loos/CBD
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity
47ae507ecd
CBD/CIPSI/D4h/AVTZ/CBD_D4h_AVTZ.nofci.out

4608 lines
272 KiB
Plaintext
Raw Blame History

Date: 20/03/2021 20:03:39
===============
Quantum Package
===============
Git Commit: Fixing zmq bug
Git Date : Tue Mar 2 14:27:22 2021 +0100
Git SHA1 : ee9f4516b39d8dd8fa2476d3d5d738bacfd91718
EZFIO Dir : CBD_D4h
Task server running : tcp://172.28.1.49:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.009235 GB ] [ VIRT MEM : 0.141872 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000752 s ] [ CPU TIME: 0.017066 s ] <<<<< ..
* mo_num 276
MO map initialized: 730632651
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016518 GB ] [ VIRT MEM : 4.868744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.054641 s ] [ CPU TIME: 0.116078 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016758 GB ] [ VIRT MEM : 4.868744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.081526 s ] [ CPU TIME: 1.710739 s ] <<<<< ..
* N_int 5
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016758 GB ] [ VIRT MEM : 4.868744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.115973 s ] [ CPU TIME: 3.944186 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016758 GB ] [ VIRT MEM : 4.868744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.118267 s ] [ CPU TIME: 4.093332 s ] <<<<< ..
AO map initialized : 1318950480
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.026302 GB ] [ VIRT MEM : 4.882862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.154302 s ] [ CPU TIME: 6.470525 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.026302 GB ] [ VIRT MEM : 4.882862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.157740 s ] [ CPU TIME: 6.697255 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.026302 GB ] [ VIRT MEM : 4.882862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.158364 s ] [ CPU TIME: 6.738788 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.026413 GB ] [ VIRT MEM : 4.886768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.166154 s ] [ CPU TIME: 7.115786 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.026562 GB ] [ VIRT MEM : 4.886768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.169988 s ] [ CPU TIME: 7.329503 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.026627 GB ] [ VIRT MEM : 4.886768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.176779 s ] [ CPU TIME: 7.643007 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.026627 GB ] [ VIRT MEM : 4.886768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.247529 s ] [ CPU TIME: 12.302275 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.026855 GB ] [ VIRT MEM : 4.886768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.250698 s ] [ CPU TIME: 12.497910 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.028347 GB ] [ VIRT MEM : 5.129204 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.405564 s ] [ CPU TIME: 20.671865 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.028549 GB ] [ VIRT MEM : 5.137024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.416802 s ] [ CPU TIME: 21.402121 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.028770 GB ] [ VIRT MEM : 5.137024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.421087 s ] [ CPU TIME: 21.685423 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.028782 GB ] [ VIRT MEM : 5.137024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.424729 s ] [ CPU TIME: 21.926465 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.028786 GB ] [ VIRT MEM : 5.137024 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.428201 s ] [ CPU TIME: 22.155780 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0747 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 7401.05234909058 MB
Number of AO integrals : 625474990
cpu time : 8196.73353000000 s
wall time : 123.001245021820 s ( x 66.6394354670632 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 6.362335 GB ] [ VIRT MEM : 12.767433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.168665 s ] [ CPU TIME: 8203.012799 s ] <<<<< ..
Read mo_coef
Buffers : 527.9827 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 16.544933 GB ] [ VIRT MEM : 41.338627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.218340 s ] [ CPU TIME: 8267.689940 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 16.568600 GB ] [ VIRT MEM : 41.338627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.220302 s ] [ CPU TIME: 8267.829832 s ] <<<<< ..
12.50000 % in 52.5660300254822 s 5654.56085586548 MB
28.12500 % in 117.969561100006 s 13921.1409606934 MB
45.62500 % in 185.368399143219 s 13923.9502754211 MB
64.06250 % in 226.453572034836 s 13923.9486351013 MB
75.00000 % in 292.203639030457 s 13923.9512863159 MB
Molecular integrals provided:
Size of MO map 13923.9459838867 MB
Number of MO integrals: 730629384
cpu time : 22660.4358460000 s
wall time : 340.052546024323 s ( x 66.6380420053647 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 24.658913 GB ] [ VIRT MEM : 31.245869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 463.240782 s ] [ CPU TIME: 30865.652762 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 24.658913 GB ] [ VIRT MEM : 31.245869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 463.246762 s ] [ CPU TIME: 30866.027986 s ] <<<<< ..
* mo_label Natural
* Number of determinants 743
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 24.658913 GB ] [ VIRT MEM : 31.245869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 463.255388 s ] [ CPU TIME: 30866.569511 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 24.658913 GB ] [ VIRT MEM : 31.245869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 463.256051 s ] [ CPU TIME: 30866.611050 s ] <<<<< ..
* Dimension of the psi arrays 100000
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 24.666454 GB ] [ VIRT MEM : 31.253326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 463.311500 s ] [ CPU TIME: 30869.726475 s ] <<<<< ..
Read psi_coef 743 2
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 24.666477 GB ] [ VIRT MEM : 31.253326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 463.341773 s ] [ CPU TIME: 30871.589861 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 24.666477 GB ] [ VIRT MEM : 31.253326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 463.342413 s ] [ CPU TIME: 30871.631362 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 26.846039 GB ] [ VIRT MEM : 33.450058 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 481.846070 s ] [ CPU TIME: 30972.145017 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 26.846039 GB ] [ VIRT MEM : 33.450058 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 481.847515 s ] [ CPU TIME: 30972.145704 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 26.846039 GB ] [ VIRT MEM : 33.450058 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 481.848636 s ] [ CPU TIME: 30972.146320 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 26.852814 GB ] [ VIRT MEM : 33.516277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 481.889674 s ] [ CPU TIME: 30974.814436 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 26.852814 GB ] [ VIRT MEM : 33.516277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 493.830189 s ] [ CPU TIME: 30998.881984 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 26.852814 GB ] [ VIRT MEM : 33.516277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 493.830694 s ] [ CPU TIME: 30998.882340 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 26.852814 GB ] [ VIRT MEM : 33.516277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 504.902875 s ] [ CPU TIME: 31024.192904 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 26.864304 GB ] [ VIRT MEM : 33.516277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 523.498792 s ] [ CPU TIME: 32358.129190 s ] <<<<< ..
.. >>>>> [ RES MEM : 26.864304 GB ] [ VIRT MEM : 33.516277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 523.499080 s ] [ CPU TIME: 32358.150716 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 26.864304 GB ] [ VIRT MEM : 33.516277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 523.499813 s ] [ CPU TIME: 32358.203034 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 26.873169 GB ] [ VIRT MEM : 33.523735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 523.551720 s ] [ CPU TIME: 32361.877898 s ] <<<<< ..
.. >>>>> [ RES MEM : 26.873398 GB ] [ VIRT MEM : 33.523735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 523.602740 s ] [ CPU TIME: 32365.447219 s ] <<<<< ..
.. >>>>> [ RES MEM : 26.873398 GB ] [ VIRT MEM : 33.531193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 523.622701 s ] [ CPU TIME: 32366.860223 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 26.873398 GB ] [ VIRT MEM : 33.531193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 523.623421 s ] [ CPU TIME: 32366.911191 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.873398 GB ] [ VIRT MEM : 33.531193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 523.624116 s ] [ CPU TIME: 32366.960290 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.873398 GB ] [ VIRT MEM : 33.531193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 523.624813 s ] [ CPU TIME: 32367.009745 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.873398 GB ] [ VIRT MEM : 33.531193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 523.625580 s ] [ CPU TIME: 32367.063800 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 26.873398 GB ] [ VIRT MEM : 33.531193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 523.626141 s ] [ CPU TIME: 32367.103371 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 26.873398 GB ] [ VIRT MEM : 33.531193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 523.626743 s ] [ CPU TIME: 32367.146198 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 26.873398 GB ] [ VIRT MEM : 33.531193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 523.628065 s ] [ CPU TIME: 32367.239504 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 26.873398 GB ] [ VIRT MEM : 33.531193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 523.628736 s ] [ CPU TIME: 32367.287075 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of configurations 383
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 26.917339 GB ] [ VIRT MEM : 33.593391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 523.635638 s ] [ CPU TIME: 32367.740113 s ] <<<<< ..
.. >>>>> [ RES MEM : 26.917339 GB ] [ VIRT MEM : 33.593391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 523.640867 s ] [ CPU TIME: 32368.115684 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 26.924812 GB ] [ VIRT MEM : 33.593910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 523.760865 s ] [ CPU TIME: 32376.733237 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 26.924812 GB ] [ VIRT MEM : 33.598293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 523.761615 s ] [ CPU TIME: 32376.787555 s ] <<<<< ..
!!!!!!!! WARNING !!!!!!!!!
Within the 766 determinants selected
and the 16 states requested
We did not find only states with S^2 values close to 0.000000000000000E+000
We will then set the first N_states eigenvectors of the H matrix
as the CI_eigenvectors
You should consider more states and maybe ask for s2_eig to be .True. or just
enlarge the CI space
.. >>>>> [ RES MEM : 27.249001 GB ] [ VIRT MEM : 34.086296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 525.001552 s ] [ CPU TIME: 32412.086838 s ] <<<<< ..
* Energy of state 1 -153.6845147056314
* S^2 of state 1 0.3045886618366975E-24
* Energy of state 2 -153.6960702194667
* S^2 of state 2 2.000000000000000
* Saved determinants 766
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 27.249409 GB ] [ VIRT MEM : 34.086735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 525.118672 s ] [ CPU TIME: 32419.214608 s ] <<<<< ..
* Number of generators 712
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 27.249409 GB ] [ VIRT MEM : 34.086735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 525.119344 s ] [ CPU TIME: 32419.262590 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 27.249409 GB ] [ VIRT MEM : 34.086735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 525.120012 s ] [ CPU TIME: 32419.309937 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000 1.002450
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 27.249409 GB ] [ VIRT MEM : 34.086735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 525.120838 s ] [ CPU TIME: 32419.368415 s ] <<<<< ..
* Number of unique beta determinants 384
* Number of unique alpha determinants 384
.. >>>>> [ RES MEM : 27.250397 GB ] [ VIRT MEM : 34.101685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 525.143261 s ] [ CPU TIME: 32420.923157 s ] <<<<< ..
* Number of selectors 712
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 27.259445 GB ] [ VIRT MEM : 34.118183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 525.162812 s ] [ CPU TIME: 32422.307713 s ] <<<<< ..
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6845147056314
* PT2 Energy denominator -153.6960702194667
* Estimated memory/thread (Gb) 0.2168715000152588E-03
* 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 virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 27.262947 GB ] [ VIRT MEM : 34.128460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 525.207486 s ] [ CPU TIME: 32424.872702 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.016567 GB ] [ VIRT MEM : 33.884621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 525.279500 s ] [ CPU TIME: 32427.683393 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.016567 GB ] [ VIRT MEM : 33.884621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 525.281450 s ] [ CPU TIME: 32427.822373 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.016567 GB ] [ VIRT MEM : 33.884621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 525.283442 s ] [ CPU TIME: 32427.963902 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.016567 GB ] [ VIRT MEM : 33.884621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 525.284823 s ] [ CPU TIME: 32428.062592 s ] <<<<< ..
Overlap of perturbed states:
0.486868545781534 3.750685698716183E-014
3.750685698716183E-014 0.413972280208261
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000 1.002450
* Correlation ratio 0.6972609853264210E-01
Summary at N_det = 766
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.68451471 -153.69607022
# Excit. (au) 0.00000000 -0.01155551
# Excit. (eV) 0.00000000 -0.31444167
# PT2 -0.89379438 0.00000000 -0.88977380 0.00000000
# rPT2 -0.60112535 0.00000000 -0.62927245 0.00000000
#
# E+PT2 -154.57830908 0.00000000 -154.58584401 0.00000000
# E+rPT2 -154.28564006 0.00000000 -154.32534267 0.00000000
# Excit. (au) 0.00000000 0.00000000 -0.00753493 0.00000000
# Excit. (eV) 0.00000000 0.00000000 -0.20503601 0.00000000
# ============ ============================= =============================
N_det = 766
N_states = 2
N_cfg = 383
* State 1
< S^2 > = 3.045886618366975E-025
E = -153.684514705631
Variance = 2.46527519756853 +/- 0.000000000000000E+000
PT norm = 0.697759661904824 +/- 0.000000000000000E+000
PT2 = -0.893794377669422 +/- 0.000000000000000E+000
rPT2 = -0.601125351804132 +/- 0.000000000000000E+000
E+PT2 = -154.578309083301 +/- 0.000000000000000E+000
E+rPT2 = -154.285640057436 +/- 0.000000000000000E+000
* State 2
< S^2 > = 2.00000000000000
E = -153.696070219467
Variance = 2.43829092616271 +/- 0.000000000000000E+000
PT norm = 0.643406776626001 +/- 0.000000000000000E+000
PT2 = -0.889773795392989 +/- 0.000000000000000E+000
rPT2 = -0.629272446035460 +/- 0.000000000000000E+000
E+PT2 = -154.585844014860 +/- 0.000000000000000E+000
E+rPT2 = -154.325342665502 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = -1.155551383527609E-002 -0.314441670365820
-----
Variational + perturbative Energy difference (au | eV)
Delta E = -7.534931558842439E-003 -0.205036011312771
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = -3.970260806659298E-002 -1.08036341579446
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 27.017765 GB ] [ VIRT MEM : 33.884628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 679.706553 s ] [ CPU TIME: 43337.160429 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 = 99.4498196070447
Ven = -556.960473288900
Vee = 150.132003038810
Vecp = 0.000000000000000E+000
T = 153.694135937415
State 2
---------
Vnn = 99.4498196070447
Ven = -556.952375690857
Vee = 150.121407973995
Vecp = 0.000000000000000E+000
T = 153.685077890351
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 27.104523 GB ] [ VIRT MEM : 33.969032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 679.781669 s ] [ CPU TIME: 43342.291731 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 27.104527 GB ] [ VIRT MEM : 33.969032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 679.806958 s ] [ CPU TIME: 43344.046199 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 27.104527 GB ] [ VIRT MEM : 33.969032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 679.810320 s ] [ CPU TIME: 43344.270805 s ] <<<<< ..
* Number of unique alpha determinants 803
* Number of unique beta determinants 803
* Saved determinants 1860
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 27.106239 GB ] [ VIRT MEM : 33.969032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 680.006515 s ] [ CPU TIME: 43355.298113 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 27.106239 GB ] [ VIRT MEM : 33.969032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 680.007159 s ] [ CPU TIME: 43355.344917 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 27.106239 GB ] [ VIRT MEM : 33.969032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 680.007744 s ] [ CPU TIME: 43355.387208 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 27.106239 GB ] [ VIRT MEM : 33.969032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 680.008346 s ] [ CPU TIME: 43355.429768 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.106239 GB ] [ VIRT MEM : 33.969032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 680.008620 s ] [ CPU TIME: 43355.449908 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 16
* Number of determinants 1860
* Number of threads for diagonalization 72
* Memory(Gb) 0.1629151403903961E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
0 -153.6960702195 2.000000 0.180E+00 -153.6845147056 0.000000 0.252E+00
1 -153.8585343986 2.000005 0.294E-02 -153.8541012465 0.002933 0.562E-02
2 -153.8624754495 1.999999 0.863E-04 -153.8618577023 0.000137 0.152E-03
3 -153.8626161294 1.999999 0.555E-05 -153.8620919838 0.000008 0.672E-05
4 -153.8626275254 2.000000 0.149E-05 -153.8621033401 0.000001 0.125E-05
5 -153.8626305781 2.000000 0.280E-06 -153.8621061636 0.000000 0.363E-06
6 -153.8626311372 2.000000 0.503E-07 -153.8621069885 0.000000 0.820E-07
7 -153.8626312242 2.000000 0.819E-08 -153.8621071509 0.000000 0.127E-07
8 -153.8626312410 2.000000 0.171E-08 -153.8621071812 0.000000 0.327E-08
9 -153.8626312450 2.000000 0.296E-09 -153.8621071892 0.000000 0.979E-09
10 -153.8626312457 2.000000 0.687E-10 -153.8621071915 0.000000 0.215E-09
11 -153.8626312459 2.000000 0.155E-10 -153.8621071920 0.000000 0.520E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 27.121323 GB ] [ VIRT MEM : 33.927418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 680.745343 s ] [ CPU TIME: 43408.309860 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.117001 GB ] [ VIRT MEM : 33.922077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 680.746377 s ] [ CPU TIME: 43408.384782 s ] <<<<< ..
* Energy of state 1 -153.8626312458545
* S^2 of state 1 1.999999937302805
* Energy of state 2 -153.8621071920379
* S^2 of state 2 0.9732502374667321E-10
* Saved determinants 1860
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 27.117435 GB ] [ VIRT MEM : 33.922638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 680.876413 s ] [ CPU TIME: 43414.773477 s ] <<<<< ..
* Number of generators 1804
* Number of comb teeth 47
Using 1/c_max^2 weight in selection
# Total weight 1.000000 1.008519
.. >>>>> [ RES MEM : 27.117435 GB ] [ VIRT MEM : 33.922638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 680.887342 s ] [ CPU TIME: 43415.555217 s ] <<<<< ..
* Number of selectors 1804
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8626312458545
* PT2 Energy denominator -153.8621071920379
.. >>>>> [ RES MEM : 27.114765 GB ] [ VIRT MEM : 33.922989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 680.892164 s ] [ CPU TIME: 43415.901480 s ] <<<<< ..
* Number of generators 1775
* Number of comb teeth 41
.. >>>>> [ RES MEM : 27.114765 GB ] [ VIRT MEM : 33.922989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 680.902746 s ] [ CPU TIME: 43416.657827 s ] <<<<< ..
* Number of selectors 1775
* pt2_n_tasks_max 1
* Number of tasks 1775
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1266804048791528
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.462206 0.325E-03 2.044162 0.140E-02 0.185975 0.943E-04 140.5988
9 -154.462511 0.129E-03 2.045454 0.590E-03 0.186054 0.385E-04 150.4587
24 -154.462331 0.457E-04 2.044676 0.219E-03 0.186008 0.112E-04 171.3005
32 -154.462345 0.343E-04 2.044697 0.126E-03 0.186014 0.101E-04 181.2213
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 27.073212 GB ] [ VIRT MEM : 33.851295 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 863.185981 s ] [ CPU TIME: 54128.872759 s ] <<<<< ..
* Number of generators 1783
* Number of comb teeth 40
.. >>>>> [ RES MEM : 27.073212 GB ] [ VIRT MEM : 33.851295 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 863.197077 s ] [ CPU TIME: 54129.512275 s ] <<<<< ..
* Number of selectors 1783
* pt2_n_tasks_max 1
* Number of tasks 1783
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1266810089722276
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.416748 0.370E-03 2.059444 0.174E-02 0.190657 0.116E-03 138.7724
7 -154.417294 0.310E-03 2.061802 0.125E-02 0.190793 0.899E-04 141.1010
12 -154.417374 0.133E-03 2.061916 0.501E-03 0.190828 0.430E-04 154.3819
27 -154.417224 0.620E-04 2.061187 0.343E-03 0.190792 0.163E-04 190.7202
30 -154.417297 0.527E-04 2.061407 0.319E-03 0.190816 0.126E-04 195.2126
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.186028030880901 -1.069456013571103E-005
-1.069456013571103E-005 0.190837617553186
-------
.. >>>>> [ RES MEM : 27.072075 GB ] [ VIRT MEM : 33.849014 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1058.434225 s ] [ CPU TIME: 68129.771119 s ] <<<<< ..
* Number of generators 1804
* Number of comb teeth 47
Using 1/c_max^2 weight in selection
# Total weight 1.000000 1.008519
.. >>>>> [ RES MEM : 27.072075 GB ] [ VIRT MEM : 33.849014 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1058.444341 s ] [ CPU TIME: 68130.484487 s ] <<<<< ..
* Number of selectors 1804
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000 1.008519
* Correlation ratio 0.3061928215420868
Summary at N_det = 1860
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.86263125 -153.86210719
# Excit. (au) 0.00000000 0.00052405
# Excit. (eV) 0.00000000 0.01426024
# PT2 -0.59976190 0.00001111 -0.55526691 0.00002473
# rPT2 -0.50568948 0.00000937 -0.46628264 0.00002076
#
# E+PT2 -154.46239315 0.00001111 -154.41737410 0.00002473
# E+rPT2 -154.36832073 0.00000937 -154.32838984 0.00002076
# Excit. (au) 0.00000000 0.00001571 0.04501905 0.00002711
# Excit. (eV) 0.00000000 0.00042745 1.22503110 0.00073763
# ============ ============================= =============================
N_det = 1860
N_states = 2
N_cfg = 535
* State 1
< S^2 > = 1.99999993730280
E = -153.862631245854
Variance = 2.04483074791206 +/- 4.535685956218770E-005
PT norm = 0.431309669357065 +/- 3.640304479162013E-006
PT2 = -0.599761903734082 +/- 1.110745690585261E-005
rPT2 = -0.505689484664726 +/- 9.365256652157491E-006
E+PT2 = -154.462393149589 +/- 1.110745690585261E-005
E+rPT2 = -154.368320730519 +/- 9.365256652157491E-006
* State 2
< S^2 > = 9.732502374667321E-011
E = -153.862107192038
Variance = 2.06168598189708 +/- 1.070123532259639E-004
PT norm = 0.436849650970658 +/- 7.505455521612294E-006
PT2 = -0.555266912085649 +/- 2.472727994597119E-005
rPT2 = -0.466282643326766 +/- 2.076461104476891E-005
E+PT2 = -154.417374104123 +/- 2.472727994597119E-005
E+rPT2 = -154.328389835365 +/- 2.076461104476891E-005
-----
Variational Energy difference (au | eV)
Delta E = 5.240538166049191E-004 1.426023626502773E-002
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 4.501904546503321E-002 1.22503110256210
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 3.993089515455239E-002 1.08657542629301
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.001869290916
Vee = 149.825855900739
Vecp = 0.000000000000000E+000
T = 153.863562537278
State 2
---------
Vnn = 99.4498196070447
Ven = -557.089917837047
Vee = 149.877365066098
Vecp = 0.000000000000000E+000
T = 153.900625971867
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6011 -154.80642381
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.6293 -154.33710721 0.46931660 12.77076019
=========== =================== =================== ===================
* Number of unique alpha determinants 1548
* Number of unique beta determinants 1548
* Saved determinants 4502
.. >>>>> [ RES MEM : 27.155342 GB ] [ VIRT MEM : 33.929913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1058.786664 s ] [ CPU TIME: 68147.449128 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 16
* Number of determinants 4502
* Number of threads for diagonalization 72
* Memory(Gb) 0.3449400141835213E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
0 -153.8626312459 2.000000 0.413E-01 -153.8621071920 0.000000 0.426E-01
1 -153.9454858263 0.005863 0.689E-03 -153.9455587394 1.994189 0.660E-03
2 -153.9469069859 0.000003 0.209E-04 -153.9469760602 1.999999 0.195E-04
3 -153.9469510293 0.000000 0.109E-05 -153.9470192570 2.000000 0.103E-05
4 -153.9469533629 0.000000 0.108E-06 -153.9470215432 2.000000 0.101E-06
5 -153.9469536197 0.000000 0.339E-07 -153.9470217865 2.000000 0.263E-07
6 -153.9469537214 0.000000 0.101E-07 -153.9470218651 2.000000 0.624E-08
7 -153.9469537433 0.000000 0.183E-08 -153.9470218791 2.000000 0.109E-08
8 -153.9469537469 0.000000 0.197E-09 -153.9470218813 2.000000 0.121E-09
9 -153.9469537474 0.000000 0.442E-10 -153.9470218816 2.000000 0.285E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 27.172501 GB ] [ VIRT MEM : 33.901360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1059.573402 s ] [ CPU TIME: 68203.116040 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.163643 GB ] [ VIRT MEM : 33.888268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1059.575004 s ] [ CPU TIME: 68203.230203 s ] <<<<< ..
