E-03 0.5071133724 0.0123294437 14796.7052
27 -154.3946911105 0.422E-03 0.5075734616 0.0123414912 16807.6250
28 -154.3945844489 0.420E-03 0.5068624770 0.0123274371 16872.6411
29 -154.3946722404 0.415E-03 0.5073359044 0.0123440734 17459.0296
32 -154.3945540922 0.411E-03 0.5069776504 0.0123162650 18294.9269
34 -154.3942499778 0.467E-03 0.5049904346 0.0122668675 18460.5582
36 -154.3941628271 0.443E-03 0.5045827180 0.0122519744 18725.7373
37 -154.3942142320 0.435E-03 0.5046743352 0.0122656312 18754.6148
38 -154.3942307042 0.424E-03 0.5049416600 0.0122648959 18923.5007
39 -154.3942438942 0.412E-03 0.5049366888 0.0122693442 19342.5346
41 -154.3942606112 0.391E-03 0.5051048448 0.0122687181 20721.9649
43 -154.3942601924 0.378E-03 0.5052089169 0.0122671391 21990.2968
52 -154.3942708208 0.352E-03 0.5050901657 0.0122736463 22112.7832
53 -154.3942278679 0.346E-03 0.5048850420 0.0122647177 22179.4743
54 -154.3942152119 0.340E-03 0.5047827315 0.0122632767 22475.5812
55 -154.3941767791 0.336E-03 0.5045564044 0.0122566933 22677.0650
56 -154.3942129254 0.331E-03 0.5048347210 0.0122606434 22754.1460
58 -154.3942161063 0.330E-03 0.5047656219 0.0122632786 23000.1126
60 -154.3941623025 0.328E-03 0.5044319321 0.0122552940 23174.2436
61 -154.3940891484 0.331E-03 0.5040587566 0.0122409601 23313.5477
63 -154.3940287261 0.323E-03 0.5036894184 0.0122307030 24172.8906
67 -154.3941352624 0.307E-03 0.5043960871 0.0122463179 24685.4451
74 -154.3942216962 0.307E-03 0.5049196407 0.0122617655 24722.9581
75 -154.3942126617 0.303E-03 0.5048784227 0.0122599043 24889.8161
76 -154.3942188775 0.299E-03 0.5049106636 0.0122612824 25397.3401
78 -154.3942602686 0.293E-03 0.5051415995 0.0122682045 25463.0809
79 -154.3942082284 0.294E-03 0.5048518461 0.0122585053 25468.0769
80 -154.3942117360 0.290E-03 0.5048290972 0.0122600316 25635.7799
81 -154.3942042934 0.287E-03 0.5047915762 0.0122583403 25986.3312
83 -154.3941763713 0.281E-03 0.5048009516 0.0122499937 26161.4039
85 -154.3942714391 0.278E-03 0.5052853825 0.0122684527 27386.1680
92 -154.3941347078 0.274E-03 0.5045771475 0.0122418507 27466.7770
93 -154.3941366897 0.271E-03 0.5046068336 0.0122419070 27660.9867
96 -154.3941076889 0.260E-03 0.5044311067 0.0122370083 27676.4477
97 -154.3940750682 0.260E-03 0.5042097480 0.0122323072 27788.5159
98 -154.3940576373 0.258E-03 0.5041847418 0.0122278318 27938.0230
101 -154.3939909385 0.254E-03 0.5038507557 0.0122148096 28147.6079
103 -154.3940032886 0.253E-03 0.5039585680 0.0122160616 29064.0713
105 -154.3940338200 0.249E-03 0.5041794305 0.0122209753 29124.2706
110 -154.3939710345 0.247E-03 0.5038166223 0.0122106222 29339.3688
112 -154.3940531920 0.247E-03 0.5042492099 0.0122256229 29510.2137
114 -154.3940511150 0.243E-03 0.5042002992 0.0122261583 30003.9746
117 -154.3940094100 0.239E-03 0.5038220765 0.0122219031 30390.1242
120 -154.3941009908 0.251E-03 0.5043704906 0.0122378236 30454.5080
122 -154.3940883077 0.248E-03 0.5042452210 0.0122369037 30497.3366
123 -154.3940877190 0.246E-03 0.5042600539 0.0122362940 30725.3661
124 -154.3940764334 0.244E-03 0.5042117066 0.0122343938 31122.4039
126 -154.3940651882 0.240E-03 0.5041413797 0.0122327386 31359.7313
127 -154.3940706734 0.238E-03 0.5041975797 0.0122327160 31575.6834
128 -154.3940576005 0.236E-03 0.5041360531 0.0122302140 31748.2369
129 -154.3940674073 0.235E-03 0.5041915049 0.0122315848 31946.8710
135 -154.3940353525 0.227E-03 0.5039647338 0.0122268386 32048.9058
136 -154.3940574921 0.226E-03 0.5041347734 0.0122295953 32365.6842
137 -154.3940335107 0.226E-03 0.5039557116 0.0122261571 33008.0886
140 -154.3940508942 0.223E-03 0.5040350907 0.0122296565 33170.1487
143 -154.3940047184 0.221E-03 0.5037272209 0.0122222679 33184.5615
144 -154.3940012347 0.219E-03 0.5037466335 0.0122207014 33736.6193
149 -154.3940258318 0.215E-03 0.5039080870 0.0122244656 33883.2649
150 -154.3940485922 0.213E-03 0.5039920823 0.0122299148 34029.9586
152 -154.3940435416 0.211E-03 0.5039083353 0.0122307418 34165.7331
154 -154.3940158156 0.209E-03 0.5037081296 0.0122267138 34389.4583
155 -154.3940286764 0.208E-03 0.5037381259 0.0122297754 34638.2580
158 -154.3940851091 0.207E-03 0.5039848855 0.0122413806 34795.6041