* Energy of state 1 -153.9469537474118
* S^2 of state 1 0.2158928946834049E-10
* Energy of state 2 -153.9470218816425
* S^2 of state 2 1.999999989835014
* Saved determinants 4502
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 27.156483 GB ] [ VIRT MEM : 33.880531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1059.823295 s ] [ CPU TIME: 68213.641126 s ] <<<<< ..
* Number of generators 4442
* Number of comb teeth 76
Using 1/c_max^2 weight in selection
# Total weight 1.009120 1.000000
.. >>>>> [ RES MEM : 27.156483 GB ] [ VIRT MEM : 33.880531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1059.832757 s ] [ CPU TIME: 68214.308693 s ] <<<<< ..
* Number of selectors 4442
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9469537474118
* PT2 Energy denominator -153.9470218816425
.. >>>>> [ RES MEM : 27.159855 GB ] [ VIRT MEM : 33.883698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1059.840310 s ] [ CPU TIME: 68214.843761 s ] <<<<< ..
* Number of generators 4403
* Number of comb teeth 70
.. >>>>> [ RES MEM : 27.159855 GB ] [ VIRT MEM : 33.883698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1059.847455 s ] [ CPU TIME: 68215.349636 s ] <<<<< ..
* Number of selectors 4403
* pt2_n_tasks_max 1
* Number of tasks 4403
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1904745467379689
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.352880 0.429E-03 1.827284 0.180E-02 0.134442 0.140E-03 231.3428
19 -154.352805 0.119E-03 1.827425 0.642E-03 0.134404 0.293E-04 255.5868
20 -154.352826 0.928E-04 1.827532 0.515E-03 0.134405 0.231E-04 283.9180
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 27.219193 GB ] [ VIRT MEM : 33.943970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1343.811276 s ] [ CPU TIME: 88581.409554 s ] <<<<< ..
* Number of generators 4411
* Number of comb teeth 71
.. >>>>> [ RES MEM : 27.219193 GB ] [ VIRT MEM : 33.943970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1343.818132 s ] [ CPU TIME: 88581.899864 s ] <<<<< ..
* Number of selectors 4411
* pt2_n_tasks_max 1
* Number of tasks 4411
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1904752104356885
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.463169 0.568E-03 1.811086 0.316E-02 0.131075 0.124E-03 233.5491
23 -154.463254 0.118E-03 1.810276 0.519E-03 0.131151 0.321E-04 239.5375
24 -154.463263 0.121E-03 1.810310 0.522E-03 0.131153 0.323E-04 240.7688
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.134376303935439 -2.369334424368986E-004
-2.369334424368986E-004 0.131144566359092
-------
.. >>>>> [ RES MEM : 27.219265 GB ] [ VIRT MEM : 33.942684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1605.267793 s ] [ CPU TIME: 107326.428418 s ] <<<<< ..
* Number of generators 4442
* Number of comb teeth 76
Using 1/c_max^2 weight in selection
# Total weight 1.009120 1.000000
.. >>>>> [ RES MEM : 27.219265 GB ] [ VIRT MEM : 33.942684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1605.274234 s ] [ CPU TIME: 107326.883352 s ] <<<<< ..
* Number of selectors 4442
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.009120 1.000000
* Correlation ratio 0.4622394603349537
Summary at N_det = 4502
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.94695375 -153.94702188
# Excit. (au) 0.00000000 -0.00006813
# Excit. (eV) 0.00000000 -0.00185403
# PT2 -0.40580438 0.00007562 -0.51620385 0.00011344
# rPT2 -0.35773348 0.00006666 -0.45635533 0.00010028
#
# E+PT2 -154.35275813 0.00007562 -154.46322574 0.00011344
# E+rPT2 -154.30468722 0.00006666 -154.40337721 0.00010028
# Excit. (au) 0.00000000 0.00010694 -0.11046761 0.00013633
# Excit. (eV) 0.00000000 0.00290999 -3.00597797 0.00370974
# ============ ============================= =============================
N_det = 4502
N_states = 2
N_cfg = 768
* State 1
< S^2 > = 2.158928946834049E-011
E = -153.946953747412
Variance = 1.82744977215536 +/- 3.894503813174748E-004
PT norm = 0.366573736014242 +/- 3.030248146444213E-005
PT2 = -0.405804378211986 +/- 7.561801791716513E-005
rPT2 = -0.357733475923420 +/- 6.666043503802667E-005
E+PT2 = -154.352758125624 +/- 7.561801791716513E-005
E+rPT2 = -154.304687223335 +/- 6.666043503802667E-005
* State 2
< S^2 > = 1.99999998983501
E = -153.947021881643
Variance = 1.81014487751751 +/- 4.929108066481455E-004
PT norm = 0.362138877171579 +/- 4.047384682576555E-005
PT2 = -0.516203854782755 +/- 1.134365650744570E-004
rPT2 = -0.456355332585209 +/- 1.002847632814827E-004
E+PT2 = -154.463225736425 +/- 1.134365650744570E-004
E+rPT2 = -154.403377214228 +/- 1.002847632814827E-004
-----
Variational Energy difference (au | eV)
Delta E = -6.813423070184399E-005 -1.854027576478262E-003
-----
Variational + perturbative Energy difference (au | eV)
Delta E = -0.110467610801461 -3.00597797353618
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = -9.868999089248581E-002 -2.68549248670251
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.074469502418
Vee = 149.713400296958
Vecp = 0.000000000000000E+000
T = 153.964295851003
State 2
---------
Vnn = 99.4498196070447
Ven = -556.960281694403
Vee = 149.650089410783
Vecp = 0.000000000000000E+000
T = 153.913350794933
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5057 -154.15083179
-0.6011 -154.33638318
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4663 -157.85052329 -3.69969149 -100.67377271
-0.6293 -154.48712310 -0.15073991 -4.10184360
=========== =================== =================== ===================
* Number of unique alpha determinants 3150
* Number of unique beta determinants 3150
* Saved determinants 10872
.. >>>>> [ RES MEM : 27.304649 GB ] [ VIRT MEM : 34.022423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1605.932039 s ] [ CPU TIME: 107355.719904 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 16
* Number of determinants 10872
* Number of threads for diagonalization 72
* Memory(Gb) 0.7749476656317711E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
0 -153.9469537474 0.000000 0.366E-01 -153.9470218816 2.000000 0.354E-01
1 -154.0314253728 0.000741 0.527E-03 -154.0306167477 1.999315 0.474E-03
2 -154.0325017243 0.000003 0.208E-04 -154.0316396901 2.000000 0.147E-04
3 -154.0325382193 0.000000 0.115E-05 -154.0316694082 2.000000 0.903E-06
4 -154.0325404828 0.000000 0.890E-07 -154.0316712208 2.000000 0.838E-07
5 -154.0325406815 0.000000 0.196E-07 -154.0316714447 2.000000 0.217E-07
6 -154.0325407301 0.000000 0.473E-08 -154.0316714993 2.000000 0.645E-08
7 -154.0325407429 0.000000 0.106E-08 -154.0316715142 2.000000 0.943E-09
8 -154.0325407452 0.000000 0.173E-09 -154.0316715162 2.000000 0.993E-10
9 -154.0325407456 0.000000 0.336E-10 -154.0316715164 2.000000 0.145E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 27.391834 GB ] [ VIRT MEM : 34.058372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1606.963665 s ] [ CPU TIME: 107429.671690 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.370499 GB ] [ VIRT MEM : 34.026627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1606.966797 s ] [ CPU TIME: 107429.897214 s ] <<<<< ..
* Energy of state 1 -154.0325407455972
* S^2 of state 1 0.3582636143238964E-10
* Energy of state 2 -154.0316715164001
* S^2 of state 2 2.000000021420431
* Saved determinants 10872
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 27.348953 GB ] [ VIRT MEM : 34.003025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1607.510777 s ] [ CPU TIME: 107450.944538 s ] <<<<< ..
* Number of generators 10800
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.009505 1.000000
.. >>>>> [ RES MEM : 27.348953 GB ] [ VIRT MEM : 34.003025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1607.519572 s ] [ CPU TIME: 107451.567830 s ] <<<<< ..
* Number of selectors 10800
* pt2_n_tasks_max 2
* PT2 Energy denominator -154.0325407455972
* PT2 Energy denominator -154.0316715164001
.. >>>>> [ RES MEM : 27.355911 GB ] [ VIRT MEM : 34.010361 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1607.533456 s ] [ CPU TIME: 107452.556729 s ] <<<<< ..
* Number of generators 10710
* Number of comb teeth 97
.. >>>>> [ RES MEM : 27.352398 GB ] [ VIRT MEM : 34.006626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1607.537408 s ] [ CPU TIME: 107452.840184 s ] <<<<< ..
* Number of selectors 10710
* pt2_n_tasks_max 2
* Number of tasks 10979
* Number of fragmented tasks 269
* Number of threads for PT2 72
* Memory (Gb) 0.3443283353000879
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.397735 0.898E-03 1.591573 0.371E-02 0.092032 0.212E-03 205.7638
5 -154.398691 0.769E-03 1.595002 0.285E-02 0.092305 0.223E-03 225.7343
7 -154.398453 0.553E-03 1.593460 0.215E-02 0.092268 0.158E-03 286.8018
10 -154.398358 0.365E-03 1.593110 0.134E-02 0.092240 0.111E-03 307.6768
11 -154.398399 0.325E-03 1.592988 0.124E-02 0.092268 0.100E-03 333.0470
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 27.445507 GB ] [ VIRT MEM : 34.094498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1940.675872 s ] [ CPU TIME: 131344.949984 s ] <<<<< ..
* Number of generators 10730
* Number of comb teeth 98
.. >>>>> [ RES MEM : 27.445507 GB ] [ VIRT MEM : 34.094498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1940.679056 s ] [ CPU TIME: 131345.175328 s ] <<<<< ..
* Number of selectors 10730
* pt2_n_tasks_max 2
* Number of tasks 11005
* Number of fragmented tasks 275
* Number of threads for PT2 72
* Memory (Gb) 0.3443299498409033
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.389315 0.691E-03 1.581165 0.367E-02 0.090353 0.116E-03 208.1849
6 -154.388416 0.632E-03 1.577728 0.254E-02 0.090113 0.176E-03 209.8142
7 -154.388462 0.539E-03 1.577927 0.208E-02 0.090123 0.153E-03 226.3097
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
9.218780453678690E-002 5.519417141639524E-004
5.519417141639524E-004 9.012303966672564E-002
-------
.. >>>>> [ RES MEM : 27.522396 GB ] [ VIRT MEM : 34.179039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2170.339576 s ] [ CPU TIME: 147812.733942 s ] <<<<< ..
* Number of generators 10800
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.009505 1.000000
.. >>>>> [ RES MEM : 27.522396 GB ] [ VIRT MEM : 34.179039 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2170.342490 s ] [ CPU TIME: 147812.940634 s ] <<<<< ..
* Number of selectors 10800
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.009505 1.000000
* Correlation ratio 0.5400478098337778
Summary at N_det = 10872
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.03254075 -154.03167152
# Excit. (au) 0.00000000 0.00086923
# Excit. (eV) 0.00000000 0.02365294
# PT2 -0.36564586 0.00028657 -0.35679059 0.00053905
# rPT2 -0.33478295 0.00026238 -0.32729387 0.00049448
#
# E+PT2 -154.39818660 0.00028657 -154.38846211 0.00053905
# E+rPT2 -154.36732370 0.00026238 -154.35896539 0.00049448
# Excit. (au) 0.00000000 0.00040527 0.00972450 0.00061049
# Excit. (eV) 0.00000000 0.01102798 0.26461710 0.01661222
# ============ ============================= =============================
N_det = 10872
N_states = 2
N_cfg = 1318
* State 1
< S^2 > = 3.582636143238964E-011
E = -154.032540745597
Variance = 1.59273301747946 +/- 9.945642682296137E-004
PT norm = 0.303624446540108 +/- 1.501313509054336E-004
PT2 = -0.365645855620645 +/- 2.865696536384523E-004
rPT2 = -0.334782950424649 +/- 2.623812978391484E-004
E+PT2 = -154.398186601218 +/- 2.865696536384523E-004
E+rPT2 = -154.367323696022 +/- 2.623812978391484E-004
* State 2
< S^2 > = 2.00000002142043
E = -154.031671516400
Variance = 1.57792717242714 +/- 2.082907145799018E-003
PT norm = 0.300204996072227 +/- 2.546272424830195E-004
PT2 = -0.356790589629858 +/- 5.390483367251065E-004
rPT2 = -0.327293871101868 +/- 4.944839409044188E-004
E+PT2 = -154.388462106030 +/- 5.390483367251065E-004
E+rPT2 = -154.358965387502 +/- 4.944839409044188E-004
-----
Variational Energy difference (au | eV)
Delta E = 8.692291970646693E-004 2.365294045353239E-002
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 9.724495187848237E-003 0.264617095693029
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 8.358308519849755E-003 0.227441248384056
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.066637850543
Vee = 149.583987388506
Vecp = 0.000000000000000E+000
T = 154.000290109396
State 2
---------
Vnn = 99.4498196070447
Ven = -556.954616527669
Vee = 149.520654882137
Vecp = 0.000000000000000E+000
T = 153.952470522087
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3577 -155.28101184
-0.5057 -154.28374293
-0.6011 -154.39307194
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4564 -154.24633906 1.03467279 28.15489157
-0.4663 -154.35505624 -0.07131331 -1.94053475
-0.6293 -154.41386756 -0.02079562 -0.56587799
=========== =================== =================== ===================
* Number of unique alpha determinants 6475
* Number of unique beta determinants 6475
* Saved determinants 26248
.. >>>>> [ RES MEM : 27.611595 GB ] [ VIRT MEM : 34.255215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2171.557875 s ] [ CPU TIME: 147867.999865 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 16
* Number of determinants 26248
* Number of threads for diagonalization 72
* Memory(Gb) 0.1788175553083420
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
0 -154.0325407456 0.000000 0.246E-01 -154.0316715164 2.000000 0.240E-01
1 -154.1060472906 0.000015 0.360E-03 -154.1045601690 2.000000 0.353E-03
2 -154.1069574270 0.000001 0.133E-04 -154.1054710340 2.000000 0.140E-04
3 -154.1069878124 0.000000 0.769E-06 -154.1055045911 2.000000 0.887E-06
4 -154.1069895756 0.000000 0.640E-07 -154.1055067930 2.000000 0.764E-07
5 -154.1069897296 0.000000 0.947E-08 -154.1055069959 2.000000 0.107E-07
6 -154.1069897524 0.000000 0.213E-08 -154.1055070248 2.000000 0.294E-08
7 -154.1069897581 0.000000 0.461E-09 -154.1055070322 2.000000 0.514E-09
8 -154.1069897592 0.000000 0.103E-09 -154.1055070335 2.000000 0.721E-10
9 -154.1069897595 0.000000 0.143E-10 -154.1055070336 2.000000 0.101E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 27.726540 GB ] [ VIRT MEM : 34.703796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2174.141927 s ] [ CPU TIME: 148053.562542 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.675064 GB ] [ VIRT MEM : 34.628105 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2174.148592 s ] [ CPU TIME: 148054.042124 s ] <<<<< ..
* Energy of state 1 -154.1069897594577
* S^2 of state 1 0.8095602115964183E-11
* Energy of state 2 -154.1055070336456
* S^2 of state 2 1.999999934844243
* Saved determinants 26248
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 27.614731 GB ] [ VIRT MEM : 34.564865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2175.097715 s ] [ CPU TIME: 148090.858334 s ] <<<<< ..
* Number of generators 26127
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.009975 1.000000
.. >>>>> [ RES MEM : 27.613499 GB ] [ VIRT MEM : 34.563633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2175.110586 s ] [ CPU TIME: 148091.770023 s ] <<<<< ..
* Number of selectors 26127
* pt2_n_tasks_max 3
* PT2 Energy denominator -154.1069897594577
* PT2 Energy denominator -154.1055070336456
.. >>>>> [ RES MEM : 27.629761 GB ] [ VIRT MEM : 34.579365 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2175.138163 s ] [ CPU TIME: 148093.722852 s ] <<<<< ..
* Number of generators 25884
* Number of comb teeth 100
.. >>>>> [ RES MEM : 27.629761 GB ] [ VIRT MEM : 34.579365 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2175.141120 s ] [ CPU TIME: 148093.932295 s ] <<<<< ..
* Number of selectors 25884
* pt2_n_tasks_max 3
* Number of tasks 26582
* Number of fragmented tasks 349
* Number of threads for PT2 72
* Memory (Gb) 0.7156317631900311
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.388343 0.132E-02 1.348918 0.484E-02 0.064189 0.389E-03 290.2090
7 -154.387980 0.420E-03 1.346757 0.210E-02 0.064134 0.968E-04 371.1098
8 -154.387834 0.420E-03 1.346149 0.196E-02 0.064095 0.104E-03 381.1164
9 -154.388090 0.456E-03 1.347416 0.203E-02 0.064152 0.118E-03 394.7526
10 -154.388192 0.460E-03 1.347852 0.205E-02 0.064178 0.116E-03 408.5961
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 28.045055 GB ] [ VIRT MEM : 35.000656 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2583.921473 s ] [ CPU TIME: 177409.334404 s ] <<<<< ..
* Number of generators 25989
* Number of comb teeth 100
.. >>>>> [ RES MEM : 28.045055 GB ] [ VIRT MEM : 35.000656 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2583.924522 s ] [ CPU TIME: 177409.553490 s ] <<<<< ..
* Number of selectors 25989
* pt2_n_tasks_max 3
* Number of tasks 26659
* Number of fragmented tasks 335
* Number of threads for PT2 72
* Memory (Gb) 0.7156400830671191
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.381946 0.134E-02 1.337822 0.452E-02 0.062683 0.392E-03 286.5712
6 -154.382504 0.921E-03 1.337319 0.392E-02 0.062940 0.242E-03 331.8154
7 -154.382617 0.801E-03 1.337832 0.334E-02 0.062966 0.214E-03 367.0490
9 -154.382656 0.661E-03 1.338210 0.285E-02 0.062975 0.170E-03 376.6430
12 -154.382684 0.431E-03 1.337857 0.188E-02 0.063000 0.115E-03 413.3940
13 -154.382455 0.402E-03 1.337126 0.175E-02 0.062930 0.110E-03 416.5802
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.416172248045639E-002 5.475487198916002E-004
5.475487198916002E-004 6.293017378669154E-002
-------
.. >>>>> [ RES MEM : 28.187668 GB ] [ VIRT MEM : 35.145947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3074.247540 s ] [ CPU TIME: 212576.816259 s ] <<<<< ..
* Number of generators 26127
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.009975 1.000000
.. >>>>> [ RES MEM : 28.187668 GB ] [ VIRT MEM : 35.145947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3074.250615 s ] [ CPU TIME: 212577.034027 s ] <<<<< ..
* Number of selectors 26127
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.009975 1.000000
* Correlation ratio 0.6389421603572333
Summary at N_det = 26248
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.10698976 -154.10550703
# Excit. (au) 0.00000000 0.00148273
# Excit. (eV) 0.00000000 0.04034704
# PT2 -0.28114673 0.00040859 -0.27694812 0.00040236
# rPT2 -0.26419549 0.00038396 -0.26055156 0.00037854
#
# E+PT2 -154.38813649 0.00040859 -154.38245515 0.00040236
# E+rPT2 -154.37118525 0.00038396 -154.36605859 0.00037854
# Excit. (au) 0.00000000 0.00057784 0.00568134 0.00057345
# Excit. (eV) 0.00000000 0.01572379 0.15459717 0.01560424
# ============ ============================= =============================
N_det = 26248
N_states = 2
N_cfg = 2619
* State 1
< S^2 > = 8.095602115964183E-012
E = -154.106989759458
Variance = 1.34772845595606 +/- 1.781205855565680E-003
PT norm = 0.253301643264422 +/- 2.077632074973043E-004
PT2 = -0.281146728500801 +/- 4.085935600237672E-004
rPT2 = -0.264195490743151 +/- 3.839581441356261E-004
E+PT2 = -154.388136487959 +/- 4.085935600237672E-004
E+rPT2 = -154.371185250201 +/- 3.839581441356261E-004
* State 2
< S^2 > = 1.99999993484424
E = -154.105507033646
Variance = 1.33712623347034 +/- 1.749029489036742E-003
PT norm = 0.250858872250298 +/- 2.188015106177612E-004
PT2 = -0.276948115421421 +/- 4.023562817314090E-004
rPT2 = -0.260551560442388 +/- 3.785350078999203E-004
E+PT2 = -154.382455149067 +/- 4.023562817314090E-004
E+rPT2 = -154.366058594088 +/- 3.785350078999203E-004
-----
Variational Energy difference (au | eV)
Delta E = 1.482725812110175E-003 4.034704018363549E-002
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.681338891489807E-003 0.154597166030018
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.126656112884764E-003 0.139503472931294
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.010619164191
Vee = 149.436613438220
Vecp = 0.000000000000000E+000
T = 154.017196359469
State 2
---------
Vnn = 99.4498196070447
Ven = -556.926273130050
Vee = 149.391732697362
Vecp = 0.000000000000000E+000
T = 153.979213791997
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3348 -154.38563832
-0.3577 -154.52509607
-0.5057 -154.35003139
-0.6011 -154.40755151
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3273 -154.39374937 -0.00811105 -0.22071297
-0.4564 -154.30256570 0.22253037 6.05536221
-0.4663 -154.36475286 -0.01472146 -0.40059160
-0.6293 -154.39801036 0.00954115 0.25962791
=========== =================== =================== ===================
* Number of unique alpha determinants 13808
* Number of unique beta determinants 13808
* Saved determinants 63380
.. >>>>> [ RES MEM : 28.272331 GB ] [ VIRT MEM : 35.216232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3076.567589 s ] [ CPU TIME: 212675.240730 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 16
* Number of determinants 63380
* Number of threads for diagonalization 72
* Memory(Gb) 0.4203260876238346
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
0 -154.1069591719 0.000009 0.173E-01 -154.1055070336 2.000000 0.169E-01
1 -154.1661815260 0.000061 0.331E-03 -154.1640281690 1.999955 0.310E-03
2 -154.1671338757 0.000001 0.131E-04 -154.1649561421 2.000000 0.128E-04
3 -154.1671683701 0.000000 0.802E-06 -154.1649905777 2.000000 0.833E-06
4 -154.1671703788 0.000000 0.670E-07 -154.1649926922 2.000000 0.739E-07
5 -154.1671705451 0.000000 0.960E-08 -154.1649928938 2.000000 0.102E-07
6 -154.1671705673 0.000000 0.188E-08 -154.1649929217 2.000000 0.184E-08
7 -154.1671705718 0.000000 0.324E-09 -154.1649929262 2.000000 0.320E-09
8 -154.1671705727 0.000000 0.527E-10 -154.1649929270 2.000000 0.406E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 28.573090 GB ] [ VIRT MEM : 35.569050 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3083.242212 s ] [ CPU TIME: 213147.282922 s ] <<<<< ..
.. >>>>> [ RES MEM : 28.459831 GB ] [ VIRT MEM : 35.387402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3083.254972 s ] [ CPU TIME: 213148.199038 s ] <<<<< ..
* Energy of state 1 -154.1671705727109
* S^2 of state 1 0.2147395355432059E-10
* Energy of state 2 -154.1649929269831
* S^2 of state 2 2.000000076093118
* Saved determinants 63380
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 28.288631 GB ] [ VIRT MEM : 35.213093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3085.196275 s ] [ CPU TIME: 213209.457626 s ] <<<<< ..
* Number of generators 63131
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.010750 1.000000
.. >>>>> [ RES MEM : 28.288631 GB ] [ VIRT MEM : 35.213093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3085.217206 s ] [ CPU TIME: 213210.961033 s ] <<<<< ..
* Number of selectors 63131
* pt2_n_tasks_max 7
* PT2 Energy denominator -154.1671705727109
* PT2 Energy denominator -154.1649929269831
.. >>>>> [ RES MEM : 28.326351 GB ] [ VIRT MEM : 35.248501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3085.275449 s ] [ CPU TIME: 213215.143949 s ] <<<<< ..
* Number of generators 62492
* Number of comb teeth 100
.. >>>>> [ RES MEM : 28.326351 GB ] [ VIRT MEM : 35.248501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3085.278659 s ] [ CPU TIME: 213215.374886 s ] <<<<< ..
* Number of selectors 62492
* pt2_n_tasks_max 7
* Number of tasks 70175
* Number of fragmented tasks 5748
* Number of threads for PT2 72
* Memory (Gb) 1.612373943775892
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.382999 0.122E-02 1.124541 0.457E-02 0.045032 0.299E-03 308.1538
4 -154.383160 0.900E-03 1.124057 0.321E-02 0.045107 0.246E-03 367.2289
5 -154.383073 0.647E-03 1.123152 0.242E-02 0.045117 0.176E-03 387.7739
6 -154.383289 0.613E-03 1.124808 0.271E-02 0.045144 0.155E-03 447.0390
7 -154.383630 0.653E-03 1.126322 0.284E-02 0.045218 0.162E-03 472.0550
8 -154.383129 0.766E-03 1.123920 0.349E-02 0.045107 0.181E-03 521.5310
9 -154.383532 0.932E-03 1.125707 0.396E-02 0.045196 0.229E-03 583.6209
11 -154.383769 0.785E-03 1.126321 0.336E-02 0.045264 0.193E-03 591.1451
12 -154.383947 0.749E-03 1.127318 0.320E-02 0.045299 0.186E-03 623.2970
13 -154.383754 0.632E-03 1.126731 0.274E-02 0.045240 0.156E-03 654.4609
14 -154.383883 0.557E-03 1.127320 0.250E-02 0.045267 0.134E-03 693.0511
15 -154.383687 0.555E-03 1.126786 0.238E-02 0.045211 0.137E-03 718.0300
16 -154.383927 0.573E-03 1.127895 0.250E-02 0.045264 0.139E-03 746.8840
18 -154.383932 0.565E-03 1.127810 0.239E-02 0.045272 0.141E-03 785.5200
19 -154.383806 0.550E-03 1.127254 0.233E-02 0.045241 0.136E-03 795.9799
20 -154.383700 0.498E-03 1.126707 0.219E-02 0.045217 0.121E-03 849.4407
22 -154.383545 0.450E-03 1.126081 0.204E-02 0.045179 0.107E-03 872.5059
24 -154.383459 0.419E-03 1.125731 0.190E-02 0.045157 0.996E-04 895.2135
25 -154.383298 0.395E-03 1.125078 0.180E-02 0.045117 0.931E-04 905.3186
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 29.716160 GB ] [ VIRT MEM : 36.687786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4001.692010 s ] [ CPU TIME: 278893.608451 s ] <<<<< ..
* Number of generators 62599
* Number of comb teeth 100
.. >>>>> [ RES MEM : 29.716160 GB ] [ VIRT MEM : 36.687786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4001.716150 s ] [ CPU TIME: 278895.318346 s ] <<<<< ..
* Number of selectors 62599
* pt2_n_tasks_max 7
* Number of tasks 70041
* Number of fragmented tasks 5587
* Number of threads for PT2 72
* Memory (Gb) 1.612382422126830
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.378058 0.122E-02 1.112367 0.398E-02 0.044361 0.379E-03 280.1982
4 -154.377380 0.109E-02 1.109630 0.409E-02 0.044178 0.308E-03 305.6362
5 -154.377903 0.101E-02 1.112750 0.459E-02 0.044269 0.260E-03 355.5060
6 -154.377671 0.836E-03 1.111894 0.377E-02 0.044213 0.212E-03 424.1363
7 -154.377146 0.817E-03 1.109759 0.361E-02 0.044079 0.205E-03 446.6302
8 -154.377357 0.629E-03 1.110275 0.288E-02 0.044142 0.154E-03 487.8672
9 -154.377398 0.569E-03 1.111047 0.270E-02 0.044118 0.146E-03 521.9951
10 -154.377394 0.504E-03 1.111461 0.237E-02 0.044095 0.133E-03 546.6892
11 -154.377272 0.552E-03 1.111037 0.275E-02 0.044063 0.132E-03 552.0982
12 -154.377457 0.521E-03 1.111391 0.250E-02 0.044127 0.130E-03 615.5920
14 -154.377691 0.478E-03 1.112460 0.223E-02 0.044181 0.120E-03 666.7765
15 -154.377816 0.462E-03 1.113206 0.221E-02 0.044206 0.114E-03 677.1492
17 -154.377944 0.341E-03 1.113609 0.183E-02 0.044239 0.802E-04 710.0172
18 -154.377948 0.303E-03 1.113211 0.180E-02 0.044255 0.664E-04 780.0930
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.511722608862095E-002 3.174086074089021E-004
3.174086074089021E-004 4.425498940943343E-002
-------
.. >>>>> [ RES MEM : 30.441254 GB ] [ VIRT MEM : 37.387325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4782.712990 s ] [ CPU TIME: 334877.116629 s ] <<<<< ..
* Number of generators 63131
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.010750 1.000000
.. >>>>> [ RES MEM : 30.441254 GB ] [ VIRT MEM : 37.387325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4782.717021 s ] [ CPU TIME: 334877.402735 s ] <<<<< ..
* Number of selectors 63131
* pt2_n_tasks_max 7
Using 1/c_max^2 weight in selection
# Total weight 1.010750 1.000000
* Correlation ratio 0.7184553330075174
Summary at N_det = 63380
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.16717057 -154.16499293
# Excit. (au) 0.00000000 0.00217765
# Excit. (eV) 0.00000000 0.05925678
# PT2 -0.21612706 0.00039496 -0.21295528 0.00030264
# rPT2 -0.20679695 0.00037791 -0.20393034 0.00028981
#
# E+PT2 -154.38329763 0.00039496 -154.37794820 0.00030264
# E+rPT2 -154.37396752 0.00037791 -154.36892327 0.00028981
# Excit. (au) 0.00000000 0.00055856 0.00534943 0.00049758
# Excit. (eV) 0.00000000 0.01519917 0.14556535 0.01353979
# ============ ============================= =============================
N_det = 63380
N_states = 2
N_cfg = 5502
* State 1
< S^2 > = 2.147395355432059E-011
E = -154.167170572711
Variance = 1.12507829897050 +/- 1.801467820328235E-003
PT norm = 0.212408159185614 +/- 2.190907390998128E-004
PT2 = -0.216127056067703 +/- 3.949608680757099E-004
rPT2 = -0.206796951263127 +/- 3.779105905218512E-004
E+PT2 = -154.383297628779 +/- 3.949608680757099E-004
E+rPT2 = -154.373967523974 +/- 3.779105905218512E-004
* State 2
< S^2 > = 2.00000007609312
E = -154.164992926983
Variance = 1.11321097066013 +/- 1.799834378074647E-003
PT norm = 0.210368698739697 +/- 1.577286834422163E-004
PT2 = -0.212955275756394 +/- 3.026379953260509E-004
rPT2 = -0.203930340688943 +/- 2.898123527254625E-004
E+PT2 = -154.377948202740 +/- 3.026379953260509E-004
E+rPT2 = -154.368923267672 +/- 2.898123527254625E-004
-----
Variational Energy difference (au | eV)
Delta E = 2.177645727755362E-003 5.925678164220097E-002
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.349426039066602E-003 0.145565353752382
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.044256301941968E-003 0.137261258992560
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.993533864867
Vee = 149.330132762434
Vecp = 0.000000000000000E+000
T = 154.046410922678
State 2
---------
Vnn = 99.4498196070447
Ven = -556.920554645897
Vee = 149.292896574581
Vecp = 0.000000000000000E+000
T = 154.012845537288
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2642 -154.38399157
-0.3348 -154.38479659
-0.3577 -154.45377322
-0.5057 -154.37302802
-0.6011 -154.40796552
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2606 -154.37924085 0.00475073 0.12927390
-0.3273 -154.38615223 -0.00135564 -0.03688885
-0.4564 -154.33053880 0.12323442 3.35338066
-0.4663 -154.36955960 0.00346842 0.09438066
-0.6293 -154.39095877 0.01700675 0.46277730
=========== =================== =================== ===================
* Number of unique alpha determinants 30298
* Number of unique beta determinants 30298
* Saved determinants 153016
.. >>>>> [ RES MEM : 30.670982 GB ] [ VIRT MEM : 37.591419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4871.896302 s ] [ CPU TIME: 335089.994179 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 16
* Number of determinants 153016
* Number of threads for diagonalization 72
* Memory(Gb) 0.9977937452495098
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
0 -154.1671705723 0.000000 0.111E-01 -154.1649929267 2.000000 0.106E-01
1 -154.2102517646 0.000027 0.262E-03 -154.2070191599 1.999992 0.255E-03
2 -154.2111349452 0.000001 0.133E-04 -154.2078947323 2.000000 0.133E-04
3 -154.2111776022 0.000000 0.108E-05 -154.2079379681 2.000000 0.105E-05
4 -154.2111807127 0.000000 0.113E-06 -154.2079411321 2.000000 0.109E-06
5 -154.2111810318 0.000000 0.159E-07 -154.2079414612 2.000000 0.148E-07
6 -154.2111810730 0.000000 0.279E-08 -154.2079415040 2.000000 0.247E-08
7 -154.2111810800 0.000000 0.422E-09 -154.2079415105 2.000000 0.439E-09
8 -154.2111810812 0.000000 0.665E-10 -154.2079415117 2.000000 0.570E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 31.389252 GB ] [ VIRT MEM : 38.477715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5662.361379 s ] [ CPU TIME: 336206.746227 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.823917 GB ] [ VIRT MEM : 37.747723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5662.421423 s ] [ CPU TIME: 336211.059002 s ] <<<<< ..
* Energy of state 1 -154.2111810811708
* S^2 of state 1 0.7006881775144294E-10
* Energy of state 2 -154.2079415116590
* S^2 of state 2 1.999999987517844
* Saved determinants 153016
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 30.772945 GB ] [ VIRT MEM : 37.694828 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5666.374116 s ] [ CPU TIME: 336293.276383 s ] <<<<< ..
* Number of generators 152363
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.011714 1.000000
.. >>>>> [ RES MEM : 30.669521 GB ] [ VIRT MEM : 37.591187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5666.460858 s ] [ CPU TIME: 336299.492598 s ] <<<<< ..
* Number of selectors 152363
* pt2_n_tasks_max 16
* PT2 Energy denominator -154.2111810811708
* PT2 Energy denominator -154.2079415116590
.. >>>>> [ RES MEM : 30.770401 GB ] [ VIRT MEM : 37.690620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5666.606126 s ] [ CPU TIME: 336309.924976 s ] <<<<< ..
* Number of generators 150266
* Number of comb teeth 100
.. >>>>> [ RES MEM : 30.770401 GB ] [ VIRT MEM : 37.690620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5666.611412 s ] [ CPU TIME: 336310.304826 s ] <<<<< ..
* Number of selectors 150266
* pt2_n_tasks_max 16
* Number of tasks 179042
* Number of fragmented tasks 7896
* Number of threads for PT2 72
* Memory (Gb) 3.777017108425498
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.378825 0.547E-03 0.929937 0.424E-02 0.032743 0.940E-04 489.1941
4 -154.380038 0.134E-02 0.934872 0.602E-02 0.033061 0.341E-03 561.7151
5 -154.380431 0.109E-02 0.936723 0.496E-02 0.033129 0.265E-03 642.3722
6 -154.380856 0.980E-03 0.940104 0.523E-02 0.033184 0.225E-03 709.0272
7 -154.380822 0.806E-03 0.940243 0.433E-02 0.033166 0.184E-03 787.6591
8 -154.380432 0.803E-03 0.937992 0.440E-02 0.033098 0.173E-03 870.0857
9 -154.380308 0.729E-03 0.937406 0.411E-02 0.033071 0.145E-03 926.3373
10 -154.380183 0.645E-03 0.936633 0.364E-02 0.033053 0.129E-03 948.5071
11 -154.380056 0.593E-03 0.935844 0.342E-02 0.033038 0.116E-03 983.2062
12 -154.380015 0.558E-03 0.935867 0.309E-02 0.033015 0.111E-03 1038.1552
13 -154.379923 0.593E-03 0.935046 0.339E-02 0.033009 0.114E-03 1078.5363
14 -154.379916 0.551E-03 0.935107 0.314E-02 0.033002 0.105E-03 1170.9842
15 -154.379931 0.513E-03 0.935625 0.297E-02 0.032993 0.981E-04 1177.6411
17 -154.379889 0.486E-03 0.935600 0.273E-02 0.032977 0.953E-04 1215.4811
18 -154.379941 0.436E-03 0.935839 0.252E-02 0.032992 0.838E-04 1273.7281
19 -154.379846 0.423E-03 0.935150 0.248E-02 0.032976 0.807E-04 1328.0063
20 -154.379969 0.420E-03 0.936094 0.254E-02 0.032992 0.781E-04 1379.8522
21 -154.380091 0.433E-03 0.936793 0.265E-02 0.033018 0.795E-04 1395.6132
22 -154.380094 0.413E-03 0.936827 0.253E-02 0.033017 0.757E-04 1428.6487
23 -154.380028 0.400E-03 0.936473 0.244E-02 0.033003 0.737E-04 1470.9671
24 -154.380018 0.382E-03 0.936470 0.234E-02 0.032999 0.706E-04 1500.4791
25 -154.380034 0.387E-03 0.936678 0.232E-02 0.032998 0.726E-04 1601.9002
28 -154.380054 0.348E-03 0.936588 0.211E-02 0.033006 0.656E-04 1643.8332
29 -154.380157 0.352E-03 0.937017 0.208E-02 0.033030 0.678E-04 1687.0871
30 -154.380207 0.343E-03 0.937367 0.204E-02 0.033037 0.659E-04 1808.6192
32 -154.380207 0.310E-03 0.937331 0.183E-02 0.033038 0.616E-04 1824.6954
33 -154.380185 0.301E-03 0.937230 0.178E-02 0.033033 0.599E-04 1848.8810
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 38.934601 GB ] [ VIRT MEM : 45.885960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7516.528761 s ] [ CPU TIME: 468843.791132 s ] <<<<< ..
* Number of generators 150482
* Number of comb teeth 100
.. >>>>> [ RES MEM : 38.934601 GB ] [ VIRT MEM : 45.885960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7516.534086 s ] [ CPU TIME: 468844.173892 s ] <<<<< ..
* Number of selectors 150482
* pt2_n_tasks_max 16
* Number of tasks 178061
* Number of fragmented tasks 7585
* Number of threads for PT2 72
* Memory (Gb) 3.777034223601222
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.375036 0.136E-02 0.934617 0.700E-02 0.032388 0.324E-03 440.8660
4 -154.375344 0.903E-03 0.934265 0.465E-02 0.032514 0.237E-03 525.3929
5 -154.375111 0.738E-03 0.931766 0.448E-02 0.032504 0.185E-03 682.5470
6 -154.375221 0.585E-03 0.932188 0.357E-02 0.032543 0.150E-03 693.0243
7 -154.375270 0.495E-03 0.931609 0.307E-02 0.032581 0.130E-03 800.4960
8 -154.374825 0.494E-03 0.929948 0.275E-02 0.032462 0.131E-03 881.1175
9 -154.374489 0.645E-03 0.927591 0.375E-02 0.032418 0.142E-03 904.0792
10 -154.374469 0.562E-03 0.927676 0.320E-02 0.032408 0.131E-03 918.5469
11 -154.374416 0.525E-03 0.927586 0.289E-02 0.032395 0.118E-03 960.3989
12 -154.374783 0.563E-03 0.929437 0.303E-02 0.032476 0.128E-03 1005.4799
13 -154.374631 0.481E-03 0.928407 0.272E-02 0.032449 0.107E-03 1076.9085
14 -154.374680 0.448E-03 0.928591 0.252E-02 0.032462 0.993E-04 1111.3340
15 -154.374908 0.477E-03 0.929741 0.262E-02 0.032514 0.106E-03 1193.8082
16 -154.374728 0.561E-03 0.928698 0.303E-02 0.032480 0.123E-03 1199.6149
18 -154.374846 0.524E-03 0.929047 0.275E-02 0.032512 0.116E-03 1278.4931
19 -154.374546 0.581E-03 0.927490 0.304E-02 0.032452 0.125E-03 1299.5109
20 -154.374392 0.572E-03 0.926457 0.307E-02 0.032424 0.122E-03 1339.2740
21 -154.374416 0.529E-03 0.926519 0.286E-02 0.032429 0.112E-03 1377.9639
22 -154.374508 0.513E-03 0.927323 0.285E-02 0.032439 0.107E-03 1384.6426
23 -154.374412 0.499E-03 0.926877 0.276E-02 0.032418 0.104E-03 1409.6630
24 -154.374539 0.468E-03 0.927539 0.260E-02 0.032444 0.980E-04 1444.6619
25 -154.374623 0.457E-03 0.927942 0.252E-02 0.032461 0.956E-04 1470.5550
26 -154.374612 0.439E-03 0.928251 0.244E-02 0.032447 0.929E-04 1486.6189
27 -154.374732 0.427E-03 0.928858 0.237E-02 0.032470 0.897E-04 1532.6246
28 -154.374741 0.411E-03 0.928768 0.229E-02 0.032476 0.866E-04 1599.3840
29 -154.374684 0.368E-03 0.928431 0.213E-02 0.032469 0.752E-04 1642.0790
30 -154.374669 0.355E-03 0.928225 0.207E-02 0.032470 0.727E-04 1704.0839
31 -154.374616 0.348E-03 0.928041 0.201E-02 0.032456 0.716E-04 1738.4110
32 -154.374628 0.337E-03 0.927872 0.195E-02 0.032466 0.701E-04 1764.1780
33 -154.374679 0.322E-03 0.928053 0.192E-02 0.032479 0.647E-04 1801.0840
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.303328210440953E-002 -3.372276006178762E-004
-3.372276006178762E-004 3.247867911558563E-002
-------
.. >>>>> [ RES MEM : 39.317097 GB ] [ VIRT MEM : 46.200413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9338.675152 s ] [ CPU TIME: 599391.061487 s ] <<<<< ..
* Number of generators 152363
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.011714 1.000000
.. >>>>> [ RES MEM : 39.317097 GB ] [ VIRT MEM : 46.200413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9338.680500 s ] [ CPU TIME: 599391.440664 s ] <<<<< ..
* Number of selectors 152363
* pt2_n_tasks_max 16
Using 1/c_max^2 weight in selection
# Total weight 1.011714 1.000000
* Correlation ratio 0.7775130054374138
Summary at N_det = 153016
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.21118108 -154.20794151
# Excit. (au) 0.00000000 0.00323957
# Excit. (eV) 0.00000000 0.08815321
# PT2 -0.16900371 0.00030118 -0.16673798 0.00032249
# rPT2 -0.16359948 0.00029155 -0.16149290 0.00031235
#
# E+PT2 -154.38018479 0.00030118 -154.37467949 0.00032249
# E+rPT2 -154.37478056 0.00029155 -154.36943441 0.00031235
# Excit. (au) 0.00000000 0.00042593 0.00550530 0.00044126
# Excit. (eV) 0.00000000 0.01159019 0.14980690 0.01200729
# ============ ============================= =============================
N_det = 153016
N_states = 2
N_cfg = 12041
* State 1
< S^2 > = 7.006881775144294E-011
E = -154.211181081171
Variance = 0.937230268229945 +/- 1.778731601627415E-003
PT norm = 0.181750604137674 +/- 1.648986397420670E-004
PT2 = -0.169003706483292 +/- 3.011791145910117E-004
rPT2 = -0.163599478749621 +/- 2.915483167952485E-004
E+PT2 = -154.380184787654 +/- 3.011791145910117E-004
E+rPT2 = -154.374780559920 +/- 2.915483167952485E-004
* State 2
< S^2 > = 1.99999998751784
E = -154.207941511659
Variance = 0.928053381570235 +/- 1.924487416356809E-003
PT norm = 0.180218420577880 +/- 1.793892008937919E-004
PT2 = -0.166737976238969 +/- 3.224921522631787E-004
rPT2 = -0.161492900155377 +/- 3.123475174706982E-004
E+PT2 = -154.374679487898 +/- 3.224921522631787E-004
E+rPT2 = -154.369434411814 +/- 3.123475174706982E-004
-----
Variational Energy difference (au | eV)
Delta E = 3.239569511833906E-003 8.815321093360096E-002
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.505299756160320E-003 0.149806895294175
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.346148106088661E-003 0.145476156617956
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.004559057076
Vee = 149.267434823722
Vecp = 0.000000000000000E+000
T = 154.076123545139
State 2
---------
Vnn = 99.4498196070447
Ven = -556.936784113305
Vee = 149.234951484949
Vecp = 0.000000000000000E+000
T = 154.044071509653
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2068 -154.37785973
-0.2642 -154.38101491
-0.3348 -154.38267661
-0.3577 -154.42622053
-0.5057 -154.38012689
-0.6011 -154.40452674
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2039 -154.37137954 0.00648019 0.17633502
-0.2606 -154.37543636 0.00557855 0.15180019
-0.3273 -154.38105558 0.00162102 0.04411025
-0.4564 -154.34408015 0.08214038 2.23515453
-0.4663 -154.37101425 0.00911265 0.24796789
-0.6293 -154.38640353 0.01812321 0.49315785
=========== =================== =================== ===================
* Number of unique alpha determinants 66736
* Number of unique beta determinants 66736
* Saved determinants 369036
.. >>>>> [ RES MEM : 39.390171 GB ] [ VIRT MEM : 46.274586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9762.857525 s ] [ CPU TIME: 600031.968769 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 16
* Number of determinants 369036
* Number of threads for diagonalization 72
* Memory(Gb) 2.374402616173029
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
0 -154.2108953672 0.000112 0.686E-02 -154.2077409042 2.000027 0.650E-02
1 -154.2399383574 0.000015 0.209E-03 -154.2358390787 1.999999 0.215E-03
2 -154.2406869817 0.000001 0.151E-04 -154.2365949910 2.000000 0.148E-04
3 -154.2407363925 0.000000 0.154E-05 -154.2366444371 2.000000 0.150E-05
4 -154.2407413733 0.000000 0.179E-06 -154.2366493015 2.000000 0.171E-06
5 -154.2407419895 0.000000 0.277E-07 -154.2366498795 2.000000 0.231E-07
6 -154.2407420826 0.000000 0.518E-08 -154.2366499573 2.000000 0.367E-08
7 -154.2407420994 0.000000 0.113E-08 -154.2366499688 2.000000 0.777E-09
8 -154.2407421028 -0.000000 0.228E-09 -154.2366499709 2.000000 0.135E-09
9 -154.2407421035 -0.000000 0.375E-10 -154.2366499713 2.000000 0.200E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 41.210415 GB ] [ VIRT MEM : 48.414051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13985.320492 s ] [ CPU TIME: 605040.471128 s ] <<<<< ..