159 -154.3940937757 0.205E-03 0.5040751890 0.0122422107 34892.2817
160 -154.3940630280 0.206E-03 0.5039331123 0.0122361154 35242.8904
162 -154.3940321713 0.204E-03 0.5037679218 0.0122301743 35341.8439
163 -154.3940334270 0.203E-03 0.5037561049 0.0122307306 35553.7897
168 -154.3940479532 0.200E-03 0.5037987683 0.0122337957 35660.0334
169 -154.3940561390 0.199E-03 0.5037920843 0.0122364253 35975.4183
170 -154.3940833487 0.200E-03 0.5039400111 0.0122414346 36181.8096
171 -154.3940654996 0.199E-03 0.5038509044 0.0122380663 36273.7409
172 -154.3940747146 0.198E-03 0.5039097881 0.0122395396 36304.0697
173 -154.3940533656 0.197E-03 0.5037347674 0.0122370342 36309.1544
174 -154.3940254069 0.198E-03 0.5035655834 0.0122323001 36665.4576
175 -154.3940208304 0.197E-03 0.5035409280 0.0122315003 36835.0908
176 -154.3940157563 0.196E-03 0.5035402558 0.0122301752 36932.6109
177 -154.3940180315 0.195E-03 0.5035810552 0.0122300297 36999.1398
180 -154.3940262787 0.192E-03 0.5036297987 0.0122311360 37007.6273
181 -154.3940323255 0.191E-03 0.5036716844 0.0122318223 37640.3828
186 -154.3940708239 0.190E-03 0.5038712511 0.0122392272 37647.6648
188 -154.3940825947 0.189E-03 0.5039172633 0.0122414019 37790.8369
189 -154.3940941187 0.188E-03 0.5039964037 0.0122432470 38084.2869
191 -154.3940943951 0.188E-03 0.5040108254 0.0122433464 38179.7100
193 -154.3940952152 0.185E-03 0.5040058936 0.0122438952 38426.8750
197 -154.3940843554 0.184E-03 0.5039000766 0.0122427886 38457.2242
198 -154.3940699446 0.184E-03 0.5038030498 0.0122404830 39020.2309
203 -154.3940479675 0.182E-03 0.5036035307 0.0122382208 39330.8788
207 -154.3940285501 0.179E-03 0.5034896426 0.0122351015 39668.8214
215 -154.3940185038 0.178E-03 0.5033679224 0.0122347899 39749.6188
217 -154.3940012880 0.177E-03 0.5032820670 0.0122313942 40345.9749
221 -154.3940146002 0.175E-03 0.5034053394 0.0122324822 40582.4619
224 -154.3940665074 0.178E-03 0.5037711668 0.0122402495 40941.4709
229 -154.3940044128 0.177E-03 0.5033945939 0.0122296908 41174.6178
231 -154.3940360396 0.177E-03 0.5035991669 0.0122350222 41229.2717
234 -154.3940315233 0.175E-03 0.5035686459 0.0122342300 41377.8069
237 -154.3940170084 0.174E-03 0.5034030857 0.0122336611 41428.0050
239 -154.3940033031 0.173E-03 0.5033374386 0.0122308843 41493.5410
240 -154.3939827623 0.173E-03 0.5032157472 0.0122273809 42048.7040
248 -154.3939477354 0.170E-03 0.5030087747 0.0122216991 42257.5634
252 -154.3939493421 0.168E-03 0.5030963224 0.0122199492 42424.5198
253 -154.3939401150 0.167E-03 0.5030349147 0.0122186265 42516.5849
254 -154.3939431275 0.167E-03 0.5030348351 0.0122194866 42633.4271
257 -154.3939582992 0.166E-03 0.5031606998 0.0122215286 43724.9984
267 -154.3939332673 0.161E-03 0.5030676390 0.0122158966 43786.0199
270 -154.3939419508 0.161E-03 0.5031662628 0.0122163596 44016.4267
272 -154.3939646267 0.161E-03 0.5032758379 0.0122206971 44085.9581
276 -154.3939692941 0.159E-03 0.5033128967 0.0122214005 44529.7136
277 -154.3939827885 0.159E-03 0.5033930776 0.0122237102 44882.8182
284 -154.3940018783 0.157E-03 0.5035928018 0.0122254324 44922.6428
287 -154.3940173135 0.156E-03 0.5036719281 0.0122282183 44941.3945
288 -154.3940048550 0.156E-03 0.5035966670 0.0122260821 44973.8878
292 -154.3940103687 0.154E-03 0.5036514415 0.0122265540 45753.8446
296 -154.3940155242 0.153E-03 0.5036164599 0.0122291035 45806.6267
300 -154.3940140749 0.154E-03 0.5036002736 0.0122291121 45876.7101
302 -154.3939994772 0.153E-03 0.5035382823 0.0122261257 46121.9459
307 -154.3939884334 0.151E-03 0.5035006309 0.0122235399 46162.8275
308 -154.3939809986 0.151E-03 0.5034693557 0.0122220723 46240.6698
310 -154.3939819143 0.150E-03 0.5034842784 0.0122220250 46313.4063
311 -154.3939765381 0.150E-03 0.5034369433 0.0122213859 46537.8434
314 -154.3939597772 0.149E-03 0.5033118528 0.0122190198 46617.3983
========== ================= =========== =============== =============== =================
n_d = 6016803
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 58.453022 GB ] [ VIRT MEM : 63.575630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128867.018929 s ] [ CPU TIME: 8610632.466243 s ] <<<<< ..