.. >>>>> [ RES MEM : 39.780827 GB ] [ VIRT MEM : 46.653786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13985.468573 s ] [ CPU TIME: 605045.786099 s ] <<<<< ..
* Energy of state 1 -154.2407421034738
* S^2 of state 1 -0.6007701810283768E-10
* Energy of state 2 -154.2366499712923
* S^2 of state 2 1.999999976587124
* Saved determinants 369036
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 39.721035 GB ] [ VIRT MEM : 46.589714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13994.413435 s ] [ CPU TIME: 605190.034065 s ] <<<<< ..
* Number of generators 365526
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.012718 1.000000
.. >>>>> [ RES MEM : 39.476273 GB ] [ VIRT MEM : 46.345188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13994.653511 s ] [ CPU TIME: 605206.770543 s ] <<<<< ..
* Number of selectors 365526
* pt2_n_tasks_max 37
* PT2 Energy denominator -154.2407421034738
* PT2 Energy denominator -154.2366499712923
.. >>>>> [ RES MEM : 39.706749 GB ] [ VIRT MEM : 46.576340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13995.095304 s ] [ CPU TIME: 605237.826743 s ] <<<<< ..
* Number of generators 357949
* Number of comb teeth 100
.. >>>>> [ RES MEM : 39.706749 GB ] [ VIRT MEM : 46.576340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13995.107411 s ] [ CPU TIME: 605238.684259 s ] <<<<< ..
* Number of selectors 357949
* pt2_n_tasks_max 36
* Number of tasks 419314
* Number of fragmented tasks 9633
* Number of threads for PT2 72
* Memory (Gb) 8.993357238285244
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.377131 0.351E-03 0.789260 0.241E-02 0.025523 0.153E-03 1027.0561
4 -154.378317 0.131E-02 0.796001 0.755E-02 0.025723 0.240E-03 1057.9819
5 -154.378535 0.100E-02 0.799401 0.666E-02 0.025687 0.186E-03 1141.3059
6 -154.378689 0.818E-03 0.798551 0.551E-02 0.025774 0.172E-03 1518.1318
9 -154.378713 0.580E-03 0.800031 0.397E-02 0.025726 0.120E-03 1610.4109
10 -154.378886 0.567E-03 0.801788 0.426E-02 0.025737 0.105E-03 1674.9162
11 -154.378855 0.517E-03 0.801721 0.375E-02 0.025731 0.970E-04 1687.4049
12 -154.378462 0.572E-03 0.799267 0.394E-02 0.025668 0.106E-03 1788.3598
13 -154.378312 0.533E-03 0.798169 0.358E-02 0.025655 0.991E-04 1861.3001
14 -154.378486 0.514E-03 0.798818 0.334E-02 0.025702 0.962E-04 1942.9649
15 -154.378360 0.494E-03 0.797262 0.348E-02 0.025713 0.901E-04 2031.7139
17 -154.378577 0.417E-03 0.798782 0.297E-02 0.025747 0.787E-04 2094.0659
18 -154.378612 0.394E-03 0.799211 0.283E-02 0.025744 0.741E-04 2149.4359
19 -154.378580 0.374E-03 0.799481 0.269E-02 0.025724 0.731E-04 2260.5820
20 -154.378734 0.351E-03 0.800570 0.259E-02 0.025744 0.641E-04 2329.4030
21 -154.378786 0.338E-03 0.801142 0.253E-02 0.025746 0.610E-04 2358.5329
22 -154.378776 0.322E-03 0.801284 0.242E-02 0.025741 0.584E-04 2434.5101
23 -154.378710 0.336E-03 0.801075 0.230E-02 0.025724 0.674E-04 2457.8439
24 -154.378617 0.335E-03 0.800445 0.230E-02 0.025711 0.658E-04 2540.8802
25 -154.378551 0.328E-03 0.800127 0.222E-02 0.025697 0.646E-04 2575.2480
26 -154.378539 0.321E-03 0.799711 0.215E-02 0.025709 0.636E-04 2618.1929
27 -154.378607 0.316E-03 0.799833 0.207E-02 0.025732 0.654E-04 2714.6898
28 -154.378572 0.306E-03 0.799693 0.200E-02 0.025722 0.638E-04 2782.2149
29 -154.378724 0.333E-03 0.800525 0.211E-02 0.025756 0.703E-04 2904.5549
30 -154.378717 0.322E-03 0.800614 0.204E-02 0.025751 0.680E-04 2948.2219
31 -154.378818 0.295E-03 0.801008 0.194E-02 0.025776 0.600E-04 2993.8479
32 -154.378786 0.287E-03 0.800898 0.188E-02 0.025770 0.584E-04 3302.7219
36 -154.378836 0.247E-03 0.800922 0.161E-02 0.025783 0.492E-04 3314.3979
37 -154.378726 0.265E-03 0.800228 0.172E-02 0.025764 0.517E-04 3328.9262
38 -154.378711 0.258E-03 0.800154 0.167E-02 0.025760 0.504E-04 3367.7291
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 46.870403 GB ] [ VIRT MEM : 53.904121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17365.640264 s ] [ CPU TIME: 846788.533273 s ] <<<<< ..
* Number of generators 357535
* Number of comb teeth 100
.. >>>>> [ RES MEM : 46.870403 GB ] [ VIRT MEM : 53.904121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17365.652433 s ] [ CPU TIME: 846789.395144 s ] <<<<< ..
* Number of selectors 357535
* pt2_n_tasks_max 36
* Number of tasks 416030
* Number of fragmented tasks 9191
* Number of threads for PT2 72
* Memory (Gb) 8.993324434198438
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.373520 0.262E-03 0.793701 0.367E-02 0.025574 0.611E-04 796.9190
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.576009859181945E-002 5.168800835781884E-004
5.168800835781884E-004 2.557372934154099E-002
-------
.. >>>>> [ RES MEM : 47.829086 GB ] [ VIRT MEM : 54.783390 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18178.352059 s ] [ CPU TIME: 904972.670774 s ] <<<<< ..
* Number of generators 365526
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.012718 1.000000
.. >>>>> [ RES MEM : 47.829086 GB ] [ VIRT MEM : 54.783390 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18178.375263 s ] [ CPU TIME: 904974.326337 s ] <<<<< ..
* Number of selectors 365526
* pt2_n_tasks_max 37
Using 1/c_max^2 weight in selection
# Total weight 1.012718 1.000000
* Correlation ratio 0.8171973932360104
Summary at N_det = 369036
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.24074210 -154.23664997
# Excit. (au) 0.00000000 0.00409213
# Excit. (eV) 0.00000000 0.11135263
# PT2 -0.13796858 0.00025804 -0.13687021 0.00026243
# rPT2 -0.13450375 0.00025156 -0.13345721 0.00025589
#
# E+PT2 -154.37871068 0.00025804 -154.37352018 0.00026243
# E+rPT2 -154.37524585 0.00025156 -154.37010718 0.00025589
# Excit. (au) 0.00000000 0.00036492 0.00519051 0.00036804
# Excit. (eV) 0.00000000 0.00993011 0.14124091 0.01001500
# ============ ============================= =============================
N_det = 369036
N_states = 2
N_cfg = 26427
* State 1
< S^2 > = -6.007701810283768E-011
E = -154.240742103474
Variance = 0.800154060485931 +/- 1.671622283781072E-003
PT norm = 0.160499528322732 +/- 1.569544438572180E-004
PT2 = -0.137968580617722 +/- 2.580408101994505E-004
rPT2 = -0.134503750737748 +/- 2.515605847348647E-004
E+PT2 = -154.378710684092 +/- 2.580408101994505E-004
E+rPT2 = -154.375245854212 +/- 2.515605847348647E-004
* State 2
< S^2 > = 1.99999997658712
E = -154.236649971292
Variance = 0.793700607601403 +/- 3.671572029967403E-003
PT norm = 0.159917883119872 +/- 1.908799398602665E-004
PT2 = -0.136870207098538 +/- 2.624337893746038E-004
rPT2 = -0.133457208567944 +/- 2.558897345616455E-004
E+PT2 = -154.373520178391 +/- 2.624337893746038E-004
E+rPT2 = -154.370107179860 +/- 2.558897345616455E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.092132181455099E-003 0.111352631898236
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.190505700640224E-003 0.141240909389091
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.138674351246431E-003 0.139830505982283
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.057335685926
Vee = 149.251486495045
Vecp = 0.000000000000000E+000
T = 154.115287480363
State 2
---------
Vnn = 99.4498196070447
Ven = -556.985828316585
Vee = 149.218225599885
Vecp = 0.000000000000000E+000
T = 154.081133138364
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1636 -154.37739682
-0.2068 -154.37765533
-0.2642 -154.37978405
-0.3348 -154.38136078
-0.3577 -154.41280258
-0.5057 -154.38231966
-0.6011 -154.40102106
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1615 -154.37330973 0.00408709 0.11121531
-0.2039 -154.37221795 0.00543738 0.14795867
-0.2606 -154.37449925 0.00528480 0.14380672
-0.3273 -154.37874503 0.00261575 0.07117826
-0.4564 -154.35149478 0.06130780 1.66827080
-0.4663 -154.37172065 0.01059901 0.28841380
-0.6293 -154.38361392 0.01740715 0.47367280
=========== =================== =================== ===================
* Number of unique alpha determinants 140437
* Number of unique beta determinants 140437
* Saved determinants 890042
.. >>>>> [ RES MEM : 48.443707 GB ] [ VIRT MEM : 55.355255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20042.675285 s ] [ CPU TIME: 907277.740993 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 16
* Number of determinants 890042
* Number of threads for diagonalization 72
* Memory(Gb) 5.629847191274166
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
0 -154.2405570071 0.000105 0.459E-02 -154.2364272666 2.000003 0.445E-02
1 -154.2604930362 0.000034 0.162E-03 -154.2559079358 2.000000 0.182E-03
2 -154.2610903549 0.000002 0.126E-04 -154.2565387647 2.000000 0.151E-04
3 -154.2611366012 0.000000 0.161E-05 -154.2565913991 2.000000 0.200E-05
4 -154.2611421629 0.000000 0.242E-06 -154.2565982004 2.000000 0.299E-06
5 -154.2611430003 0.000000 0.437E-07 -154.2565992552 2.000000 0.512E-07
6 -154.2611431565 0.000000 0.882E-08 -154.2565994440 2.000000 0.956E-08
7 -154.2611431875 0.000000 0.184E-08 -154.2565994794 2.000000 0.178E-08
8 -154.2611431934 0.000000 0.386E-09 -154.2565994858 2.000000 0.315E-09
9 -154.2611431945 -0.000000 0.705E-10 -154.2565994868 2.000000 0.599E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 52.432655 GB ] [ VIRT MEM : 60.146927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38932.094395 s ] [ CPU TIME: 927970.938078 s ] <<<<< ..
.. >>>>> [ RES MEM : 48.984406 GB ] [ VIRT MEM : 55.902287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38932.427597 s ] [ CPU TIME: 927973.732030 s ] <<<<< ..
* Energy of state 1 -154.2611431945482
* S^2 of state 1 -0.2820528541879012E-11
* Energy of state 2 -154.2565994868090
* S^2 of state 2 2.000000047001894
* Saved determinants 890042
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 48.327579 GB ] [ VIRT MEM : 55.238815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38954.406444 s ] [ CPU TIME: 928281.637413 s ] <<<<< ..
* Number of generators 870057
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.013426 1.000000
.. >>>>> [ RES MEM : 48.370708 GB ] [ VIRT MEM : 55.284035 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38954.834330 s ] [ CPU TIME: 928312.342789 s ] <<<<< ..
* Number of selectors 870057
* pt2_n_tasks_max 88
* PT2 Energy denominator -154.2611431945482
* PT2 Energy denominator -154.2565994868090
.. >>>>> [ RES MEM : 48.878517 GB ] [ VIRT MEM : 55.793312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38955.710190 s ] [ CPU TIME: 928364.139932 s ] <<<<< ..
* Number of generators 845401
* Number of comb teeth 100
.. >>>>> [ RES MEM : 48.878517 GB ] [ VIRT MEM : 55.793312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38955.737514 s ] [ CPU TIME: 928366.102498 s ] <<<<< ..
* Number of selectors 845401
* pt2_n_tasks_max 85
* Number of tasks 970025
* Number of fragmented tasks 11094
* Number of threads for PT2 72
* Memory (Gb) 21.57331283863634
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.375692 0.113E-02 0.688651 0.596E-02 0.020610 0.235E-03 2330.9873
4 -154.376390 0.120E-02 0.691493 0.545E-02 0.020761 0.259E-03 2776.3987
5 -154.376618 0.953E-03 0.691919 0.419E-02 0.020826 0.212E-03 3108.6730
6 -154.377601 0.127E-02 0.697658 0.690E-02 0.020990 0.236E-03 3508.5770
7 -154.377612 0.106E-02 0.697986 0.579E-02 0.020982 0.198E-03 3865.7391
8 -154.377374 0.973E-03 0.695651 0.563E-02 0.020959 0.179E-03 4251.5757
9 -154.377255 0.845E-03 0.694558 0.486E-02 0.020953 0.158E-03 4670.8997
10 -154.377188 0.764E-03 0.693811 0.451E-02 0.020950 0.141E-03 4720.5599
11 -154.377335 0.695E-03 0.695069 0.413E-02 0.020963 0.127E-03 4868.9854
12 -154.377232 0.631E-03 0.694133 0.382E-02 0.020950 0.114E-03 5141.8238
13 -154.376850 0.677E-03 0.692616 0.376E-02 0.020864 0.130E-03 5279.8989
14 -154.376568 0.689E-03 0.690704 0.398E-02 0.020819 0.129E-03 5553.1847
15 -154.376716 0.658E-03 0.691764 0.386E-02 0.020839 0.121E-03 5732.3169
16 -154.376761 0.610E-03 0.691624 0.355E-02 0.020861 0.114E-03 5756.5672
17 -154.376749 0.573E-03 0.691465 0.333E-02 0.020860 0.107E-03 5834.7427
18 -154.376764 0.567E-03 0.691584 0.328E-02 0.020861 0.107E-03 6066.3874
19 -154.376853 0.543E-03 0.692295 0.318E-02 0.020872 0.101E-03 6370.1630
20 -154.376647 0.555E-03 0.691250 0.320E-02 0.020832 0.105E-03 7079.2818
24 -154.376760 0.464E-03 0.692041 0.272E-02 0.020852 0.858E-04 7157.6229
25 -154.376749 0.445E-03 0.691823 0.262E-02 0.020855 0.823E-04 7278.0257
26 -154.376743 0.428E-03 0.691766 0.251E-02 0.020854 0.790E-04 7351.1458
27 -154.376858 0.427E-03 0.692480 0.252E-02 0.020872 0.783E-04 7621.0203
28 -154.376807 0.415E-03 0.692132 0.246E-02 0.020863 0.760E-04 8168.6185
30 -154.376901 0.420E-03 0.692964 0.258E-02 0.020871 0.751E-04 8413.3064
31 -154.376772 0.427E-03 0.692276 0.259E-02 0.020846 0.771E-04 8832.9386
33 -154.376907 0.408E-03 0.693071 0.249E-02 0.020870 0.724E-04 8840.9208
34 -154.376885 0.396E-03 0.692933 0.242E-02 0.020866 0.703E-04 9081.5978
35 -154.376912 0.392E-03 0.692828 0.237E-02 0.020878 0.715E-04 9226.5828
36 -154.377050 0.405E-03 0.693663 0.245E-02 0.020902 0.734E-04 9319.0627
37 -154.377122 0.401E-03 0.694140 0.243E-02 0.020913 0.723E-04 9401.9804
38 -154.377083 0.392E-03 0.693825 0.238E-02 0.020909 0.705E-04 9470.7523
39 -154.377094 0.382E-03 0.693834 0.232E-02 0.020914 0.688E-04 9866.2978
41 -154.377151 0.362E-03 0.694355 0.227E-02 0.020918 0.641E-04 10209.5237
43 -154.377084 0.349E-03 0.694081 0.217E-02 0.020905 0.618E-04 10306.2810
44 -154.377130 0.341E-03 0.694427 0.212E-02 0.020909 0.603E-04 10320.4869
45 -154.377216 0.344E-03 0.694986 0.215E-02 0.020922 0.604E-04 10459.1481
46 -154.377189 0.338E-03 0.694957 0.210E-02 0.020914 0.596E-04 10526.1714
47 -154.377255 0.329E-03 0.695234 0.201E-02 0.020930 0.594E-04 10720.3393
48 -154.377288 0.324E-03 0.695519 0.198E-02 0.020933 0.582E-04 10806.6177
49 -154.377285 0.317E-03 0.695463 0.194E-02 0.020934 0.570E-04 10883.4924
50 -154.377409 0.335E-03 0.696369 0.211E-02 0.020950 0.581E-04 10971.9009
51 -154.377507 0.348E-03 0.696969 0.223E-02 0.020967 0.589E-04 11087.6385
52 -154.377433 0.349E-03 0.696525 0.223E-02 0.020954 0.593E-04 11240.5949
54 -154.377486 0.339E-03 0.696733 0.216E-02 0.020966 0.577E-04 11376.7137
55 -154.377416 0.335E-03 0.696373 0.216E-02 0.020952 0.565E-04 11429.2315
56 -154.377441 0.330E-03 0.696518 0.212E-02 0.020957 0.557E-04 11446.4408
57 -154.377454 0.324E-03 0.696654 0.209E-02 0.020957 0.547E-04 11447.5787
58 -154.377495 0.321E-03 0.696853 0.206E-02 0.020965 0.544E-04 11607.4628
59 -154.377551 0.321E-03 0.697281 0.207E-02 0.020972 0.539E-04 11673.0185
60 -154.377543 0.310E-03 0.697199 0.202E-02 0.020971 0.518E-04 11697.1867
61 -154.377525 0.305E-03 0.697088 0.199E-02 0.020968 0.510E-04 11809.2036
62 -154.377543 0.301E-03 0.697086 0.196E-02 0.020974 0.505E-04 11881.5532
63 -154.377494 0.300E-03 0.696737 0.196E-02 0.020966 0.503E-04 12002.2394
64 -154.377481 0.295E-03 0.696751 0.193E-02 0.020962 0.497E-04 12034.5629
65 -154.377426 0.296E-03 0.696437 0.192E-02 0.020952 0.499E-04 12090.3615
67 -154.377392 0.286E-03 0.696399 0.186E-02 0.020941 0.482E-04 12164.6629
68 -154.377374 0.283E-03 0.696228 0.184E-02 0.020940 0.475E-04 12252.5178
69 -154.377350 0.280E-03 0.696090 0.182E-02 0.020935 0.471E-04 12519.5367
71 -154.377254 0.281E-03 0.695478 0.182E-02 0.020920 0.471E-04 13020.3307
76 -154.377321 0.269E-03 0.695824 0.174E-02 0.020933 0.452E-04 13163.6727
80 -154.377453 0.265E-03 0.696688 0.171E-02 0.020955 0.446E-04 13236.1034
82 -154.377422 0.267E-03 0.696492 0.173E-02 0.020950 0.444E-04 13340.1288
83 -154.377390 0.266E-03 0.696266 0.173E-02 0.020946 0.441E-04 13363.9167
84 -154.377391 0.263E-03 0.696297 0.171E-02 0.020945 0.435E-04 13438.1583
85 -154.377438 0.264E-03 0.696595 0.171E-02 0.020953 0.438E-04 13511.1887
86 -154.377428 0.261E-03 0.696547 0.169E-02 0.020952 0.433E-04 13601.7418
87 -154.377464 0.260E-03 0.696683 0.168E-02 0.020961 0.436E-04 13658.3777
88 -154.377421 0.261E-03 0.696389 0.169E-02 0.020955 0.435E-04 13660.4979
89 -154.377403 0.256E-03 0.696282 0.165E-02 0.020952 0.428E-04 13999.3498
93 -154.377365 0.243E-03 0.696069 0.159E-02 0.020945 0.404E-04 14062.9453
94 -154.377332 0.243E-03 0.695859 0.158E-02 0.020940 0.403E-04 14065.8189
95 -154.377327 0.240E-03 0.695892 0.157E-02 0.020937 0.400E-04 14069.4509
96 -154.377323 0.238E-03 0.695856 0.155E-02 0.020937 0.396E-04 14141.7199
97 -154.377344 0.236E-03 0.695973 0.154E-02 0.020941 0.393E-04 14214.9096
98 -154.377368 0.235E-03 0.696146 0.153E-02 0.020945 0.391E-04 14330.9448
100 -154.377417 0.233E-03 0.696435 0.152E-02 0.020952 0.387E-04 14782.1138
103 -154.377419 0.229E-03 0.696466 0.147E-02 0.020952 0.389E-04 14981.4065
104 -154.377421 0.227E-03 0.696430 0.146E-02 0.020954 0.386E-04 14984.8532
111 -154.377445 0.211E-03 0.696639 0.133E-02 0.020957 0.366E-04 15335.9313
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 55.241047 GB ] [ VIRT MEM : 62.380878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54298.585659 s ] [ CPU TIME: 2017445.281023 s ] <<<<< ..
* Number of generators 841455
* Number of comb teeth 100
.. >>>>> [ RES MEM : 55.241047 GB ] [ VIRT MEM : 62.380878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54298.654369 s ] [ CPU TIME: 2017450.175550 s ] <<<<< ..