* Number of generators 5932861
.. >>>>> [ RES MEM : 58.453022 GB ] [ VIRT MEM : 63.575630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128867.031883 s ] [ CPU TIME: 8610632.479112 s ] <<<<< ..
* Number of selectors 5932861
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8925249774116010
Summary at N_det = 6016803
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.31807986
# PT2 -0.07589751 0.00014952
# rPT2 -0.07498109 0.00014771
#
# E+PT2 -154.39397736 0.00014952
# E+rPT2 -154.39306094 0.00014771
# ============ =============================
N_det = 6016803
N_states = 1
N_sop = 424099
* State 1
< S^2 > = 5.133721346718287E-011
E = -154.318079858645
Variance = 0.503416001588295
PT norm = 0.110553216008684
PT2 = -7.589750609529880E-002
rPT2 = -7.498108624176886E-002
E+PT2 = -154.393977364740 +/- 1.495152457881428E-004
E+rPT2 = -154.393060944887 +/- 1.477099329828233E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.459472068588
Vee = 148.456117868499
Vecp = 0.000000000000000E+000
T = 154.161804534492
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0823 -154.40190565
-0.0898 -154.40512294
-0.0989 -154.40297561
-0.1093 -154.40186680
-0.1215 -154.40170325
-0.1390 -154.40016365
-0.1636 -154.39829985
=========== ===================
* Number of unique beta determinants 988644
* Number of unique alpha determinants 988644
.. >>>>> [ RES MEM : 62.090145 GB ] [ VIRT MEM : 69.870518 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133175.408812 s ] [ CPU TIME: 8905439.953763 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 12033622
* Number of threads for diagonalization 72
* Memory(Gb) 20.47081368044019
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.3180798587 0.000000 0.156E-02
2 -154.3257609599 0.000000 0.173E-03
3 -154.3259642258 0.000000 0.222E-04
4 -154.3260058433 0.000000 0.180E-05
5 -154.3260121284 0.000000 0.431E-06
6 -154.3260135253 0.000000 0.104E-06
7 -154.3260139385 0.000000 0.346E-07
8 -154.3260140690 0.000000 0.922E-08
9 -154.3260140999 0.000000 0.207E-08
10 -154.3260141071 0.000000 0.538E-09
11 -154.3260141090 0.000000 0.159E-09
12 -154.3260141095 0.000000 0.409E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 74.649624 GB ] [ VIRT MEM : 83.505909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 184805.314030 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 61.918472 GB ] [ VIRT MEM : 69.697300 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 184806.848415 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.3260141095215
* S^2 of state 1 0.2929292111260953E-10
* Saved determinants 12033622
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 60.294468 GB ] [ VIRT MEM : 66.171600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185054.277826 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 11861627
.. >>>>> [ RES MEM : 60.294468 GB ] [ VIRT MEM : 66.171600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185054.303773 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 11861627
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.3260141095215
.. >>>>> [ RES MEM : 64.325611 GB ] [ VIRT MEM : 70.210175 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185067.727224 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 11861627
.. >>>>> [ RES MEM : 64.325611 GB ] [ VIRT MEM : 70.210175 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185067.751910 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 11861627
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 12179871
* Number of fragmented tasks 9488
* Number of threads for PT2 26
* Memory (Gb) 104.8817238669470
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3964955335 0.211E-02 0.4790876561 0.0110452327 11925.2189
4 -154.3968048046 0.144E-02 0.4798394203 0.0111166172 14251.0461
5 -154.3964162931 0.116E-02 0.4779754564 0.0110503167 16232.5242
6 -154.3971407287 0.125E-02 0.4826418170 0.0111688342 17749.4674
7 -154.3959880210 0.160E-02 0.4751693690 0.0109810015 19053.3590
8 -154.3953418941 0.152E-02 0.4702970867 0.0108951890 20822.7649
9 -154.3952148154 0.134E-02 0.4683983278 0.0108985582 22470.5958
10 -154.3951416134 0.118E-02 0.4682143124 0.0108868136 23124.6263
11 -154.3947676550 0.113E-02 0.4656242363 0.0108257572 23410.1531
12 -154.3947305687 0.103E-02 0.4656738089 0.0108129467 24775.4261
13 -154.3943987660 0.100E-02 0.4636172627 0.0107587393 25517.1682
14 -154.3946060671 0.952E-03 0.4647314485 0.0107968313 26612.0956
15 -154.3944640728 0.896E-03 0.4638007053 0.0107745653 27848.6719
16 -154.3945412645 0.833E-03 0.4639154434 0.0107966726 28040.8128
18 -154.3946780607 0.747E-03 0.4647921592 0.0108185490 29215.6501
19 -154.3947762567 0.720E-03 0.4652524591 0.0108418933 30465.9226
20 -154.3946979873 0.699E-03 0.4650644302 0.0108216345 32037.4466
22 -154.3946748491 0.638E-03 0.4652565557 0.0108080798 32757.6042
23 -154.3946238203 0.609E-03 0.4646767487 0.0108045785 33893.0717
24 -154.3945821274 0.584E-03 0.4641777193 0.0108018544 34370.4084
25 -154.3943986973 0.598E-03 0.4630768247 0.0107721317 34612.0601
26 -154.3944296139 0.575E-03 0.4635270685 0.0107743975 34880.5371
27 -154.3944104103 0.553E-03 0.4634564719 0.0107691372 36641.8105
28 -154.3946177034 0.569E-03 0.4646695189 0.0108050003 37762.2704
29 -154.3946866931 0.553E-03 0.4649623333 0.0108196052 39347.0556
30 -154.3947468500 0.528E-03 0.4652453560 0.0108301488 40097.0385
31 -154.3948893212 0.530E-03 0.4662662890 0.0108500678 40251.9625
32 -154.3948159169 0.519E-03 0.4658653522 0.0108366179 41745.4113
33 -154.3947678070 0.501E-03 0.4655944486 0.0108285523 42185.7236
34 -154.3947168412 0.489E-03 0.4652716301 0.0108205791 42966.9780
35 -154.3946196993 0.480E-03 0.4646656072 0.0108044110 43568.1902
36 -154.3945228105 0.476E-03 0.4641848491 0.0107849067 44148.9084
37 -154.3945909875 0.467E-03 0.4646275601 0.0107947466 44363.8143
38 -154.3945914122 0.454E-03 0.4647631518 0.0107916860 45319.9490
40 -154.3946722111 0.441E-03 0.4654461330 0.0107997598 45919.1557
41 -154.3946501301 0.430E-03 0.4654164816 0.0107936669 46469.2206
42 -154.3946636200 0.414E-03 0.4655069000 0.0107961310 47888.3109
43 -154.3948134361 0.432E-03 0.4666379018 0.0108169597 48443.4315
44 -154.3947453845 0.422E-03 0.4663014253 0.0108032137 50062.9066
47 -154.3949940682 0.425E-03 0.4677537380 0.0108459898 50077.0696
48 -154.3949276846 0.410E-03 0.4672445110 0.0108372558 50280.1930
49 -154.3950521849 0.421E-03 0.4680093374 0.0108587923 50985.4156
50 -154.3949591747 0.423E-03 0.4673332473 0.0108450365 51755.1089
51 -154.3949387871 0.416E-03 0.4673179166 0.0108392728 52224.9554
52 -154.3948824603 0.409E-03 0.4667819374 0.0108342047 52345.1985
53 -154.3947886920 0.413E-03 0.4661195880 0.0108197420 52348.1333
54 -154.3947607075 0.406E-03 0.4659398418 0.0108152489 52862.7926
55 -154.3947578837 0.395E-03 0.4659789541 0.0108131431 53299.6984
56 -154.3947575576 0.388E-03 0.4659764387 0.0108135073 53586.4731
58 -154.3949429693 0.397E-03 0.4670698415 0.0108440825 54107.1093
59 -154.3949293743 0.390E-03 0.4670117459 0.0108416143 54182.0152
60 -154.3950521856 0.403E-03 0.4678375332 0.0108609877 54479.6745
61 -154.3950852895 0.398E-03 0.4681891545 0.0108628020 54900.8897
62 -154.3951288220 0.393E-03 0.4684541393 0.0108697011 55235.6030
63 -154.3951776130 0.387E-03 0.4688306642 0.0108759443 56006.6916
65 -154.3952764260 0.382E-03 0.4694975728 0.0108915864 56226.3239
67 -154.3953097579 0.378E-03 0.4697299659 0.0108959294 56774.3623
68 -154.3952796842 0.373E-03 0.4695763646 0.0108902345 56809.6558
69 -154.3952564811 0.368E-03 0.4693611991 0.0108881860 57485.8135
70 -154.3952564770 0.366E-03 0.4693376613 0.0108884146 57570.3657
71 -154.3952399926 0.361E-03 0.4692475300 0.0108859666 58128.1508
73 -154.3952702713 0.354E-03 0.4693722858 0.0108921604 58513.4284
74 -154.3952188923 0.353E-03 0.4689875554 0.0108851502 59129.2795
75 -154.3952172972 0.348E-03 0.4689302715 0.0108858156 59506.9423
76 -154.3952164617 0.343E-03 0.4689420699 0.0108850995 59642.9570
77 -154.3951639106 0.341E-03 0.4686259308 0.0108768431 60093.3106
78 -154.3952296385 0.343E-03 0.4690964311 0.0108865346 60548.5191
80 -154.3952185896 0.337E-03 0.4691123822 0.0108826658 61292.1384
81 -154.3951951107 0.334E-03 0.4690185129 0.0108778519 61452.9611
82 -154.3952082100 0.330E-03 0.4691707957 0.0108789962 62122.8656
84 -154.3952593369 0.325E-03 0.4695318910 0.0108865506 62685.9067
85 -154.3952485769 0.321E-03 0.4694598900 0.0108847205 62800.1040
86 -154.3952279781 0.320E-03 0.4694183691 0.0108791830 63191.4969