* Number of selectors 841455
* pt2_n_tasks_max 85
* Number of tasks 958115
* Number of fragmented tasks 10431
* Number of threads for PT2 72
* Memory (Gb) 21.57300016973168
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.372403 0.115E-02 0.695828 0.238E-02 0.020848 0.383E-03 2277.4780
4 -154.372411 0.772E-03 0.694518 0.202E-02 0.020877 0.263E-03 2718.5393
5 -154.371465 0.117E-02 0.687665 0.754E-02 0.020743 0.245E-03 3155.7952
6 -154.371318 0.942E-03 0.687159 0.608E-02 0.020702 0.196E-03 3794.9552
7 -154.370900 0.893E-03 0.684600 0.572E-02 0.020633 0.177E-03 3852.4677
8 -154.371147 0.788E-03 0.685700 0.489E-02 0.020683 0.158E-03 4243.0832
9 -154.371415 0.724E-03 0.688479 0.501E-02 0.020697 0.139E-03 4684.6081
10 -154.371491 0.634E-03 0.688866 0.440E-02 0.020710 0.118E-03 4709.8171
11 -154.371311 0.612E-03 0.688268 0.409E-02 0.020670 0.115E-03 4871.2121
12 -154.371419 0.548E-03 0.688595 0.366E-02 0.020693 0.105E-03 5109.6895
13 -154.371455 0.473E-03 0.688988 0.323E-02 0.020689 0.928E-04 5293.2889
14 -154.371455 0.437E-03 0.688481 0.303E-02 0.020706 0.874E-04 5543.0971
15 -154.371382 0.394E-03 0.687935 0.282E-02 0.020694 0.762E-04 5681.9401
16 -154.371540 0.401E-03 0.689411 0.303E-02 0.020705 0.721E-04 5724.5275
17 -154.371547 0.391E-03 0.689427 0.284E-02 0.020711 0.730E-04 5810.4721
18 -154.371589 0.370E-03 0.689791 0.270E-02 0.020717 0.691E-04 6002.1457
19 -154.371666 0.359E-03 0.690330 0.261E-02 0.020725 0.657E-04 6294.2633
20 -154.371681 0.344E-03 0.690332 0.252E-02 0.020729 0.617E-04 6582.1011
21 -154.371711 0.328E-03 0.690418 0.240E-02 0.020738 0.593E-04 6668.4158
22 -154.371719 0.313E-03 0.690521 0.228E-02 0.020739 0.565E-04 6747.2692
23 -154.371880 0.330E-03 0.691520 0.233E-02 0.020765 0.591E-04 6955.8956
24 -154.371893 0.316E-03 0.691434 0.223E-02 0.020769 0.567E-04 7018.9563
25 -154.372006 0.324E-03 0.692268 0.230E-02 0.020788 0.575E-04 7129.1340
26 -154.371921 0.323E-03 0.691690 0.228E-02 0.020773 0.572E-04 7197.7361
27 -154.372108 0.363E-03 0.693129 0.263E-02 0.020797 0.600E-04 7434.4723
28 -154.372218 0.367E-03 0.693481 0.256E-02 0.020824 0.639E-04 7688.6992
29 -154.372184 0.379E-03 0.693136 0.267E-02 0.020824 0.650E-04 8216.2671
31 -154.372342 0.373E-03 0.693818 0.255E-02 0.020857 0.652E-04 8249.4098
32 -154.372273 0.367E-03 0.693315 0.252E-02 0.020846 0.640E-04 8462.9621
33 -154.372337 0.374E-03 0.693760 0.255E-02 0.020857 0.654E-04 8602.4018
34 -154.372269 0.370E-03 0.693310 0.252E-02 0.020845 0.646E-04 8813.4411
35 -154.372221 0.369E-03 0.693025 0.249E-02 0.020839 0.646E-04 9357.6139
37 -154.372239 0.353E-03 0.692916 0.239E-02 0.020848 0.619E-04 9375.6072
41 -154.372247 0.327E-03 0.692461 0.223E-02 0.020863 0.579E-04 9518.3639
42 -154.372268 0.320E-03 0.692740 0.219E-02 0.020862 0.565E-04 9746.7272
43 -154.372279 0.312E-03 0.692856 0.214E-02 0.020862 0.551E-04 9922.2684
44 -154.372309 0.306E-03 0.693034 0.206E-02 0.020867 0.548E-04 9978.1311
45 -154.372328 0.300E-03 0.693228 0.202E-02 0.020868 0.535E-04 10075.0154
46 -154.372319 0.293E-03 0.693042 0.199E-02 0.020870 0.524E-04 10289.9961
47 -154.372364 0.286E-03 0.693369 0.197E-02 0.020875 0.501E-04 10312.1688
48 -154.372429 0.287E-03 0.693769 0.197E-02 0.020886 0.502E-04 10395.9521
49 -154.372355 0.291E-03 0.693225 0.200E-02 0.020876 0.502E-04 10459.8372
50 -154.372440 0.279E-03 0.693627 0.194E-02 0.020894 0.469E-04 10595.3201
51 -154.372418 0.274E-03 0.693521 0.191E-02 0.020889 0.462E-04 10645.4851
52 -154.372454 0.271E-03 0.693774 0.189E-02 0.020895 0.457E-04 10735.5286
53 -154.372429 0.263E-03 0.693642 0.184E-02 0.020890 0.437E-04 11184.9670
58 -154.372324 0.245E-03 0.693107 0.168E-02 0.020869 0.409E-04 11187.1961
60 -154.372304 0.239E-03 0.693030 0.163E-02 0.020864 0.400E-04 11285.5223
61 -154.372308 0.235E-03 0.693136 0.161E-02 0.020863 0.393E-04 11389.1322
62 -154.372307 0.231E-03 0.693082 0.159E-02 0.020864 0.387E-04 11465.4391
63 -154.372379 0.238E-03 0.693564 0.163E-02 0.020874 0.395E-04 11502.9155
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.095747561439784E-002 -1.312473853490114E-005
-1.312473853490114E-005 2.087427661791303E-002
-------
.. >>>>> [ RES MEM : 59.618370 GB ] [ VIRT MEM : 66.572048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65809.419782 s ] [ CPU TIME: 2835782.581714 s ] <<<<< ..
* Number of generators 870057
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.013426 1.000000
.. >>>>> [ RES MEM : 59.618370 GB ] [ VIRT MEM : 66.572048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65809.481825 s ] [ CPU TIME: 2835786.969148 s ] <<<<< ..
* Number of selectors 870057
* pt2_n_tasks_max 88
Using 1/c_max^2 weight in selection
# Total weight 1.013426 1.000000
* Correlation ratio 0.8451290990199780
Summary at N_det = 890042
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.26114319 -154.25659949
# Excit. (au) 0.00000000 0.00454371
# Excit. (eV) 0.00000000 0.12364063
# PT2 -0.11631192 0.00020537 -0.11577902 0.00023840
# rPT2 -0.11392436 0.00020116 -0.11341164 0.00023353
#
# E+PT2 -154.37745512 0.00020537 -154.37237851 0.00023840
# E+rPT2 -154.37506755 0.00020116 -154.37001112 0.00023353
# Excit. (au) 0.00000000 0.00029044 0.00507661 0.00031466
# Excit. (eV) 0.00000000 0.00790332 0.13814157 0.00856243
# ============ ============================= =============================
N_det = 890042
N_states = 2
N_cfg = 57054
* State 1
< S^2 > = -2.820528541879012E-012
E = -154.261143194548
Variance = 0.696747114594004 +/- 1.302809068226223E-003
PT norm = 0.144766970039432 +/- 1.228975613308281E-004
PT2 = -0.116311922193067 +/- 2.053730591572340E-004
rPT2 = -0.113924355295084 +/- 2.011573097436241E-004
E+PT2 = -154.377455116741 +/- 2.053730591572340E-004
E+rPT2 = -154.375067549843 +/- 2.011573097436241E-004
* State 2
< S^2 > = 2.00000004700189
E = -154.256599486809
Variance = 0.693563644920680 +/- 1.633312431923712E-003
PT norm = 0.144479329379372 +/- 1.367952636732058E-004
PT2 = -0.115779022693390 +/- 2.384010073222613E-004
rPT2 = -0.113411636814827 +/- 2.335263144371387E-004
E+PT2 = -154.372378509502 +/- 2.384010073222613E-004
E+rPT2 = -154.370011123624 +/- 2.335263144371387E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.543707739230740E-003 0.123640633514389
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.076607238903658E-003 0.138141573169943
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.056426219501045E-003 0.137592419446352
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.132044826739
Vee = 149.263178267073
Vecp = 0.000000000000000E+000
T = 154.157903758074
State 2
---------
Vnn = 99.4498196070447
Ven = -557.051694553595
Vee = 149.224987228184
Vecp = 0.000000000000000E+000
T = 154.120288231558
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1345 -154.37408048
-0.1636 -154.37591780
-0.2068 -154.37678374
-0.2642 -154.37865615
-0.3348 -154.38019282
-0.3577 -154.40476519
-0.5057 -154.38270545
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1335 -154.36946767 0.00461282 0.12552120
-0.1615 -154.37158818 0.00432962 0.11781492
-0.2039 -154.37167755 0.00510619 0.13894656
-0.2606 -154.37354561 0.00511053 0.13906474
-0.3273 -154.37706351 0.00312930 0.08515274
-0.4564 -154.35576366 0.04900153 1.33339995
-0.4663 -154.37187546 0.01082998 0.29469901
=========== =================== =================== ===================
* Number of unique alpha determinants 279457
* Number of unique beta determinants 279457
* Saved determinants 2141352
.. >>>>> [ RES MEM : 61.215336 GB ] [ VIRT MEM : 68.112778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73258.559137 s ] [ CPU TIME: 2844175.280684 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 16
* Number of determinants 2141352
* Number of threads for diagonalization 72
* Memory(Gb) 13.27514774352312
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
0 -154.2586027642 0.002889 0.438E-02 -154.2545620390 1.998231 0.420E-02
1 -154.2770636940 0.000087 0.188E-03 -154.2722100578 1.999996 0.185E-03
2 -154.2777296497 0.000008 0.181E-04 -154.2728618570 1.999999 0.173E-04
3 -154.2777915967 0.000001 0.265E-05 -154.2729213930 2.000000 0.253E-05
4 -154.2778003760 0.000000 0.410E-06 -154.2729296442 2.000000 0.395E-06
5 -154.2778018375 0.000000 0.713E-07 -154.2729310171 2.000000 0.693E-07
6 -154.2778021014 0.000000 0.151E-07 -154.2729312743 2.000000 0.146E-07
7 -154.2778021561 0.000000 0.340E-08 -154.2729313292 2.000000 0.323E-08
8 -154.2778021681 0.000000 0.666E-09 -154.2729313409 2.000000 0.628E-09
9 -154.2778021703 0.000000 0.121E-09 -154.2729313432 2.000000 0.119E-09
10 -154.2778021708 0.000000 0.224E-10 -154.2729313436 2.000000 0.225E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 70.033943 GB ] [ VIRT MEM : 78.146946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156242.675419 s ] [ CPU TIME: 2932808.950061 s ] <<<<< ..
.. >>>>> [ RES MEM : 61.099678 GB ] [ VIRT MEM : 67.680134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156243.645512 s ] [ CPU TIME: 2932810.404196 s ] <<<<< ..
* Energy of state 1 -154.2778021707512
* S^2 of state 1 0.1059955027550960E-10
* Energy of state 2 -154.2729313435684
* S^2 of state 2 1.999999946282535
* Saved determinants 2141352
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 61.101158 GB ] [ VIRT MEM : 67.680134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156295.371956 s ] [ CPU TIME: 2933455.354244 s ] <<<<< ..
* Number of generators 2053822
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.014124 1.000000
.. >>>>> [ RES MEM : 61.248745 GB ] [ VIRT MEM : 67.824677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156296.410913 s ] [ CPU TIME: 2933515.087582 s ] <<<<< ..
* Number of selectors 2053822
* pt2_n_tasks_max 206
* PT2 Energy denominator -154.2778021707512
* PT2 Energy denominator -154.2729313435684
.. >>>>> [ RES MEM : 62.588322 GB ] [ VIRT MEM : 69.173813 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156298.800098 s ] [ CPU TIME: 2933625.943394 s ] <<<<< ..
* Number of generators 1979076
* Number of comb teeth 100
.. >>>>> [ RES MEM : 62.617779 GB ] [ VIRT MEM : 69.204094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156298.879118 s ] [ CPU TIME: 2933629.200560 s ] <<<<< ..
* Number of selectors 1979076
* pt2_n_tasks_max 198
* Number of tasks 2235199
* Number of fragmented tasks 12455
* Number of threads for PT2 72
* Memory (Gb) 51.78368016526103
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.378250 0.253E-02 0.623631 0.131E-01 0.017382 0.486E-03 4647.5530
4 -154.377991 0.166E-02 0.622187 0.867E-02 0.017317 0.320E-03 4836.4863
5 -154.377506 0.135E-02 0.617716 0.812E-02 0.017283 0.242E-03 5062.4091
6 -154.377916 0.117E-02 0.619926 0.694E-02 0.017361 0.212E-03 5255.0133
7 -154.378170 0.102E-02 0.620625 0.586E-02 0.017429 0.191E-03 5379.4767
8 -154.377878 0.951E-03 0.618552 0.571E-02 0.017393 0.171E-03 5547.8034
9 -154.378195 0.885E-03 0.620246 0.521E-02 0.017453 0.160E-03 5777.0402
11 -154.377833 0.729E-03 0.618310 0.432E-02 0.017380 0.134E-03 5790.0013
12 -154.377439 0.785E-03 0.616065 0.457E-02 0.017308 0.146E-03 5851.0696
13 -154.377590 0.741E-03 0.616788 0.431E-02 0.017340 0.138E-03 5911.5273
14 -154.377625 0.686E-03 0.616849 0.398E-02 0.017349 0.128E-03 6112.0656
15 -154.377649 0.638E-03 0.616868 0.370E-02 0.017359 0.119E-03 6135.0649
16 -154.377740 0.599E-03 0.617634 0.351E-02 0.017374 0.112E-03 6262.8847
18 -154.377508 0.570E-03 0.615919 0.346E-02 0.017343 0.103E-03 6391.6052
19 -154.377589 0.545E-03 0.616674 0.336E-02 0.017354 0.983E-04 6415.6271
20 -154.377649 0.520E-03 0.617722 0.336E-02 0.017347 0.935E-04 6546.7919
21 -154.377483 0.523E-03 0.616742 0.334E-02 0.017320 0.928E-04 6570.6212
22 -154.377554 0.504E-03 0.617165 0.321E-02 0.017333 0.893E-04 6637.5862
23 -154.377472 0.488E-03 0.616317 0.319E-02 0.017327 0.855E-04 6703.7742
24 -154.377572 0.462E-03 0.616930 0.301E-02 0.017343 0.818E-04 6733.9485
25 -154.377778 0.490E-03 0.618042 0.309E-02 0.017383 0.879E-04 6770.9927
27 -154.377764 0.476E-03 0.618179 0.294E-02 0.017374 0.867E-04 6881.8102
28 -154.377718 0.461E-03 0.617900 0.285E-02 0.017365 0.840E-04 6991.1704
29 -154.377782 0.449E-03 0.618311 0.278E-02 0.017377 0.819E-04 7135.8533
30 -154.377831 0.437E-03 0.618575 0.270E-02 0.017387 0.796E-04 7210.4059
31 -154.377943 0.437E-03 0.619265 0.270E-02 0.017405 0.793E-04 7254.2677
32 -154.377950 0.423E-03 0.619297 0.261E-02 0.017407 0.767E-04 7358.2196
33 -154.377987 0.413E-03 0.619333 0.255E-02 0.017417 0.747E-04 7395.9820
34 -154.377957 0.402E-03 0.619238 0.247E-02 0.017410 0.728E-04 7578.9043
36 -154.377874 0.388E-03 0.619307 0.236E-02 0.017381 0.724E-04 7632.4958
37 -154.377796 0.385E-03 0.618901 0.233E-02 0.017366 0.719E-04 7645.8007
38 -154.377822 0.376E-03 0.619088 0.227E-02 0.017369 0.701E-04 7744.1371
41 -154.378010 0.359E-03 0.619851 0.213E-02 0.017409 0.684E-04 7922.5007
43 -154.377935 0.349E-03 0.619475 0.207E-02 0.017393 0.662E-04 7958.3523
44 -154.377877 0.346E-03 0.619219 0.203E-02 0.017380 0.659E-04 8045.0319
45 -154.377885 0.338E-03 0.619190 0.199E-02 0.017384 0.645E-04 8474.0857
59 -154.377965 0.289E-03 0.619263 0.170E-02 0.017409 0.553E-04 8605.2265
64 -154.377978 0.274E-03 0.619691 0.160E-02 0.017404 0.530E-04 8696.0211
69 -154.377887 0.259E-03 0.619245 0.151E-02 0.017385 0.499E-04 8784.5502
71 -154.377945 0.255E-03 0.619637 0.149E-02 0.017393 0.488E-04 8799.3044
73 -154.377939 0.249E-03 0.619536 0.145E-02 0.017394 0.478E-04 8814.8392
74 -154.377897 0.243E-03 0.619316 0.142E-02 0.017387 0.471E-04 8870.6227
75 -154.377885 0.240E-03 0.619301 0.140E-02 0.017384 0.465E-04 8902.2389
76 -154.377910 0.238E-03 0.619347 0.138E-02 0.017391 0.465E-04 8920.2614
78 -154.377957 0.235E-03 0.619664 0.137E-02 0.017398 0.456E-04 8988.5761
79 -154.377958 0.232E-03 0.619658 0.135E-02 0.017399 0.451E-04 9028.9759
80 -154.377972 0.230E-03 0.619757 0.134E-02 0.017400 0.445E-04 9227.5182
83 -154.377968 0.221E-03 0.619758 0.130E-02 0.017399 0.426E-04 9278.8191
87 -154.377992 0.214E-03 0.620069 0.128E-02 0.017399 0.410E-04 10076.2768
110 -154.378160 0.200E-03 0.621203 0.121E-02 0.017425 0.371E-04 10118.3011
111 -154.378178 0.199E-03 0.621268 0.120E-02 0.017429 0.370E-04 10125.7945
124 -154.378229 0.185E-03 0.621585 0.114E-02 0.017437 0.339E-04 10273.6031
151 -154.378195 0.165E-03 0.621396 0.994E-03 0.017430 0.304E-04 10750.6265
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 62.623657 GB ] [ VIRT MEM : 69.840996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 167064.094679 s ] [ CPU TIME: 3702900.177317 s ] <<<<< ..
* Number of generators 1962275
* Number of comb teeth 100
.. >>>>> [ RES MEM : 62.629627 GB ] [ VIRT MEM : 69.846855 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 167064.206828 s ] [ CPU TIME: 3702903.229383 s ] <<<<< ..
* Number of selectors 1962275
* pt2_n_tasks_max 197
* Number of tasks 2192615
* Number of fragmented tasks 11412
* Number of threads for PT2 72
* Memory (Gb) 51.78230295795947
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.372523 0.785E-03 0.615291 0.692E-02 0.017306 0.158E-03 1018.4147
4 -154.373348 0.107E-02 0.620661 0.757E-02 0.017446 0.190E-03 1214.0833
5 -154.373316 0.808E-03 0.621207 0.575E-02 0.017432 0.145E-03 1348.9908
6 -154.373402 0.666E-03 0.621499 0.461E-02 0.017447 0.123E-03 1786.6584
8 -154.372896 0.616E-03 0.618311 0.430E-02 0.017366 0.106E-03 1858.6793
9 -154.373601 0.886E-03 0.622639 0.565E-02 0.017485 0.154E-03 1978.6636
10 -154.374060 0.926E-03 0.624848 0.557E-02 0.017579 0.168E-03 2021.1573
11 -154.373881 0.855E-03 0.623906 0.513E-02 0.017545 0.154E-03 2742.8735
16 -154.373485 0.596E-03 0.621795 0.363E-02 0.017471 0.105E-03 2828.1806
20 -154.373499 0.524E-03 0.622435 0.331E-02 0.017460 0.900E-04 2906.8169
24 -154.373347 0.467E-03 0.621770 0.296E-02 0.017422 0.809E-04 2923.4448
25 -154.373257 0.456E-03 0.621202 0.290E-02 0.017407 0.784E-04 3006.2927
27 -154.373277 0.480E-03 0.621382 0.308E-02 0.017412 0.821E-04 3131.2420
28 -154.373241 0.472E-03 0.621212 0.299E-02 0.017404 0.815E-04 4013.9627
34 -154.373019 0.431E-03 0.619382 0.277E-02 0.017378 0.746E-04 4132.8413
45 -154.373029 0.350E-03 0.619053 0.226E-02 0.017391 0.612E-04 4141.5036
46 -154.372946 0.352E-03 0.618459 0.229E-02 0.017378 0.613E-04 4177.2632
48 -154.372980 0.326E-03 0.618260 0.215E-02 0.017394 0.566E-04 4231.3858
49 -154.373042 0.325E-03 0.618677 0.215E-02 0.017404 0.563E-04 4238.3432
50 -154.373071 0.320E-03 0.618630 0.210E-02 0.017415 0.562E-04 4342.5511
51 -154.373140 0.316E-03 0.619118 0.211E-02 0.017425 0.539E-04 4944.4109
69 -154.373052 0.260E-03 0.618520 0.177E-02 0.017412 0.440E-04 5593.7698
85 -154.373086 0.246E-03 0.618517 0.165E-02 0.017421 0.413E-04 5633.7266
93 -154.373193 0.235E-03 0.619081 0.158E-02 0.017441 0.394E-04 6019.5197
112 -154.373100 0.211E-03 0.618472 0.143E-02 0.017428 0.350E-04 6052.8723
116 -154.373097 0.205E-03 0.618490 0.140E-02 0.017426 0.338E-04 6259.9325
138 -154.372989 0.184E-03 0.617990 0.125E-02 0.017404 0.303E-04 6469.4197
139 -154.372985 0.182E-03 0.617905 0.124E-02 0.017404 0.301E-04 6476.7344
150 -154.373030 0.181E-03 0.618191 0.123E-02 0.017412 0.297E-04 6743.3235
170 -154.373075 0.173E-03 0.618611 0.117E-02 0.017417 0.283E-04 6950.3166
175 -154.373040 0.174E-03 0.618448 0.116E-02 0.017410 0.286E-04 7085.7082
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.743024090187888E-002 -2.321956858369665E-005
-2.321956858369665E-005 1.741595427346418E-002
-------
.. >>>>> [ RES MEM : 60.957371 GB ] [ VIRT MEM : 67.701828 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174167.613657 s ] [ CPU TIME: 4209824.824069 s ] <<<<< ..
* Number of generators 2053822
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.014124 1.000000
.. >>>>> [ RES MEM : 60.972725 GB ] [ VIRT MEM : 67.717457 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174167.733674 s ] [ CPU TIME: 4209824.901704 s ] <<<<< ..