87 -154.3952126898 0.316E-03 0.4693599825 0.0108755106 63842.8936
89 -154.3951752801 0.314E-03 0.4691541280 0.0108682357 63967.6672
90 -154.3951628405 0.311E-03 0.4690697722 0.0108664531 64238.4693
91 -154.3952626701 0.315E-03 0.4697750629 0.0108813525 64905.4227
92 -154.3952995356 0.314E-03 0.4699369670 0.0108892903 65353.8030
93 -154.3953004113 0.310E-03 0.4699595367 0.0108891216 65625.7756
94 -154.3952778324 0.308E-03 0.4698121502 0.0108854682 65628.2736
95 -154.3952999621 0.305E-03 0.4699648417 0.0108888072 65847.4083
96 -154.3953229439 0.303E-03 0.4700639219 0.0108935279 66198.8921
97 -154.3952664483 0.305E-03 0.4696779143 0.0108850456 66655.8343
98 -154.3952595670 0.302E-03 0.4695969776 0.0108849133 66802.5458
100 -154.3952465028 0.296E-03 0.4695315355 0.0108818561 67205.3450
101 -154.3952532934 0.293E-03 0.4696406063 0.0108813840 67449.6440
103 -154.3952072419 0.290E-03 0.4693816152 0.0108735084 68141.5022
104 -154.3952655833 0.293E-03 0.4697626584 0.0108827991 68679.4107
105 -154.3952807754 0.291E-03 0.4699141359 0.0108841883 69142.9017
106 -154.3952819992 0.288E-03 0.4699202988 0.0108844844 69173.5904
107 -154.3952310798 0.291E-03 0.4696020120 0.0108758298 69529.4373
108 -154.3951872217 0.292E-03 0.4692751084 0.0108695921 69622.6248
109 -154.3951534945 0.291E-03 0.4691261458 0.0108627614 69641.3758
110 -154.3951439717 0.289E-03 0.4690309647 0.0108621941 70221.4129
111 -154.3951346249 0.286E-03 0.4690317987 0.0108593272 70263.0985
112 -154.3951165889 0.284E-03 0.4688635767 0.0108577977 70636.6110
113 -154.3951086335 0.282E-03 0.4688378430 0.0108557597 71018.3677
114 -154.3951164123 0.279E-03 0.4688804773 0.0108571958 71354.9928
115 -154.3950888512 0.278E-03 0.4687197125 0.0108522833 71611.8803
117 -154.3950933136 0.274E-03 0.4687786323 0.0108523253 71924.0862
119 -154.3951042183 0.270E-03 0.4687945523 0.0108552882 71995.9895
120 -154.3950824222 0.268E-03 0.4686608374 0.0108514580 72785.1137
122 -154.3950249605 0.267E-03 0.4683802310 0.0108407426 73021.9001
123 -154.3950274403 0.265E-03 0.4683815793 0.0108414680 73717.2302
124 -154.3950307348 0.263E-03 0.4684322057 0.0108413492 74183.3071
125 -154.3950270154 0.261E-03 0.4684452635 0.0108398671 74341.0231
126 -154.3950033156 0.260E-03 0.4681975512 0.0108381312 74829.8630
127 -154.3950383161 0.260E-03 0.4684181357 0.0108440963 75488.7837
128 -154.3950959769 0.264E-03 0.4687944203 0.0108533018 75706.4001
131 -154.3951276813 0.259E-03 0.4690228859 0.0108581438 76057.3086
132 -154.3951280408 0.257E-03 0.4689921315 0.0108588683 76325.0149
134 -154.3951130595 0.256E-03 0.4687917509 0.0108586337 76742.0660
135 -154.3951616834 0.259E-03 0.4690777809 0.0108669737 76835.6017
136 -154.3951551040 0.257E-03 0.4690784222 0.0108650517 77141.0208
137 -154.3951675604 0.255E-03 0.4691728008 0.0108669261 77484.3715
138 -154.3951528130 0.254E-03 0.4691076925 0.0108637273 77919.8456
139 -154.3951865321 0.254E-03 0.4692960925 0.0108698894 77922.5463
140 -154.3952253963 0.255E-03 0.4695450029 0.0108764498 78124.1542
141 -154.3952467254 0.254E-03 0.4697114394 0.0108787260 78416.0720
142 -154.3952724348 0.253E-03 0.4698576545 0.0108832475 78769.5609
143 -154.3952357402 0.254E-03 0.4696217346 0.0108771756 79525.2757
146 -154.3952651621 0.254E-03 0.4698184636 0.0108822119 79775.3904
147 -154.3952571949 0.253E-03 0.4697762623 0.0108806446 79980.0888
148 -154.3952310027 0.252E-03 0.4696366236 0.0108758788 80335.1286
149 -154.3952191819 0.250E-03 0.4694156317 0.0108777324 80474.4070
150 -154.3952368795 0.249E-03 0.4695072299 0.0108809151 80519.9393
151 -154.3952441433 0.247E-03 0.4695692975 0.0108822943 81224.5966
152 -154.3952374492 0.246E-03 0.4695645917 0.0108803213 81415.1557
153 -154.3952294013 0.244E-03 0.4695247131 0.0108788583 81935.7486
154 -154.3952440384 0.243E-03 0.4695910040 0.0108819585 82511.0361
155 -154.3952552475 0.242E-03 0.4696445639 0.0108840984 82563.5668
156 -154.3952706709 0.241E-03 0.4697556575 0.0108865864 83024.7102
157 -154.3952247229 0.241E-03 0.4694838355 0.0108789016 83408.7100
159 -154.3952121639 0.238E-03 0.4694145271 0.0108767593 83434.8098
160 -154.3952250939 0.237E-03 0.4694883973 0.0108789464 83998.0430
162 -154.3952190984 0.236E-03 0.4694578839 0.0108775672 84067.0948
163 -154.3952134954 0.235E-03 0.4694580171 0.0108757273 84409.3675