* Number of selectors 2053822
* pt2_n_tasks_max 206
Using 1/c_max^2 weight in selection
# Total weight 1.014124 1.000000
* Correlation ratio 0.8661184047785172
Summary at N_det = 2141352
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.27780217 -154.27293134
# Excit. (au) 0.00000000 0.00487083
# Excit. (eV) 0.00000000 0.13254201
# PT2 -0.10039277 0.00016475 -0.10013401 0.00016220
# rPT2 -0.09867288 0.00016193 -0.09841994 0.00015942
#
# E+PT2 -154.37819494 0.00016475 -154.37306536 0.00016220
# E+rPT2 -154.37647505 0.00016193 -154.37135128 0.00015942
# Excit. (au) 0.00000000 0.00023299 0.00512959 0.00023120
# Excit. (eV) 0.00000000 0.00634009 0.13958323 0.00629117
# ============ ============================= =============================
N_det = 2141352
N_states = 2
N_cfg = 117843
* State 1
< S^2 > = 1.059955027550960E-011
E = -154.277802170751
Variance = 0.621396404203974 +/- 9.935646104720496E-004
PT norm = 0.132023637663408 +/- 1.149994930524228E-004
PT2 = -0.100392773803814 +/- 1.647516424925410E-004
rPT2 = -9.867288170520939E-002 +/- 1.619291779124832E-004
E+PT2 = -154.378194944555 +/- 1.647516424925410E-004
E+rPT2 = -154.376475052456 +/- 1.619291779124832E-004
* State 2
< S^2 > = 1.99999994628254
E = -154.272931343568
Variance = 0.618524606485944 +/- 1.081525510862639E-003
PT norm = 0.131969520244124 +/- 1.020114732736971E-004
PT2 = -0.100134013723056 +/- 1.621992180311487E-004
rPT2 = -9.841993660750264E-002 +/- 1.594227192426671E-004
E+PT2 = -154.373065357291 +/- 1.621992180311487E-004
E+rPT2 = -154.371351280176 +/- 1.594227192426671E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.870827182742232E-003 0.132542010440864
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.129587263490484E-003 0.139583233633041
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.123772280437866E-003 0.139424999822734
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.200326203130
Vee = 149.276469079028
Vecp = 0.000000000000000E+000
T = 154.196235346306
State 2
---------
Vnn = 99.4498196070447
Ven = -557.111075584305
Vee = 149.233125154141
Vecp = 0.000000000000000E+000
T = 154.155199479551
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1139 -154.38558121
-0.1345 -154.37928433
-0.1636 -154.37808409
-0.2068 -154.37783299
-0.2642 -154.37893551
-0.3348 -154.38009609
-0.3577 -154.40017280
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1134 -154.38014936 0.00543185 0.14780835
-0.1335 -154.37432326 0.00496106 0.13499749
-0.1615 -154.37347842 0.00460567 0.12532664
-0.2039 -154.37276184 0.00507114 0.13799287
-0.2606 -154.37384712 0.00508839 0.13846210
-0.3273 -154.37659857 0.00349752 0.09517244
-0.4564 -154.35900841 0.04116439 1.12014058
=========== =================== =================== ===================
* Number of unique alpha determinants 542019
* Number of unique beta determinants 542019
* Saved determinants 5118978
.. >>>>> [ RES MEM : 62.513145 GB ] [ VIRT MEM : 69.046379 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174592.436206 s ] [ CPU TIME: 4212343.557094 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 16
* Number of determinants 5118978
* Number of threads for diagonalization 72
* Memory(Gb) 31.15649630129337
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
0 -154.2734834614 0.008708 0.433E-02 -154.2675973008 1.994304 0.459E-02
1 -154.2909738917 0.000146 0.207E-03 -154.2858982064 2.000037 0.218E-03
2 -154.2916520998 0.000017 0.238E-04 -154.2866317929 2.000007 0.228E-04
3 -154.2917233130 0.000003 0.381E-05 -154.2867051668 2.000001 0.360E-05
4 -154.2917348297 0.000000 0.633E-06 -154.2867164252 2.000000 0.543E-06
5 -154.2917369420 0.000000 0.127E-06 -154.2867183139 2.000000 0.102E-06
6 -154.2917373854 0.000000 0.279E-07 -154.2867186792 2.000000 0.221E-07
7 -154.2917374880 0.000000 0.647E-08 -154.2867187599 2.000000 0.499E-08
8 -154.2917375120 0.000000 0.136E-08 -154.2867187782 2.000000 0.102E-08
9 -154.2917375168 0.000000 0.243E-09 -154.2867187820 2.000000 0.200E-09
10 -154.2917375177 0.000000 0.417E-10 -154.2867187827 2.000000 0.378E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 85.458511 GB ] [ VIRT MEM : 95.670082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177782.184064 s ] [ CPU TIME: 4227499.088932 s ] <<<<< ..
.. >>>>> [ RES MEM : 64.100571 GB ] [ VIRT MEM : 70.649071 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177784.421625 s ] [ CPU TIME: 4227501.320980 s ] <<<<< ..
* Energy of state 1 -154.2917375176888
* S^2 of state 1 0.5710074906668732E-10
* Energy of state 2 -154.2867187826805
* S^2 of state 2 1.999999974825091
* Saved determinants 5118978
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 62.234959 GB ] [ VIRT MEM : 68.742630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177906.868997 s ] [ CPU TIME: 4228964.848014 s ] <<<<< ..
* Number of generators 4767656
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.014672 1.000000
.. >>>>> [ RES MEM : 62.678799 GB ] [ VIRT MEM : 69.231907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177909.353350 s ] [ CPU TIME: 4229071.674082 s ] <<<<< ..
* Number of selectors 4767656
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2917375176888
* PT2 Energy denominator -154.2867187826805
.. >>>>> [ RES MEM : 65.996403 GB ] [ VIRT MEM : 72.585949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177914.488904 s ] [ CPU TIME: 4229238.981567 s ] <<<<< ..
* Number of generators 4558419
* Number of comb teeth 100
.. >>>>> [ RES MEM : 66.064381 GB ] [ VIRT MEM : 72.654316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177914.668249 s ] [ CPU TIME: 4229239.160352 s ] <<<<< ..
* Number of selectors 4558419
* pt2_n_tasks_max 384
* Number of tasks 4991699
* Number of fragmented tasks 13405
* Number of threads for PT2 60
* Memory (Gb) 103.5051554893330
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.379130 0.403E-03 0.559581 0.434E-02 0.014611 0.667E-04 1351.0825
4 -154.377988 0.128E-02 0.552740 0.808E-02 0.014414 0.220E-03 2326.3860
8 -154.378402 0.710E-03 0.553656 0.431E-02 0.014527 0.128E-03 2440.6979
9 -154.378164 0.667E-03 0.552217 0.405E-02 0.014490 0.119E-03 2762.9355
10 -154.378145 0.601E-03 0.551871 0.365E-02 0.014492 0.108E-03 2783.6400
11 -154.378239 0.573E-03 0.552206 0.344E-02 0.014509 0.103E-03 2844.6699
12 -154.378449 0.572E-03 0.554106 0.367E-02 0.014528 0.971E-04 3049.0759
13 -154.378588 0.507E-03 0.555536 0.332E-02 0.014540 0.870E-04 3339.2556
14 -154.378674 0.477E-03 0.555753 0.308E-02 0.014561 0.833E-04 3372.8458
15 -154.378486 0.483E-03 0.554048 0.335E-02 0.014544 0.795E-04 3449.3845
17 -154.378354 0.431E-03 0.552972 0.303E-02 0.014528 0.702E-04 3622.0724
18 -154.378398 0.409E-03 0.553340 0.288E-02 0.014536 0.666E-04 3691.0728
19 -154.378398 0.397E-03 0.553620 0.278E-02 0.014528 0.656E-04 3807.1174
20 -154.378261 0.402E-03 0.552990 0.271E-02 0.014501 0.683E-04 4070.8403
21 -154.378251 0.382E-03 0.553046 0.258E-02 0.014498 0.650E-04 4124.0624
22 -154.378367 0.375E-03 0.553926 0.256E-02 0.014513 0.633E-04 4285.0146
23 -154.378306 0.364E-03 0.553385 0.250E-02 0.014506 0.609E-04 4391.7513
25 -154.378365 0.408E-03 0.553558 0.271E-02 0.014520 0.686E-04 5031.0913
29 -154.378600 0.396E-03 0.555411 0.270E-02 0.014549 0.645E-04 5055.5102
30 -154.378725 0.407E-03 0.556031 0.269E-02 0.014574 0.674E-04 5161.1864
31 -154.378791 0.399E-03 0.556281 0.261E-02 0.014588 0.668E-04 5175.2580
32 -154.378686 0.400E-03 0.555412 0.268E-02 0.014576 0.658E-04 5352.7213
33 -154.378762 0.393E-03 0.555821 0.262E-02 0.014590 0.644E-04 5436.5194
34 -154.378804 0.383E-03 0.556062 0.256E-02 0.014597 0.630E-04 5642.8566
35 -154.378934 0.394E-03 0.556778 0.255E-02 0.014621 0.668E-04 5703.7971
36 -154.379013 0.391E-03 0.557397 0.256E-02 0.014632 0.657E-04 5816.4587
37 -154.378990 0.381E-03 0.557309 0.249E-02 0.014627 0.641E-04 5818.0783
38 -154.378887 0.385E-03 0.556582 0.253E-02 0.014611 0.644E-04 6123.5039
41 -154.378935 0.352E-03 0.556987 0.234E-02 0.014616 0.588E-04 6335.7356
43 -154.378977 0.339E-03 0.557165 0.224E-02 0.014625 0.568E-04 6445.4713
45 -154.379012 0.331E-03 0.557222 0.221E-02 0.014634 0.550E-04 6490.2033
46 -154.379067 0.328E-03 0.557644 0.220E-02 0.014642 0.544E-04 6627.0171
47 -154.378985 0.326E-03 0.557048 0.220E-02 0.014630 0.537E-04 6693.6410
48 -154.378988 0.319E-03 0.557058 0.215E-02 0.014631 0.526E-04 6739.8275
49 -154.379024 0.315E-03 0.557259 0.212E-02 0.014637 0.518E-04 6810.7540
50 -154.379053 0.307E-03 0.557499 0.208E-02 0.014641 0.507E-04 6910.5875
51 -154.379031 0.302E-03 0.557228 0.205E-02 0.014640 0.497E-04 7106.6663
54 -154.379284 0.351E-03 0.558716 0.227E-02 0.014683 0.591E-04 7701.0091
67 -154.379343 0.329E-03 0.559000 0.204E-02 0.014694 0.577E-04 7717.3231
68 -154.379346 0.324E-03 0.559119 0.201E-02 0.014693 0.569E-04 7808.4323
70 -154.379400 0.325E-03 0.559450 0.204E-02 0.014702 0.566E-04 7824.1646
71 -154.379422 0.321E-03 0.559580 0.201E-02 0.014706 0.559E-04 7941.1317
72 -154.379415 0.317E-03 0.559554 0.198E-02 0.014704 0.559E-04 7958.8388
73 -154.379420 0.313E-03 0.559659 0.195E-02 0.014703 0.551E-04 7993.1669
74 -154.379420 0.309E-03 0.559633 0.193E-02 0.014704 0.544E-04 8098.7068
75 -154.379373 0.308E-03 0.559255 0.194E-02 0.014697 0.540E-04 8151.6966
77 -154.379396 0.301E-03 0.559345 0.189E-02 0.014702 0.527E-04 8209.9476
78 -154.379373 0.298E-03 0.559216 0.187E-02 0.014698 0.522E-04 8346.2357
79 -154.379398 0.295E-03 0.559450 0.186E-02 0.014701 0.516E-04 8363.4415
81 -154.379243 0.307E-03 0.558525 0.193E-02 0.014675 0.534E-04 8385.3026
82 -154.379248 0.303E-03 0.558543 0.191E-02 0.014676 0.527E-04 8486.7016
84 -154.379283 0.299E-03 0.558724 0.187E-02 0.014682 0.520E-04 8626.8356
86 -154.379253 0.292E-03 0.558518 0.184E-02 0.014677 0.509E-04 8653.0996
87 -154.379224 0.291E-03 0.558300 0.183E-02 0.014672 0.505E-04 8777.5101
89 -154.379181 0.286E-03 0.558050 0.179E-02 0.014665 0.500E-04 8852.6475
92 -154.379199 0.281E-03 0.558284 0.175E-02 0.014665 0.493E-04 8920.2194
93 -154.379178 0.279E-03 0.558139 0.174E-02 0.014661 0.489E-04 8971.3728
96 -154.379231 0.276E-03 0.558534 0.172E-02 0.014668 0.480E-04 8980.6589
97 -154.379250 0.273E-03 0.558607 0.171E-02 0.014673 0.477E-04 9027.5870
98 -154.379256 0.271E-03 0.558589 0.169E-02 0.014676 0.473E-04 9155.1035
101 -154.379234 0.270E-03 0.558415 0.170E-02 0.014673 0.467E-04 9199.9785
103 -154.379201 0.267E-03 0.558116 0.169E-02 0.014670 0.461E-04 9202.7077
104 -154.379206 0.264E-03 0.558187 0.167E-02 0.014670 0.457E-04 9356.6688
105 -154.379231 0.263E-03 0.558374 0.167E-02 0.014673 0.454E-04 9358.3235
108 -154.379191 0.257E-03 0.558103 0.163E-02 0.014667 0.443E-04 9381.1240
109 -154.379184 0.255E-03 0.558055 0.161E-02 0.014666 0.439E-04 9555.7960
113 -154.379197 0.248E-03 0.557971 0.157E-02 0.014672 0.426E-04 9634.2246
115 -154.379222 0.244E-03 0.558100 0.155E-02 0.014677 0.421E-04 9677.5003
116 -154.379215 0.244E-03 0.558088 0.155E-02 0.014675 0.417E-04 10413.3267
126 -154.379262 0.228E-03 0.558443 0.146E-02 0.014682 0.391E-04 10682.8473
145 -154.379081 0.220E-03 0.557262 0.140E-02 0.014654 0.375E-04 11059.3984
156 -154.379026 0.212E-03 0.556887 0.136E-02 0.014644 0.361E-04 11548.0723
161 -154.379052 0.208E-03 0.557120 0.133E-02 0.014647 0.357E-04 12069.5891
175 -154.379089 0.195E-03 0.557402 0.124E-02 0.014652 0.336E-04 12164.1252
189 -154.379011 0.191E-03 0.556908 0.122E-02 0.014639 0.328E-04 12504.5608
197 -154.379022 0.184E-03 0.557002 0.117E-02 0.014641 0.315E-04 13247.2863
230 -154.379083 0.169E-03 0.557371 0.107E-02 0.014651 0.291E-04 13759.5271
231 -154.379089 0.167E-03 0.557412 0.106E-02 0.014651 0.285E-04 13772.5840
254 -154.379108 0.155E-03 0.557589 0.992E-03 0.014653 0.267E-04 14227.1283
257 -154.379098 0.153E-03 0.557554 0.974E-03 0.014651 0.262E-04 14247.4441
267 -154.379063 0.149E-03 0.557348 0.951E-03 0.014645 0.255E-04 14423.5119
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 68.982769 GB ] [ VIRT MEM : 77.190784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192373.932892 s ] [ CPU TIME: 5094040.736225 s ] <<<<< ..
* Number of generators 4504489
* Number of comb teeth 100
.. >>>>> [ RES MEM : 69.016254 GB ] [ VIRT MEM : 77.224480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192374.144657 s ] [ CPU TIME: 5094040.913005 s ] <<<<< ..
* Number of selectors 4504489
* pt2_n_tasks_max 384
* Number of tasks 4888521
* Number of fragmented tasks 12129
* Number of threads for PT2 58
* Memory (Gb) 100.1418592670187
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.373617 0.155E-02 0.552163 0.742E-02 0.014648 0.336E-03 1274.6187
4 -154.372720 0.145E-02 0.548357 0.656E-02 0.014462 0.311E-03 1488.0680
5 -154.373135 0.118E-02 0.550311 0.536E-02 0.014534 0.246E-03 1694.3400
6 -154.374056 0.138E-02 0.555370 0.693E-02 0.014703 0.272E-03 1902.2242
7 -154.373847 0.121E-02 0.553587 0.627E-02 0.014673 0.236E-03 2089.7667
8 -154.373370 0.115E-02 0.550640 0.620E-02 0.014591 0.220E-03 2335.7319
9 -154.373621 0.104E-02 0.552281 0.569E-02 0.014629 0.197E-03 2850.8514
13 -154.373747 0.955E-03 0.553488 0.564E-02 0.014639 0.168E-03 2918.0965
14 -154.373648 0.884E-03 0.552718 0.526E-02 0.014627 0.155E-03 3035.3536
15 -154.373583 0.825E-03 0.552231 0.492E-02 0.014615 0.144E-03 3240.3561
17 -154.373730 0.749E-03 0.552809 0.445E-02 0.014647 0.132E-03 3314.3366
18 -154.373729 0.706E-03 0.553239 0.421E-02 0.014638 0.124E-03 3400.1350
19 -154.373667 0.664E-03 0.552760 0.398E-02 0.014629 0.117E-03 4261.7932
23 -154.373716 0.636E-03 0.552608 0.369E-02 0.014650 0.114E-03 4504.1691
30 -154.373706 0.515E-03 0.552206 0.304E-02 0.014659 0.929E-04 4687.7760
31 -154.373682 0.498E-03 0.552036 0.295E-02 0.014654 0.899E-04 4973.7255
32 -154.373724 0.484E-03 0.552282 0.286E-02 0.014661 0.873E-04 5507.5175
42 -154.373622 0.401E-03 0.551833 0.239E-02 0.014639 0.725E-04 6201.0920
45 -154.373598 0.373E-03 0.552147 0.224E-02 0.014625 0.675E-04 6215.9450
51 -154.373610 0.334E-03 0.552891 0.201E-02 0.014609 0.610E-04 6670.4026
52 -154.373579 0.329E-03 0.552664 0.198E-02 0.014605 0.599E-04 6752.1300
63 -154.373740 0.309E-03 0.553763 0.184E-02 0.014632 0.564E-04 7320.5300
71 -154.373681 0.298E-03 0.553506 0.180E-02 0.014619 0.535E-04 7828.8421
91 -154.373835 0.240E-03 0.554810 0.147E-02 0.014640 0.436E-04 7849.2737
93 -154.373853 0.235E-03 0.554887 0.144E-02 0.014643 0.428E-04 7906.1300
95 -154.373867 0.231E-03 0.554946 0.144E-02 0.014646 0.419E-04 7949.5230
96 -154.373893 0.230E-03 0.555159 0.144E-02 0.014650 0.416E-04 7974.6047
97 -154.373810 0.236E-03 0.554605 0.147E-02 0.014637 0.426E-04 8046.9523
99 -154.373822 0.232E-03 0.554672 0.144E-02 0.014639 0.418E-04 8067.2960
101 -154.373861 0.230E-03 0.554878 0.142E-02 0.014647 0.416E-04 8140.2916
103 -154.373890 0.234E-03 0.555038 0.144E-02 0.014652 0.421E-04 8200.7856
104 -154.373887 0.232E-03 0.555009 0.143E-02 0.014652 0.417E-04 8216.1696
105 -154.373896 0.230E-03 0.555076 0.140E-02 0.014653 0.415E-04 8238.7638
107 -154.373843 0.228E-03 0.554755 0.139E-02 0.014644 0.412E-04 8304.6927
108 -154.373845 0.226E-03 0.554741 0.138E-02 0.014645 0.408E-04 8320.7468
109 -154.373854 0.224E-03 0.554733 0.137E-02 0.014648 0.406E-04 8612.3640
110 -154.373883 0.224E-03 0.554964 0.138E-02 0.014652 0.404E-04 8871.3471
126 -154.373924 0.205E-03 0.555417 0.126E-02 0.014654 0.369E-04 8884.7823
128 -154.373925 0.202E-03 0.555388 0.124E-02 0.014655 0.364E-04 8971.5196
129 -154.373922 0.201E-03 0.555422 0.123E-02 0.014653 0.360E-04 8972.8079
131 -154.373903 0.199E-03 0.555333 0.122E-02 0.014649 0.357E-04 8974.1267
132 -154.373895 0.198E-03 0.555263 0.121E-02 0.014648 0.354E-04 8975.8420
133 -154.373875 0.197E-03 0.555164 0.121E-02 0.014644 0.353E-04 9558.6569
134 -154.373897 0.197E-03 0.555305 0.121E-02 0.014648 0.353E-04 9739.2992
148 -154.373927 0.189E-03 0.555527 0.118E-02 0.014651 0.335E-04 9848.0075
150 -154.373882 0.188E-03 0.555235 0.118E-02 0.014644 0.330E-04 9914.4389
156 -154.373879 0.182E-03 0.555242 0.114E-02 0.014643 0.319E-04 10564.5532
186 -154.373801 0.175E-03 0.554882 0.109E-02 0.014626 0.309E-04 10577.8756
189 -154.373822 0.173E-03 0.555103 0.107E-02 0.014628 0.305E-04 11361.4348
190 -154.373812 0.172E-03 0.555051 0.107E-02 0.014626 0.304E-04 11373.5052
203 -154.373844 0.167E-03 0.555279 0.103E-02 0.014631 0.295E-04 11719.4970
224 -154.373872 0.157E-03 0.555536 0.972E-03 0.014633 0.276E-04 11932.6755
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.464423861956157E-002 6.339759761661687E-008
6.339759761661687E-008 1.463160389196751E-002
-------
.. >>>>> [ RES MEM : 69.665241 GB ] [ VIRT MEM : 76.784191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204365.079415 s ] [ CPU TIME: 5787722.843790 s ] <<<<< ..
* Number of generators 4767656
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.014672 1.000000
.. >>>>> [ RES MEM : 69.700806 GB ] [ VIRT MEM : 76.819839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204365.310030 s ] [ CPU TIME: 5787723.046233 s ] <<<<< ..
* Number of selectors 4767656
* pt2_n_tasks_max 384
Using 1/c_max^2 weight in selection
# Total weight 1.014672 1.000000
* Correlation ratio 0.8834379731330476
Summary at N_det = 5118978
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.29173752 -154.28671878
# Excit. (au) 0.00000000 0.00501874
# Excit. (eV) 0.00000000 0.13656679
# PT2 -0.08732285 0.00014655 -0.08714742 0.00015408
# rPT2 -0.08606253 0.00014443 -0.08589070 0.00015186
#
# E+PT2 -154.37906036 0.00014655 -154.37386620 0.00015408
# E+rPT2 -154.37780004 0.00014443 -154.37260948 0.00015186
# Excit. (au) 0.00000000 0.00020725 0.00519416 0.00021264
# Excit. (eV) 0.00000000 0.00563957 0.14134045 0.00578627
# ============ ============================= =============================
N_det = 5118978
N_states = 2
N_cfg = 242117
* State 1
< S^2 > = 5.710074906668732E-011
E = -154.291737517689
Variance = 0.557309758591266 +/- 9.414987225301662E-004
PT norm = 0.121013381985471 +/- 1.034192082092856E-004
PT2 = -8.732284601894857E-002 +/- 1.465479839848062E-004
rPT2 = -8.606252585413839E-002 +/- 1.444328745060307E-004
E+PT2 = -154.379060363708 +/- 1.465479839848062E-004
E+rPT2 = -154.377800043543 +/- 1.444328745060307E-004
* State 2
< S^2 > = 1.99999997482509
E = -154.286718782680
Variance = 0.555511684942817 +/- 9.548354299617417E-004
PT norm = 0.120961166875851 +/- 1.120384216571896E-004
PT2 = -8.714741732014855E-002 +/- 1.540783252486674E-004
rPT2 = -8.589069863964885E-002 +/- 1.518564222301445E-004
E+PT2 = -154.373866200001 +/- 1.540783252486674E-004
E+rPT2 = -154.372609481320 +/- 1.518564222301445E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.018735008292197E-003 0.136566788948257
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.194163707078897E-003 0.141340448853211
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.190562222789435E-003 0.141242447435713
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.253194450780
Vee = 149.282865743164
Vecp = 0.000000000000000E+000
T = 154.228771582883
State 2
---------
Vnn = 99.4498196070447
Ven = -557.157301940705
Vee = 149.235910558546
Vecp = 0.000000000000000E+000
T = 154.184852992434
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0987 -154.38684278
-0.1139 -154.38619117
-0.1345 -154.38192081
-0.1636 -154.38001058
-0.2068 -154.37911406
-0.2642 -154.37961234
-0.3348 -154.38040914
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0984 -154.38123473 0.00560805 0.15260281
-0.1134 -154.38067752 0.00551365 0.15003415
-0.1335 -154.37676298 0.00515783 0.14035176
-0.1615 -154.37519585 0.00481474 0.13101572
-0.2039 -154.37401045 0.00510361 0.13887646
-0.2606 -154.37449970 0.00511265 0.13912226
-0.3273 -154.37662727 0.00378187 0.10290992
=========== =================== =================== ===================
* Number of unique alpha determinants 1033814
* Number of unique beta determinants 1033814
* Saved determinants 12184186
.. >>>>> [ RES MEM : 75.898224 GB ] [ VIRT MEM : 82.479538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205292.523648 s ] [ CPU TIME: 5793839.602311 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 16
* Number of determinants 12184186
* Number of threads for diagonalization 72
* Memory(Gb) 72.98599928244948
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
0 -154.2841648264 0.014573 0.481E-02 -154.2776694174 1.989692 0.534E-02
1 -154.3032061338 0.000598 0.245E-03 -154.2979474088 1.999700 0.284E-03
2 -154.3040531965 0.000046 0.268E-04 -154.2989257178 2.000001 0.296E-04
3 -154.3041450839 0.000007 0.438E-05 -154.2990283941 2.000001 0.488E-05
4 -154.3041597532 0.000001 0.739E-06 -154.2990444107 2.000000 0.816E-06
5 -154.3041624464 0.000000 0.156E-06 -154.2990472768 2.000000 0.173E-06
6 -154.3041630278 0.000000 0.359E-07 -154.2990479007 2.000000 0.405E-07
7 -154.3041631618 0.000000 0.905E-08 -154.2990480477 2.000000 0.999E-08
8 -154.3041631947 0.000000 0.203E-08 -154.2990480845 2.000000 0.229E-08
9 -154.3041632020 0.000000 0.407E-09 -154.2990480929 2.000000 0.502E-09
10 -154.3041632034 0.000000 0.834E-10 -154.2990480947 2.000000 0.110E-09
11 -154.3041632037 0.000000 0.181E-10 -154.2990480951 2.000000 0.244E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 131.019089 GB ] [ VIRT MEM : 144.134068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214383.309343 s ] [ CPU TIME: 5833263.249361 s ] <<<<< ..
.. >>>>> [ RES MEM : 78.004101 GB ] [ VIRT MEM : 84.581806 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214388.802333 s ] [ CPU TIME: 5833268.715937 s ] <<<<< ..
* Energy of state 1 -154.3041632037208
* S^2 of state 1 0.4013636945613023E-10
* Energy of state 2 -154.2990480951144
* S^2 of state 2 1.999999974059824
* Saved determinants 12184186
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 73.650234 GB ] [ VIRT MEM : 80.222248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214685.953199 s ] [ CPU TIME: 5836866.512447 s ] <<<<< ..
* Number of generators 10858830
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.015154 1.000000
.. >>>>> [ RES MEM : 74.399158 GB ] [ VIRT MEM : 81.019974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214692.509015 s ] [ CPU TIME: 5837070.738977 s ] <<<<< ..
* Number of selectors 10858830
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.3041632037208
* PT2 Energy denominator -154.2990480951144
.. >>>>> [ RES MEM : 81.939140 GB ] [ VIRT MEM : 88.675755 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214705.546614 s ] [ CPU TIME: 5837431.336157 s ] <<<<< ..
* Number of generators 10303556
* Number of comb teeth 100
.. >>>>> [ RES MEM : 82.092720 GB ] [ VIRT MEM : 88.830059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214705.991896 s ] [ CPU TIME: 5837431.780236 s ] <<<<< ..
* Number of selectors 10303556
* pt2_n_tasks_max 384
* Number of tasks 10746392
* Number of fragmented tasks 14017
* Number of threads for PT2 20
* Memory (Gb) 86.37857519134879
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.379520 0.136E-02 0.500385 0.713E-02 0.012138 0.226E-03 3536.9302
4 -154.379702 0.927E-03 0.502224 0.509E-02 0.012155 0.154E-03 4223.3291
5 -154.380133 0.866E-03 0.506040 0.579E-02 0.012191 0.127E-03 4746.1412
6 -154.381316 0.143E-02 0.512984 0.868E-02 0.012392 0.235E-03 5303.4759
7 -154.380934 0.126E-02 0.509515 0.812E-02 0.012350 0.202E-03 5862.8694
8 -154.380714 0.112E-02 0.507265 0.747E-02 0.012338 0.176E-03 6288.0583
9 -154.380497 0.101E-02 0.505990 0.673E-02 0.012300 0.157E-03 6833.8898
10 -154.379855 0.111E-02 0.501791 0.735E-02 0.012191 0.177E-03 7044.8754
11 -154.379606 0.104E-02 0.499212 0.719E-02 0.012170 0.161E-03 7131.8588
12 -154.379743 0.940E-03 0.500168 0.652E-02 0.012191 0.146E-03 7536.9887
13 -154.379992 0.873E-03 0.501527 0.603E-02 0.012240 0.136E-03 7762.0622
14 -154.380071 0.811E-03 0.501812 0.558E-02 0.012257 0.127E-03 8157.2488
15 -154.380235 0.772E-03 0.502274 0.521E-02 0.012294 0.124E-03 8531.4532
17 -154.380198 0.708E-03 0.501956 0.464E-02 0.012288 0.118E-03 8807.3337
18 -154.380243 0.656E-03 0.502054 0.429E-02 0.012301 0.110E-03 8975.6849
19 -154.380240 0.620E-03 0.501806 0.406E-02 0.012306 0.104E-03 9441.3530
20 -154.380093 0.606E-03 0.501059 0.393E-02 0.012279 0.102E-03 9805.9528
21 -154.380114 0.577E-03 0.500767 0.374E-02 0.012294 0.986E-04 9884.8713
22 -154.380393 0.608E-03 0.502543 0.396E-02 0.012340 0.103E-03 10134.3306
23 -154.380343 0.583E-03 0.502090 0.381E-02 0.012338 0.980E-04 10304.9339
24 -154.380474 0.590E-03 0.502715 0.378E-02 0.012364 0.101E-03 10457.6365
25 -154.380554 0.572E-03 0.503170 0.365E-02 0.012379 0.983E-04 11259.7904
28 -154.380537 0.564E-03 0.503260 0.356E-02 0.012373 0.972E-04 11552.8916
29 -154.380577 0.545E-03 0.503575 0.345E-02 0.012377 0.939E-04 11888.1587
30 -154.380576 0.527E-03 0.503409 0.334E-02 0.012383 0.910E-04 12218.0911
31 -154.380472 0.520E-03 0.502854 0.327E-02 0.012365 0.898E-04 12358.1072
32 -154.380519 0.506E-03 0.503250 0.319E-02 0.012371 0.871E-04 12702.2965
33 -154.380595 0.496E-03 0.503752 0.314E-02 0.012382 0.851E-04 12897.5759
34 -154.380441 0.512E-03 0.502833 0.321E-02 0.012355 0.885E-04 13117.8733
35 -154.380319 0.512E-03 0.502193 0.318E-02 0.012332 0.890E-04 13375.9411
36 -154.380362 0.500E-03 0.502441 0.310E-02 0.012338 0.867E-04 13500.6266
37 -154.380236 0.502E-03 0.501592 0.314E-02 0.012320 0.864E-04 13581.7951
38 -154.380306 0.494E-03 0.502062 0.309E-02 0.012330 0.847E-04 13778.6102
39 -154.380188 0.493E-03 0.501287 0.310E-02 0.012312 0.839E-04 13831.1657
40 -154.380165 0.481E-03 0.501103 0.303E-02 0.012308 0.819E-04 13958.7069
41 -154.380165 0.469E-03 0.501342 0.296E-02 0.012303 0.800E-04 14256.3828
42 -154.380248 0.453E-03 0.501850 0.288E-02 0.012316 0.768E-04 14490.2324
43 -154.380394 0.466E-03 0.502722 0.295E-02 0.012341 0.789E-04 14809.8255
44 -154.380370 0.456E-03 0.502638 0.288E-02 0.012334 0.774E-04 14910.0312
45 -154.380375 0.445E-03 0.502956 0.283E-02 0.012330 0.757E-04 15107.7245
47 -154.380374 0.423E-03 0.502900 0.270E-02 0.012332 0.716E-04 16036.5476
52 -154.380362 0.397E-03 0.502567 0.257E-02 0.012336 0.667E-04 16278.5133
54 -154.380311 0.383E-03 0.502273 0.247E-02 0.012327 0.647E-04 16330.9292
55 -154.380294 0.376E-03 0.502211 0.243E-02 0.012323 0.636E-04 16410.1284
56 -154.380362 0.376E-03 0.502580 0.241E-02 0.012335 0.637E-04 16522.3529
58 -154.380452 0.368E-03 0.503040 0.235E-02 0.012353 0.624E-04 16688.2284
59 -154.380399 0.365E-03 0.502854 0.232E-02 0.012341 0.624E-04 17339.7140
64 -154.380513 0.350E-03 0.503452 0.222E-02 0.012362 0.600E-04 17378.0995
65 -154.380437 0.351E-03 0.503022 0.221E-02 0.012350 0.605E-04 17418.1160
67 -154.380444 0.341E-03 0.503079 0.215E-02 0.012350 0.586E-04 17499.3623
68 -154.380461 0.336E-03 0.503294 0.213E-02 0.012350 0.578E-04 17647.9357
69 -154.380468 0.331E-03 0.503345 0.210E-02 0.012351 0.569E-04 17862.2217
71 -154.380592 0.330E-03 0.504129 0.207E-02 0.012370 0.569E-04 17987.5823
73 -154.380585 0.321E-03 0.504128 0.202E-02 0.012368 0.554E-04 18134.8839
74 -154.380595 0.317E-03 0.504202 0.199E-02 0.012370 0.547E-04 18959.0585
80 -154.380693 0.307E-03 0.504760 0.194E-02 0.012387 0.526E-04 19016.2181
81 -154.380672 0.304E-03 0.504675 0.192E-02 0.012383 0.521E-04 19071.5520
82 -154.380628 0.303E-03 0.504469 0.191E-02 0.012374 0.521E-04 19272.8012
83 -154.380680 0.304E-03 0.504834 0.192E-02 0.012382 0.521E-04 19296.6851
84 -154.380672 0.301E-03 0.504725 0.190E-02 0.012382 0.514E-04 19435.1557
85 -154.380764 0.311E-03 0.505226 0.194E-02 0.012398 0.535E-04 19976.7246
89 -154.380834 0.307E-03 0.505742 0.191E-02 0.012408 0.527E-04 20528.6871
97 -154.380729 0.289E-03 0.505091 0.180E-02 0.012391 0.500E-04 20666.6628
100 -154.380683 0.283E-03 0.504725 0.177E-02 0.012385 0.487E-04 20745.8265
103 -154.380613 0.280E-03 0.504371 0.174E-02 0.012371 0.484E-04 20957.6426
104 -154.380644 0.279E-03 0.504598 0.174E-02 0.012376 0.481E-04 21131.9466
105 -154.380618 0.277E-03 0.504415 0.173E-02 0.012371 0.478E-04 21153.6495
106 -154.380622 0.275E-03 0.504497 0.171E-02 0.012371 0.474E-04 21192.9081
107 -154.380580 0.275E-03 0.504231 0.172E-02 0.012365 0.474E-04 21241.9576
109 -154.380571 0.272E-03 0.504153 0.170E-02 0.012364 0.467E-04 21787.5144
114 -154.380630 0.263E-03 0.504573 0.165E-02 0.012372 0.451E-04 21854.1529
115 -154.380658 0.262E-03 0.504713 0.164E-02 0.012377 0.450E-04 22773.5630
126 -154.380722 0.254E-03 0.505184 0.158E-02 0.012387 0.436E-04 22880.5517
128 -154.380791 0.255E-03 0.505523 0.158E-02 0.012400 0.439E-04 22969.4576
129 -154.380776 0.253E-03 0.505394 0.157E-02 0.012398 0.436E-04 23065.6091
131 -154.380803 0.249E-03 0.505636 0.155E-02 0.012401 0.429E-04 23174.1268
132 -154.380791 0.248E-03 0.505570 0.154E-02 0.012399 0.426E-04 23268.7322
133 -154.380783 0.246E-03 0.505483 0.153E-02 0.012398 0.423E-04 23714.3380
135 -154.380748 0.244E-03 0.505283 0.152E-02 0.012392 0.420E-04 24471.2195
142 -154.380759 0.231E-03 0.505263 0.143E-02 0.012396 0.400E-04 24481.0629
144 -154.380717 0.230E-03 0.504965 0.143E-02 0.012390 0.396E-04 24817.1571
153 -154.380768 0.220E-03 0.505371 0.138E-02 0.012397 0.377E-04 24826.4406
154 -154.380758 0.219E-03 0.505306 0.137E-02 0.012395 0.375E-04 25024.7945
156 -154.380809 0.221E-03 0.505639 0.139E-02 0.012403 0.378E-04 25132.3743
157 -154.380813 0.220E-03 0.505666 0.138E-02 0.012404 0.376E-04 25233.5897
159 -154.380805 0.219E-03 0.505630 0.137E-02 0.012402 0.374E-04 25325.3618
160 -154.380821 0.218E-03 0.505759 0.137E-02 0.012404 0.372E-04 25389.2643
161 -154.380877 0.224E-03 0.506064 0.139E-02 0.012414 0.384E-04 25435.2784
162 -154.380902 0.224E-03 0.506207 0.139E-02 0.012419 0.384E-04 25514.8410
163 -154.380922 0.223E-03 0.506304 0.139E-02 0.012422 0.383E-04 25669.4364
165 -154.380880 0.223E-03 0.506045 0.138E-02 0.012416 0.382E-04 25718.3466
166 -154.380902 0.222E-03 0.506181 0.138E-02 0.012419 0.382E-04 26607.4522
174 -154.380856 0.215E-03 0.505885 0.134E-02 0.012412 0.370E-04 27383.3404
175 -154.380873 0.215E-03 0.505981 0.133E-02 0.012415 0.369E-04 27527.8555
182 -154.380834 0.209E-03 0.505638 0.130E-02 0.012411 0.360E-04 27682.4244
187 -154.380877 0.205E-03 0.505942 0.128E-02 0.012416 0.352E-04 28223.4266
198 -154.380852 0.196E-03 0.505754 0.122E-02 0.012413 0.339E-04 28509.3251
210 -154.380835 0.185E-03 0.505621 0.116E-02 0.012411 0.317E-04 28972.9719
220 -154.380896 0.178E-03 0.506009 0.112E-02 0.012420 0.305E-04 29073.7769
221 -154.380904 0.177E-03 0.506050 0.111E-02 0.012422 0.304E-04 29119.5149
224 -154.380935 0.176E-03 0.506217 0.110E-02 0.012427 0.302E-04 29188.2286
227 -154.380900 0.175E-03 0.505982 0.110E-02 0.012422 0.300E-04 29324.0482
228 -154.380894 0.174E-03 0.505944 0.109E-02 0.012421 0.299E-04 29565.9417
231 -154.380898 0.174E-03 0.505986 0.109E-02 0.012422 0.299E-04 29624.4965
232 -154.380891 0.174E-03 0.505954 0.108E-02 0.012420 0.298E-04 29731.4668
234 -154.380887 0.172E-03 0.505941 0.108E-02 0.012419 0.296E-04 29826.9361
236 -154.380875 0.171E-03 0.505855 0.107E-02 0.012417 0.295E-04 30668.0607
253 -154.380852 0.163E-03 0.505799 0.102E-02 0.012412 0.281E-04 31165.9621
266 -154.380851 0.158E-03 0.505735 0.982E-03 0.012413 0.273E-04 31631.6937
269 -154.380865 0.158E-03 0.505819 0.984E-03 0.012415 0.273E-04 32038.5111
284 -154.380805 0.153E-03 0.505426 0.954E-03 0.012406 0.262E-04 32128.1165
285 -154.380803 0.152E-03 0.505407 0.951E-03 0.012406 0.261E-04 32153.8144
287 -154.380787 0.152E-03 0.505315 0.947E-03 0.012403 0.260E-04 32165.0252
288 -154.380802 0.152E-03 0.505408 0.948E-03 0.012406 0.261E-04 32173.9922
289 -154.380791 0.152E-03 0.505334 0.947E-03 0.012404 0.261E-04 32316.2465
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 79.932865 GB ] [ VIRT MEM : 90.161427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 247088.350792 s ] [ CPU TIME: 6486760.513586 s ] <<<<< ..
* Number of generators 10146373
* Number of comb teeth 100
.. >>>>> [ RES MEM : 80.008617 GB ] [ VIRT MEM : 90.237114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 247088.849572 s ] [ CPU TIME: 6486760.963074 s ] <<<<< ..