165 -154.3952437384 0.235E-03 0.4696938389 0.0108796444 84874.3297
167 -154.3952127722 0.231E-03 0.4695245425 0.0108739845 85145.7694
168 -154.3951884047 0.231E-03 0.4693331413 0.0108708060 85175.4689
169 -154.3951760961 0.230E-03 0.4692672477 0.0108684661 85623.2283
170 -154.3951507835 0.230E-03 0.4691337523 0.0108638699 85982.6220
171 -154.3951514302 0.228E-03 0.4691414337 0.0108638159 86261.2043
172 -154.3951672568 0.228E-03 0.4692519868 0.0108661095 86668.3142
174 -154.3951403250 0.223E-03 0.4690200726 0.0108629983 87201.8696
175 -154.3951802477 0.226E-03 0.4692918494 0.0108690493 87811.4350
177 -154.3951930282 0.225E-03 0.4693867601 0.0108713176 88115.4416
180 -154.3952009446 0.221E-03 0.4694339031 0.0108726045 88610.8984
181 -154.3951689234 0.222E-03 0.4692183619 0.0108677918 88833.9077
182 -154.3951546485 0.221E-03 0.4691410291 0.0108652263 89250.5930
185 -154.3951407694 0.218E-03 0.4690815609 0.0108623483 89408.3028
186 -154.3951332702 0.216E-03 0.4690656015 0.0108603979 89675.8975
187 -154.3951439000 0.216E-03 0.4691198792 0.0108624209 90781.1618
191 -154.3951708412 0.212E-03 0.4693339329 0.0108655511 92027.1487
197 -154.3951623159 0.208E-03 0.4692695141 0.0108645180 92034.9403
198 -154.3951499499 0.208E-03 0.4692368431 0.0108612542 92818.9037
201 -154.3951582812 0.208E-03 0.4692390920 0.0108634624 92922.5405
203 -154.3951303802 0.207E-03 0.4690783183 0.0108585781 93263.7188
205 -154.3951367992 0.205E-03 0.4691066464 0.0108597832 93508.4343
206 -154.3951211558 0.204E-03 0.4689796001 0.0108577108 93532.9375
207 -154.3951110973 0.204E-03 0.4689131289 0.0108562466 94010.1117
210 -154.3951064662 0.200E-03 0.4689930271 0.0108529105 94051.6614
211 -154.3950963390 0.199E-03 0.4689167731 0.0108515519 94139.6674
212 -154.3950955781 0.198E-03 0.4689073810 0.0108514453 94250.6117
213 -154.3950694030 0.199E-03 0.4687646867 0.0108467516 95018.4564
215 -154.3950755166 0.198E-03 0.4688151850 0.0108477123 95131.9920
216 -154.3950829666 0.197E-03 0.4688752602 0.0108485762 95242.5719
217 -154.3950882168 0.196E-03 0.4689032505 0.0108495199 95707.3121
218 -154.3951040357 0.196E-03 0.4690153560 0.0108519305 95931.8144
220 -154.3951120583 0.194E-03 0.4690366143 0.0108536081 96148.6239
221 -154.3951559745 0.198E-03 0.4692898488 0.0108612765 96555.6260
224 -154.3951668402 0.195E-03 0.4694920609 0.0108604770 96929.1051
226 -154.3951283842 0.195E-03 0.4692252643 0.0108547118 97314.6058
227 -154.3951084875 0.195E-03 0.4691295614 0.0108510647 97597.7269
229 -154.3951270009 0.195E-03 0.4692428660 0.0108543451 97938.3226
230 -154.3951340205 0.194E-03 0.4692889670 0.0108555766 97974.4652
231 -154.3951212320 0.194E-03 0.4692061324 0.0108535269 98215.9729
232 -154.3951294592 0.193E-03 0.4692693921 0.0108546976 98719.6254
234 -154.3951292485 0.192E-03 0.4692885219 0.0108541378 98834.3936
235 -154.3951372340 0.191E-03 0.4693120650 0.0108562174 98873.7265
236 -154.3951400189 0.190E-03 0.4693199891 0.0108570619 99184.2727
237 -154.3951198979 0.191E-03 0.4691768680 0.0108539873 99347.4720
241 -154.3951126132 0.189E-03 0.4691912655 0.0108517051 99658.1507
243 -154.3950969746 0.189E-03 0.4690870840 0.0108493376 99948.0623
244 -154.3951254963 0.190E-03 0.4692754463 0.0108537106 **********
248 -154.3951017185 0.188E-03 0.4691025816 0.0108504299 **********
250 -154.3950991368 0.186E-03 0.4691278051 0.0108490631 **********
251 -154.3950970633 0.186E-03 0.4691111353 0.0108487642 **********
252 -154.3950718579 0.187E-03 0.4689545928 0.0108445576 **********
253 -154.3950512323 0.187E-03 0.4688267238 0.0108410950 **********
259 -154.3950507857 0.185E-03 0.4688272256 0.0108406038 **********
260 -154.3950425112 0.184E-03 0.4687882055 0.0108392711 **********
263 -154.3950325658 0.182E-03 0.4687353749 0.0108373488 **********
264 -154.3950187228 0.182E-03 0.4686547717 0.0108349501 **********
265 -154.3950168056 0.181E-03 0.4686612105 0.0108342847 **********
266 -154.3950269975 0.181E-03 0.4686995660 0.0108367648 **********
267 -154.3950356575 0.181E-03 0.4687550731 0.0108381720 **********
269 -154.3950240182 0.179E-03 0.4687132586 0.0108357130 **********
270 -154.3950304072 0.179E-03 0.4687302967 0.0108372033 **********
271 -154.3950315401 0.178E-03 0.4687335076 0.0108372675 **********
275 -154.3949761078 0.178E-03 0.4684143007 0.0108277985 **********
276 -154.3949574306 0.179E-03 0.4682962974 0.0108248702 **********
277 -154.3949474213 0.178E-03 0.4682579543 0.0108228309 **********
280 -154.3949374243 0.178E-03 0.4682398873 0.0108204658 **********
281 -154.3949342191 0.177E-03 0.4682190363 0.0108200250 **********
286 -154.3949716634 0.174E-03 0.4684860085 0.0108254596 **********
287 -154.3949798795 0.174E-03 0.4685223725 0.0108271331 **********
288 -154.3949910821 0.174E-03 0.4685863125 0.0108289729 **********
289 -154.3949866714 0.173E-03 0.4685696376 0.0108281081 **********
291 -154.3949987841 0.172E-03 0.4686513127 0.0108298648 **********
292 -154.3950015585 0.172E-03 0.4686723126 0.0108301439 **********
293 -154.3950165361 0.172E-03 0.4687625436 0.0108327721 **********
294 -154.3950240745 0.171E-03 0.4688105514 0.0108338189 **********
296 -154.3950301821 0.171E-03 0.4688693195 0.0108346393 **********
297 -154.3950310247 0.170E-03 0.4688889335 0.0108344759 **********
298 -154.3950242158 0.170E-03 0.4688287237 0.0108336934 **********
299 -154.3950251006 0.169E-03 0.4688259712 0.0108340619 **********
302 -154.3950157602 0.168E-03 0.4687571914 0.0108325845 **********
303 -154.3950069732 0.167E-03 0.4687066714 0.0108310437 **********
304 -154.3950354229 0.169E-03 0.4688707571 0.0108360455 **********
305 -154.3950436258 0.169E-03 0.4689236949 0.0108373247 **********
306 -154.3950526690 0.169E-03 0.4689802881 0.0108389321 **********
307 -154.3950635268 0.168E-03 0.4690266359 0.0108412906 **********
310 -154.3950533382 0.167E-03 0.4689658763 0.0108395679 **********
311 -154.3950637075 0.167E-03 0.4690199871 0.0108415113 **********
312 -154.3950664381 0.167E-03 0.4690217220 0.0108423053 **********
313 -154.3950599764 0.166E-03 0.4689694934 0.0108415042 **********
317 -154.3950618519 0.164E-03 0.4689886957 0.0108414601 **********
319 -154.3950569059 0.163E-03 0.4689730968 0.0108404556 **********
320 -154.3950481693 0.163E-03 0.4689222129 0.0108389626 **********
322 -154.3950212578 0.162E-03 0.4687248520 0.0108347973 **********
324 -154.3950191622 0.161E-03 0.4687073220 0.0108346108 **********
325 -154.3950204271 0.161E-03 0.4687380657 0.0108342871 **********
328 -154.3949896735 0.160E-03 0.4685597017 0.0108289806 **********
329 -154.3949887062 0.160E-03 0.4685484523 0.0108288925 **********
330 -154.3949755341 0.160E-03 0.4684672471 0.0108266307 **********
331 -154.3949748981 0.160E-03 0.4684538537 0.0108267366 **********
332 -154.3949780878 0.159E-03 0.4684916966 0.0108268179 **********
335 -154.3949894075 0.159E-03 0.4685376716 0.0108291387 **********
339 -154.3949781037 0.157E-03 0.4684955600 0.0108266498 **********
340 -154.3949741084 0.157E-03 0.4684837039 0.0108257432 **********
342 -154.3950130823 0.158E-03 0.4687203859 0.0108324123 **********
343 -154.3950192050 0.158E-03 0.4687545587 0.0108336325 **********
344 -154.3950239001 0.158E-03 0.4687929918 0.0108342636 **********
346 -154.3950573857 0.160E-03 0.4689934268 0.0108398322 **********
347 -154.3950616754 0.159E-03 0.4690311202 0.0108402899 **********
348 -154.3950672414 0.159E-03 0.4690630619 0.0108411470 **********
353 -154.3950741805 0.157E-03 0.4691186122 0.0108420689 **********
356 -154.3950718931 0.157E-03 0.4691382903 0.0108410418 **********
357 -154.3950645776 0.157E-03 0.4690910900 0.0108398240 **********
359 -154.3950621011 0.156E-03 0.4690621237 0.0108397458 **********
360 -154.3950451892 0.156E-03 0.4689413580 0.0108373267 **********
362 -154.3950554351 0.155E-03 0.4690086385 0.0108388735 **********
364 -154.3950631638 0.155E-03 0.4690812938 0.0108397569 **********
367 -154.3950635554 0.154E-03 0.4690720081 0.0108397913 **********
368 -154.3950640817 0.153E-03 0.4690681818 0.0108399864 **********
369 -154.3950561958 0.153E-03 0.4690262843 0.0108385413 **********
370 -154.3950506147 0.153E-03 0.4689976469 0.0108375535 **********
371 -154.3950541620 0.152E-03 0.4690063764 0.0108385107 **********
372 -154.3950592976 0.152E-03 0.4690334942 0.0108394615 **********
378 -154.3950437342 0.152E-03 0.4689369218 0.0108368925 **********
379 -154.3950561664 0.152E-03 0.4690152001 0.0108389399 **********
380 -154.3950467648 0.152E-03 0.4689608355 0.0108374096 **********
381 -154.3950464264 0.151E-03 0.4689450778 0.0108376841 **********
384 -154.3950309881 0.149E-03 0.4688582241 0.0108350771 **********
385 -154.3950319043 0.149E-03 0.4688584086 0.0108353984 **********
388 -154.3950086802 0.149E-03 0.4687029882 0.0108317497 **********
390 -154.3950190445 0.148E-03 0.4687599003 0.0108335524 **********
392 -154.3950087079 0.148E-03 0.4686841292 0.0108320549 **********
393 -154.3950112766 0.148E-03 0.4687111636 0.0108321796 **********
394 -154.3950203785 0.148E-03 0.4687611068 0.0108337395 **********
395 -154.3950313369 0.148E-03 0.4688285668 0.0108355984 **********
398 -154.3950180143 0.147E-03 0.4687472274 0.0108333544 **********
401 -154.3950281013 0.146E-03 0.4687997639 0.0108352554 **********
403 -154.3950302068 0.145E-03 0.4688152599 0.0108354194 **********
405 -154.3950478910 0.145E-03 0.4689331165 0.0108381136 **********
406 -154.3950403077 0.145E-03 0.4688922092 0.0108367208 **********
407 -154.3950401495 0.145E-03 0.4688931063 0.0108367358 **********
410 -154.3950452296 0.144E-03 0.4689333493 0.0108372855 **********
421 -154.3950385326 0.141E-03 0.4688783424 0.0108364376 **********
422 -154.3950306803 0.141E-03 0.4688226574 0.0108352744 **********
423 -154.3950290765 0.140E-03 0.4688046890 0.0108351531 **********
427 -154.3950402874 0.140E-03 0.4688795029 0.0108369499 **********
428 -154.3950343371 0.139E-03 0.4688369481 0.0108361020 **********
429 -154.3950298115 0.139E-03 0.4687971906 0.0108356254 **********
431 -154.3950404058 0.139E-03 0.4688545461 0.0108375159 **********
432 -154.3950357997 0.138E-03 0.4688187565 0.0108369703 **********
433 -154.3950442969 0.138E-03 0.4688542296 0.0108387555 **********
437 -154.3950358234 0.137E-03 0.4687936138 0.0108374763 **********
438 -154.3950417823 0.137E-03 0.4688375088 0.0108382074 **********
440 -154.3950322974 0.137E-03 0.4687633596 0.0108368829 **********
========== ================= =========== =============== =============== =================
n_d = 12033622
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 65.273796 GB ] [ VIRT MEM : 71.373062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 312749.038693 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 11861627
.. >>>>> [ RES MEM : 65.273796 GB ] [ VIRT MEM : 71.373062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 312749.064337 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 11861627
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9023072699083283
Summary at N_det = 12033622
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.32601411
# PT2 -0.06901639 0.00013690
# rPT2 -0.06827650 0.00013543
#
# E+PT2 -154.39503050 0.00013690
# E+rPT2 -154.39429060 0.00013543
# ============ =============================
N_det = 12033622
N_states = 1
N_sop = 740868
* State 1
< S^2 > = 2.929292111260953E-011
E = -154.326014109522
Variance = 0.468740655141230
PT norm = 0.104099835306428
PT2 = -6.901639231323162E-002
rPT2 = -6.827649524790880E-002
E+PT2 = -154.395030501835 +/- 1.368975503941902E-004
E+rPT2 = -154.394290604769 +/- 1.354299266545019E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.466477413301
Vee = 148.439451797195
Vecp = 0.000000000000000E+000
T = 154.177541699633
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0750 -154.40681290
-0.0823 -154.40436815
-0.0898 -154.40532483
-0.0989 -154.40383279
-0.1093 -154.40277868
-0.1215 -154.40240628
-0.1390 -154.40098722
=========== ===================
* Number of unique beta determinants 1704908
* Number of unique alpha determinants 1704908
.. >>>>> [ RES MEM : 71.962368 GB ] [ VIRT MEM : 82.746239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 327964.914329 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 24067260
* Number of threads for diagonalization 72
* Memory(Gb) 39.69852154329419
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.3260141114 0.000000 0.147E-02
2 -154.3336264111 0.000000 0.169E-03
3 -154.3338301465 0.000000 0.208E-04
4 -154.3338700640 0.000000 0.174E-05
5 -154.3338759008 0.000000 0.389E-06
6 -154.3338771561 0.000000 0.782E-07
7 -154.3338774546 0.000000 0.216E-07
8 -154.3338775311 0.000000 0.626E-08
9 -154.3338775538 0.000000 0.193E-08
10 -154.3338775609 0.000000 0.626E-09
11 -154.3338775632 0.000000 0.184E-09
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