* Number of selectors 10146373
* pt2_n_tasks_max 384
* Number of tasks 10537855
* Number of fragmented tasks 12624
* Number of threads for PT2 20
* Memory (Gb) 86.36612049382180
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.375108 0.269E-02 0.499265 0.189E-01 0.012360 0.399E-03 4258.8103
5 -154.374763 0.141E-02 0.496662 0.101E-01 0.012320 0.208E-03 4725.2053
6 -154.374713 0.118E-02 0.495900 0.838E-02 0.012329 0.177E-03 5307.5490
7 -154.374479 0.100E-02 0.494598 0.704E-02 0.012286 0.153E-03 5677.7607
8 -154.374729 0.901E-03 0.497306 0.668E-02 0.012305 0.133E-03 6297.0771
9 -154.374155 0.100E-02 0.494041 0.683E-02 0.012201 0.161E-03 6749.4068
10 -154.373915 0.916E-03 0.492515 0.624E-02 0.012159 0.148E-03 6820.2854
11 -154.373629 0.893E-03 0.490699 0.597E-02 0.012113 0.146E-03 7509.2910
12 -154.374097 0.933E-03 0.493438 0.604E-02 0.012194 0.156E-03 7609.5093
13 -154.373868 0.896E-03 0.492393 0.571E-02 0.012147 0.152E-03 7677.0116
14 -154.373952 0.828E-03 0.493089 0.530E-02 0.012156 0.140E-03 8038.5389
15 -154.374046 0.776E-03 0.493109 0.493E-02 0.012186 0.133E-03 8748.1037
18 -154.374419 0.702E-03 0.495838 0.456E-02 0.012237 0.118E-03 8976.7782
19 -154.374465 0.657E-03 0.496348 0.428E-02 0.012241 0.111E-03 9225.4431
20 -154.374502 0.624E-03 0.496690 0.407E-02 0.012246 0.105E-03 9752.5874
22 -154.374561 0.581E-03 0.497276 0.377E-02 0.012252 0.982E-04 10031.4216
23 -154.374603 0.557E-03 0.497594 0.361E-02 0.012257 0.940E-04 10101.2104
24 -154.374642 0.534E-03 0.497836 0.347E-02 0.012263 0.902E-04 10351.6288
25 -154.374699 0.513E-03 0.498171 0.332E-02 0.012273 0.869E-04 10746.9818
26 -154.374811 0.505E-03 0.498878 0.327E-02 0.012292 0.856E-04 11114.9844
28 -154.375026 0.559E-03 0.500443 0.368E-02 0.012320 0.907E-04 11347.3735
29 -154.375005 0.539E-03 0.500365 0.355E-02 0.012314 0.877E-04 11687.6280
30 -154.375076 0.526E-03 0.501019 0.349E-02 0.012320 0.849E-04 12094.3064
31 -154.374937 0.531E-03 0.500102 0.351E-02 0.012299 0.860E-04 12226.9189
32 -154.374935 0.514E-03 0.499966 0.340E-02 0.012301 0.833E-04 12513.0295
33 -154.374927 0.498E-03 0.500033 0.330E-02 0.012296 0.808E-04 12672.3013
34 -154.374774 0.501E-03 0.499106 0.332E-02 0.012271 0.804E-04 12989.1367
35 -154.374867 0.495E-03 0.499632 0.327E-02 0.012288 0.797E-04 13275.8158
36 -154.374827 0.483E-03 0.499459 0.318E-02 0.012282 0.777E-04 13401.5713
37 -154.374756 0.487E-03 0.498838 0.323E-02 0.012273 0.780E-04 13502.3071
38 -154.374732 0.475E-03 0.498676 0.314E-02 0.012268 0.761E-04 13597.9960
39 -154.374770 0.464E-03 0.498774 0.306E-02 0.012276 0.745E-04 13674.2133
40 -154.374899 0.470E-03 0.499538 0.308E-02 0.012298 0.761E-04 13833.5344
41 -154.375007 0.471E-03 0.500186 0.308E-02 0.012316 0.764E-04 14171.5470
42 -154.374911 0.466E-03 0.499820 0.301E-02 0.012294 0.762E-04 14446.9136
43 -154.374894 0.459E-03 0.499644 0.297E-02 0.012293 0.750E-04 14711.3336
44 -154.374882 0.449E-03 0.499615 0.290E-02 0.012291 0.733E-04 14739.4032
45 -154.374875 0.439E-03 0.499480 0.284E-02 0.012290 0.717E-04 14973.7824
46 -154.374871 0.429E-03 0.499393 0.278E-02 0.012291 0.701E-04 15011.6526
47 -154.374915 0.425E-03 0.499723 0.273E-02 0.012296 0.695E-04 15209.4297
48 -154.374960 0.418E-03 0.500069 0.270E-02 0.012302 0.683E-04 15511.2770
50 -154.374903 0.414E-03 0.499750 0.267E-02 0.012292 0.678E-04 15646.8373
51 -154.374944 0.408E-03 0.499990 0.263E-02 0.012299 0.668E-04 15793.0150
52 -154.374890 0.404E-03 0.499627 0.260E-02 0.012291 0.660E-04 16103.3170
54 -154.374951 0.390E-03 0.499891 0.252E-02 0.012303 0.638E-04 16225.5663
55 -154.374877 0.390E-03 0.499449 0.251E-02 0.012290 0.638E-04 16345.7041
56 -154.374909 0.384E-03 0.499519 0.247E-02 0.012298 0.631E-04 16386.8964
58 -154.374785 0.378E-03 0.498796 0.240E-02 0.012276 0.625E-04 16662.4103
60 -154.374780 0.373E-03 0.498737 0.237E-02 0.012275 0.618E-04 16762.9425
61 -154.374774 0.367E-03 0.498711 0.233E-02 0.012275 0.607E-04 16861.1136
62 -154.374790 0.361E-03 0.498787 0.229E-02 0.012277 0.598E-04 16988.1524
63 -154.374758 0.357E-03 0.498634 0.226E-02 0.012271 0.592E-04 17132.7822
64 -154.374812 0.356E-03 0.498917 0.224E-02 0.012281 0.591E-04 17216.6826
65 -154.374855 0.353E-03 0.499278 0.224E-02 0.012286 0.584E-04 17238.7924
67 -154.375014 0.362E-03 0.500234 0.230E-02 0.012313 0.598E-04 17399.6124
68 -154.375018 0.357E-03 0.500208 0.227E-02 0.012315 0.590E-04 17445.9816
69 -154.374929 0.363E-03 0.499597 0.232E-02 0.012301 0.597E-04 17603.1261
70 -154.374914 0.358E-03 0.499588 0.228E-02 0.012297 0.590E-04 17671.9251
71 -154.374953 0.355E-03 0.499790 0.226E-02 0.012304 0.586E-04 18272.3836
77 -154.374945 0.331E-03 0.499845 0.211E-02 0.012301 0.548E-04 18374.4039
78 -154.374927 0.327E-03 0.499602 0.210E-02 0.012300 0.541E-04 18573.2375
79 -154.374910 0.323E-03 0.499597 0.207E-02 0.012296 0.535E-04 18636.1495
80 -154.374925 0.320E-03 0.499729 0.205E-02 0.012297 0.529E-04 19619.5576
84 -154.374897 0.309E-03 0.499452 0.198E-02 0.012295 0.512E-04 19835.8874
89 -154.374944 0.294E-03 0.499788 0.189E-02 0.012302 0.487E-04 19869.9341
92 -154.374982 0.286E-03 0.500088 0.184E-02 0.012307 0.472E-04 19873.4373
93 -154.374978 0.283E-03 0.500032 0.182E-02 0.012307 0.467E-04 19936.1682
94 -154.375022 0.283E-03 0.500269 0.182E-02 0.012315 0.470E-04 19939.9502
95 -154.375059 0.282E-03 0.500505 0.181E-02 0.012321 0.468E-04 20475.3862
100 -154.375030 0.270E-03 0.500479 0.173E-02 0.012312 0.447E-04 21246.5887
111 -154.375227 0.263E-03 0.501885 0.167E-02 0.012341 0.436E-04 22275.3942
124 -154.375237 0.247E-03 0.501941 0.161E-02 0.012342 0.403E-04 22453.6628
125 -154.375221 0.245E-03 0.501842 0.160E-02 0.012339 0.400E-04 22582.3904
127 -154.375249 0.242E-03 0.502061 0.158E-02 0.012343 0.395E-04 22639.4612
128 -154.375241 0.240E-03 0.502029 0.157E-02 0.012341 0.392E-04 22755.4834
129 -154.375230 0.238E-03 0.501956 0.156E-02 0.012340 0.388E-04 22774.2755
131 -154.375221 0.235E-03 0.501883 0.154E-02 0.012338 0.382E-04 23428.1002
135 -154.375228 0.228E-03 0.501925 0.149E-02 0.012339 0.371E-04 23676.2691
142 -154.375309 0.230E-03 0.502553 0.150E-02 0.012349 0.373E-04 23752.5108
143 -154.375336 0.230E-03 0.502713 0.150E-02 0.012354 0.373E-04 23883.8567
144 -154.375326 0.229E-03 0.502680 0.149E-02 0.012351 0.373E-04 23932.0536
146 -154.375314 0.227E-03 0.502631 0.148E-02 0.012349 0.370E-04 24004.1183
147 -154.375292 0.227E-03 0.502480 0.147E-02 0.012346 0.369E-04 24061.3425
148 -154.375280 0.226E-03 0.502414 0.147E-02 0.012344 0.367E-04 24183.6971
149 -154.375278 0.224E-03 0.502438 0.146E-02 0.012342 0.365E-04 24247.8174
150 -154.375252 0.224E-03 0.502262 0.146E-02 0.012339 0.365E-04 24281.8627
151 -154.375270 0.222E-03 0.502396 0.145E-02 0.012341 0.362E-04 24286.2146
152 -154.375262 0.221E-03 0.502333 0.144E-02 0.012340 0.360E-04 24450.1899
153 -154.375272 0.220E-03 0.502392 0.143E-02 0.012342 0.358E-04 24638.1199
154 -154.375304 0.221E-03 0.502631 0.144E-02 0.012346 0.358E-04 24657.5558
155 -154.375283 0.220E-03 0.502524 0.143E-02 0.012342 0.358E-04 24763.7187
156 -154.375281 0.219E-03 0.502502 0.143E-02 0.012342 0.356E-04 24844.0624
157 -154.375330 0.223E-03 0.502812 0.145E-02 0.012350 0.362E-04 24896.9218
158 -154.375339 0.221E-03 0.502853 0.144E-02 0.012352 0.360E-04 24991.5837
159 -154.375302 0.221E-03 0.502589 0.144E-02 0.012346 0.360E-04 25071.2167
160 -154.375289 0.220E-03 0.502531 0.143E-02 0.012344 0.358E-04 25172.1160
162 -154.375270 0.218E-03 0.502373 0.142E-02 0.012342 0.354E-04 25215.6995
163 -154.375269 0.216E-03 0.502359 0.141E-02 0.012342 0.352E-04 26351.5322
171 -154.375278 0.210E-03 0.502475 0.137E-02 0.012342 0.342E-04 26382.0569
172 -154.375278 0.209E-03 0.502488 0.136E-02 0.012342 0.340E-04 27121.7765
176 -154.375233 0.207E-03 0.502209 0.135E-02 0.012334 0.335E-04 27356.6087
194 -154.375107 0.194E-03 0.501538 0.126E-02 0.012311 0.315E-04 27419.6208
195 -154.375119 0.193E-03 0.501612 0.126E-02 0.012313 0.314E-04 27486.0725
197 -154.375184 0.190E-03 0.502069 0.125E-02 0.012323 0.309E-04 27601.7026
198 -154.375191 0.190E-03 0.502118 0.124E-02 0.012324 0.308E-04 27751.1285
201 -154.375226 0.189E-03 0.502354 0.124E-02 0.012329 0.305E-04 27825.1033
204 -154.375196 0.187E-03 0.502149 0.123E-02 0.012324 0.303E-04 27861.2750
205 -154.375185 0.187E-03 0.502113 0.123E-02 0.012322 0.302E-04 27929.8718
207 -154.375161 0.186E-03 0.501918 0.122E-02 0.012319 0.300E-04 28559.0130
215 -154.375180 0.184E-03 0.501940 0.120E-02 0.012324 0.300E-04 28760.0640
224 -154.375193 0.179E-03 0.502033 0.116E-02 0.012327 0.293E-04 28978.8302
227 -154.375167 0.178E-03 0.501869 0.115E-02 0.012322 0.292E-04 29067.4285
228 -154.375166 0.177E-03 0.501855 0.115E-02 0.012322 0.290E-04 29495.1866
236 -154.375151 0.173E-03 0.501813 0.112E-02 0.012319 0.284E-04 29581.8981
237 -154.375149 0.172E-03 0.501805 0.112E-02 0.012318 0.283E-04 29627.1544
240 -154.375173 0.171E-03 0.501898 0.110E-02 0.012323 0.281E-04 29901.5112
247 -154.375139 0.168E-03 0.501659 0.108E-02 0.012318 0.277E-04 29920.5326
248 -154.375145 0.167E-03 0.501710 0.108E-02 0.012319 0.276E-04 30050.1624
250 -154.375132 0.167E-03 0.501618 0.108E-02 0.012317 0.276E-04 30093.5765
251 -154.375128 0.167E-03 0.501590 0.108E-02 0.012317 0.275E-04 30140.3502
253 -154.375149 0.166E-03 0.501732 0.107E-02 0.012320 0.275E-04 31011.2241
261 -154.375111 0.162E-03 0.501504 0.105E-02 0.012313 0.268E-04 31527.6931
264 -154.375090 0.161E-03 0.501406 0.104E-02 0.012309 0.266E-04 31555.2328
265 -154.375081 0.161E-03 0.501356 0.104E-02 0.012308 0.266E-04 31821.6469
271 -154.375130 0.159E-03 0.501539 0.102E-02 0.012318 0.264E-04 32234.0919
286 -154.375193 0.154E-03 0.501923 0.987E-03 0.012329 0.258E-04 32732.2129
298 -154.375138 0.149E-03 0.501524 0.954E-03 0.012321 0.250E-04 33367.5377
299 -154.375145 0.149E-03 0.501576 0.952E-03 0.012322 0.249E-04 33391.7709
300 -154.375141 0.149E-03 0.501557 0.949E-03 0.012321 0.248E-04 33617.7380
307 -154.375117 0.146E-03 0.501441 0.931E-03 0.012316 0.244E-04 33804.5283
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.240230435193259E-002 2.656442856428620E-005
2.656442856428620E-005 1.231386582606857E-002
-------
.. >>>>> [ RES MEM : 77.689518 GB ] [ VIRT MEM : 85.368015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281032.560636 s ] [ CPU TIME: 7167701.256865 s ] <<<<< ..
* Number of generators 10858830
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.015154 1.000000
.. >>>>> [ RES MEM : 77.644978 GB ] [ VIRT MEM : 85.301056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281033.070806 s ] [ CPU TIME: 7167701.728356 s ] <<<<< ..
* Number of selectors 10858830
* pt2_n_tasks_max 384
Using 1/c_max^2 weight in selection
# Total weight 1.015154 1.000000
* Correlation ratio 0.8977847898704692
Summary at N_det = 12184186
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.30416320 -154.29904810
# Excit. (au) 0.00000000 0.00511511
# Excit. (eV) 0.00000000 0.13918925
# PT2 -0.07661694 0.00014959 -0.07606511 0.00014098
# rPT2 -0.07567836 0.00014775 -0.07513985 0.00013927
#
# E+PT2 -154.38078015 0.00014959 -154.37511321 0.00014098
# E+rPT2 -154.37984156 0.00014775 -154.37418794 0.00013927
# Excit. (au) 0.00000000 0.00021155 0.00566694 0.00020555
# Excit. (eV) 0.00000000 0.00575649 0.15420534 0.00559335
# ============ ============================= =============================
N_det = 12184186
N_states = 2
N_cfg = 492765
* State 1
< S^2 > = 4.013636945613023E-011
E = -154.304163203721
Variance = 0.505240929971572 +/- 9.314261635161802E-004
PT norm = 0.111365633621565 +/- 1.156229691682393E-004
PT2 = -7.661694262438890E-002 +/- 1.495863426967611E-004
rPT2 = -7.567835661282259E-002 +/- 1.477538544250110E-004
E+PT2 = -154.380780146345 +/- 1.495863426967611E-004
E+rPT2 = -154.379841560334 +/- 1.477538544250110E-004
* State 2
< S^2 > = 1.99999997405982
E = -154.299048095114
Variance = 0.501490806299810 +/- 9.023206650648632E-004
PT norm = 0.110967859428163 +/- 1.061779823353584E-004
PT2 = -7.606511151481116E-002 +/- 1.409802447929235E-004
rPT2 = -7.513984949000030E-002 +/- 1.392653499593042E-004
E+PT2 = -154.375113206629 +/- 1.409802447929235E-004
E+rPT2 = -154.374187944604 +/- 1.392653499593042E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.115108606389640E-003 0.139189249151837
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.666939715961938E-003 0.154205344353422
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.653615729215633E-003 0.153842780065224
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.287276822505
Vee = 149.277386850210
Vecp = 0.000000000000000E+000
T = 154.255907161530
State 2
---------
Vnn = 99.4498196070447
Ven = -557.187452494563
Vee = 149.228264213996
Vecp = 0.000000000000000E+000
T = 154.210320578408
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0861 -154.39471985
-0.0987 -154.39062089
-0.1139 -154.38862460
-0.1345 -154.38471999
-0.1636 -154.38229328
-0.2068 -154.38082267
-0.2642 -154.38075317
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0859 -154.38522014 0.00949970 0.25850020
-0.0984 -154.38320350 0.00741739 0.20183750
-0.1134 -154.38204992 0.00657467 0.17890608
-0.1335 -154.37883871 0.00588128 0.16003790
-0.1615 -154.37694540 0.00534788 0.14552322
-0.2039 -154.37541945 0.00540322 0.14702917
-0.2606 -154.37542051 0.00533266 0.14510905
=========== =================== =================== ===================
* Number of unique alpha determinants 1977649
* Number of unique beta determinants 1977649
* Saved determinants 28887958
.. >>>>> [ RES MEM : 89.124210 GB ] [ VIRT MEM : 95.717136 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 285799.105506 s ] [ CPU TIME: 7186100.899908 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 16
* Number of determinants 28887958
* Number of threads for diagonalization 72
* Memory(Gb) 76.17758584767580
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
0 -154.2841558495 0.313909 0.830E-02 -154.2714676451 1.714416 0.191E-01
1 -154.3129437510 0.104612 0.578E-03 -154.3059765260 1.902422 0.108E-02
2 -154.3151094493 0.003277 0.891E-04 -154.3097855677 1.997108 0.130E-03
3 -154.3154135456 0.000086 0.135E-04 -154.3102247643 1.999968 0.177E-04
1 -154.3154524484 0.000014 0.360E-05 -154.3102768438 2.000002 0.478E-05
2 -154.3154641376 0.000002 0.619E-06 -154.3102920635 2.000000 0.859E-06
3 -154.3154661591 0.000000 0.132E-06 -154.3102946545 2.000000 0.201E-06
1 -154.3154665003 0.000000 0.444E-07 -154.3102951197 2.000000 0.642E-07
2 -154.3154666612 0.000000 0.137E-07 -154.3102953387 2.000000 0.181E-07
3 -154.3154667072 0.000000 0.346E-08 -154.3102953962 2.000001 0.458E-08
1 -154.3154667168 0.000000 0.104E-08 -154.3102954088 2.000001 0.135E-08
2 -154.3154667203 0.000000 0.321E-09 -154.3102954133 2.000001 0.400E-09
3 -154.3154667214 0.000000 0.118E-09 -154.3102954146 2.000001 0.161E-09
1 -154.3154667217 0.000000 0.398E-10 -154.3102954150 2.000001 0.512E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 135.535839 GB ] [ VIRT MEM : 142.236195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343990.190066 s ] [ CPU TIME: 7267029.882347 s ] <<<<< ..
.. >>>>> [ RES MEM : 88.830627 GB ] [ VIRT MEM : 95.530121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343996.363639 s ] [ CPU TIME: 7267035.995615 s ] <<<<< ..
* Energy of state 1 -154.3154667217393
* S^2 of state 1 0.8301297157705311E-09
* Energy of state 2 -154.3102954149700
* S^2 of state 2 2.000000599757244
* Saved determinants 28887958
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 88.824833 GB ] [ VIRT MEM : 95.530121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 344690.639425 s ] [ CPU TIME: 7275255.473457 s ] <<<<< ..
* Number of generators 23959841
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.015490 1.000000
.. >>>>> [ RES MEM : 90.547108 GB ] [ VIRT MEM : 97.277191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 344706.293237 s ] [ CPU TIME: 7275665.018146 s ] <<<<< ..
* Number of selectors 23959841
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.3154667217393
* PT2 Energy denominator -154.3102954149700
.. >>>>> [ RES MEM : 108.136013 GB ] [ VIRT MEM : 115.279652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 344737.519044 s ] [ CPU TIME: 7276513.944871 s ] <<<<< ..
* Number of generators 22588932
* Number of comb teeth 100
.. >>>>> [ RES MEM : 108.136047 GB ] [ VIRT MEM : 115.279652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 344738.602431 s ] [ CPU TIME: 7276515.025504 s ] <<<<< ..
* Number of selectors 22588932
* pt2_n_tasks_max 384
* Number of tasks 23044113
* Number of fragmented tasks 14642
* Number of threads for PT2 10
* Memory (Gb) 59.30299255117774
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.381465 0.355E-02 0.445292 0.225E-01 0.010434 0.572E-03 8571.7005
4 -154.381217 0.240E-02 0.443537 0.152E-01 0.010392 0.384E-03 9956.8111
5 -154.381315 0.187E-02 0.445606 0.121E-01 0.010377 0.303E-03 12395.7343
6 -154.380390 0.180E-02 0.440107 0.113E-01 0.010216 0.297E-03 13061.5949
7 -154.381144 0.170E-02 0.444310 0.104E-01 0.010352 0.286E-03 14102.1952
8 -154.382462 0.201E-02 0.452505 0.125E-01 0.010570 0.336E-03 15415.8056
9 -154.382371 0.176E-02 0.453718 0.110E-01 0.010517 0.299E-03 16733.9340
10 -154.382430 0.156E-02 0.454884 0.979E-02 0.010507 0.265E-03 17101.3049
11 -154.382368 0.140E-02 0.454250 0.881E-02 0.010503 0.239E-03 17376.8316
12 -154.382214 0.130E-02 0.453318 0.815E-02 0.010474 0.221E-03 18344.2585
13 -154.381998 0.119E-02 0.452670 0.739E-02 0.010421 0.206E-03 18701.6647
14 -154.382062 0.110E-02 0.453020 0.684E-02 0.010433 0.190E-03 19766.8287
15 -154.381712 0.108E-02 0.450586 0.683E-02 0.010379 0.185E-03 20553.8982
16 -154.381785 0.100E-02 0.451934 0.645E-02 0.010372 0.171E-03 20683.9900
17 -154.381655 0.950E-03 0.450980 0.613E-02 0.010352 0.162E-03 21246.9530
18 -154.381536 0.903E-03 0.450048 0.585E-02 0.010337 0.153E-03 22006.9851
19 -154.381741 0.890E-03 0.451327 0.578E-02 0.010371 0.150E-03 22874.3851
20 -154.381452 0.893E-03 0.449632 0.574E-02 0.010322 0.150E-03 23954.3689
21 -154.381185 0.891E-03 0.447989 0.571E-02 0.010277 0.150E-03 23995.6771
22 -154.381560 0.918E-03 0.450343 0.587E-02 0.010343 0.155E-03 24579.6807
23 -154.381668 0.884E-03 0.451160 0.567E-02 0.010358 0.149E-03 25186.3462
24 -154.381768 0.852E-03 0.451686 0.545E-02 0.010378 0.144E-03 25832.3640
25 -154.381716 0.818E-03 0.451362 0.521E-02 0.010370 0.139E-03 26103.5998
26 -154.381517 0.811E-03 0.450088 0.516E-02 0.010337 0.137E-03 26184.7128
27 -154.381559 0.781E-03 0.450246 0.497E-02 0.010346 0.132E-03 27129.1956
28 -154.381622 0.760E-03 0.450908 0.484E-02 0.010351 0.129E-03 28007.1058
29 -154.381417 0.762E-03 0.449424 0.490E-02 0.010322 0.128E-03 29171.0786
30 -154.381547 0.747E-03 0.450226 0.480E-02 0.010342 0.125E-03 29989.5593
31 -154.381469 0.727E-03 0.449867 0.466E-02 0.010328 0.122E-03 30038.8436
32 -154.381418 0.701E-03 0.449438 0.450E-02 0.010323 0.117E-03 30919.8580
33 -154.381462 0.681E-03 0.449966 0.440E-02 0.010325 0.113E-03 31247.1711
34 -154.381524 0.664E-03 0.450349 0.428E-02 0.010336 0.111E-03 32728.9612
36 -154.381451 0.654E-03 0.449824 0.423E-02 0.010326 0.109E-03 32995.1964
37 -154.381419 0.637E-03 0.449622 0.411E-02 0.010320 0.106E-03 33342.9167
38 -154.381270 0.638E-03 0.448617 0.413E-02 0.010297 0.106E-03 33464.6588
39 -154.381259 0.621E-03 0.448621 0.402E-02 0.010293 0.103E-03 33842.2999
40 -154.381294 0.607E-03 0.448810 0.393E-02 0.010299 0.101E-03 34096.6233
41 -154.381278 0.592E-03 0.448591 0.384E-02 0.010299 0.983E-04 34901.9506
42 -154.381257 0.578E-03 0.448641 0.374E-02 0.010291 0.961E-04 35602.3707
43 -154.381274 0.565E-03 0.448804 0.366E-02 0.010292 0.939E-04 36328.2934
44 -154.381167 0.562E-03 0.448188 0.363E-02 0.010273 0.937E-04 36574.9467
45 -154.381209 0.551E-03 0.448555 0.356E-02 0.010278 0.917E-04 36912.4949
46 -154.381231 0.538E-03 0.448676 0.348E-02 0.010283 0.894E-04 37008.6693
47 -154.381218 0.527E-03 0.448667 0.341E-02 0.010280 0.875E-04 37678.5458
48 -154.381208 0.516E-03 0.448468 0.334E-02 0.010281 0.857E-04 38133.9936
49 -154.381185 0.498E-03 0.448316 0.323E-02 0.010277 0.827E-04 38322.1223
50 -154.381130 0.491E-03 0.447979 0.318E-02 0.010268 0.815E-04 38859.1236
51 -154.381201 0.487E-03 0.448390 0.314E-02 0.010281 0.810E-04 39156.1227
52 -154.381165 0.480E-03 0.448344 0.310E-02 0.010271 0.801E-04 39614.8315
53 -154.381093 0.477E-03 0.447920 0.307E-02 0.010259 0.795E-04 40590.2086
56 -154.381290 0.503E-03 0.449033 0.320E-02 0.010294 0.841E-04 41584.1041
58 -154.381389 0.494E-03 0.449639 0.315E-02 0.010311 0.824E-04 41980.0575
60 -154.381364 0.480E-03 0.449418 0.305E-02 0.010308 0.800E-04 42718.1977
64 -154.381410 0.470E-03 0.449828 0.300E-02 0.010312 0.782E-04 42753.6557
67 -154.381421 0.453E-03 0.449792 0.288E-02 0.010317 0.753E-04 43028.2115
68 -154.381414 0.446E-03 0.449882 0.284E-02 0.010312 0.743E-04 43242.3803
69 -154.381455 0.442E-03 0.450302 0.283E-02 0.010316 0.733E-04 43851.5284
70 -154.381571 0.451E-03 0.451051 0.289E-02 0.010334 0.746E-04 43876.3629
71 -154.381553 0.447E-03 0.450951 0.286E-02 0.010331 0.742E-04 44721.2840
72 -154.381634 0.449E-03 0.451436 0.287E-02 0.010345 0.745E-04 45249.8695
76 -154.381719 0.436E-03 0.452157 0.280E-02 0.010355 0.721E-04 46675.8027
80 -154.381836 0.423E-03 0.452793 0.272E-02 0.010377 0.699E-04 46957.7627
82 -154.381814 0.413E-03 0.452628 0.266E-02 0.010374 0.684E-04 47431.6616
84 -154.381855 0.405E-03 0.452805 0.260E-02 0.010382 0.670E-04 47658.6222
85 -154.381838 0.400E-03 0.452772 0.257E-02 0.010378 0.663E-04 48017.6579
86 -154.381913 0.403E-03 0.453227 0.258E-02 0.010390 0.667E-04 48340.6084
87 -154.381928 0.400E-03 0.453335 0.256E-02 0.010391 0.662E-04 48803.8671
88 -154.381935 0.395E-03 0.453478 0.254E-02 0.010391 0.654E-04 48948.3420
89 -154.381935 0.391E-03 0.453502 0.251E-02 0.010390 0.647E-04 48985.5268
90 -154.381908 0.387E-03 0.453341 0.248E-02 0.010385 0.642E-04 50080.8860
93 -154.381876 0.378E-03 0.453011 0.243E-02 0.010383 0.626E-04 51194.2695
100 -154.381873 0.353E-03 0.453176 0.227E-02 0.010379 0.584E-04 51447.3782
101 -154.381869 0.350E-03 0.453156 0.225E-02 0.010378 0.578E-04 52371.8517
103 -154.381889 0.343E-03 0.453218 0.221E-02 0.010383 0.568E-04 52568.5036
105 -154.381912 0.338E-03 0.453433 0.218E-02 0.010385 0.557E-04 52702.9259
107 -154.381989 0.339E-03 0.453975 0.219E-02 0.010396 0.560E-04 54092.0505
114 -154.381917 0.321E-03 0.453454 0.208E-02 0.010387 0.529E-04 54199.1310
115 -154.381920 0.319E-03 0.453458 0.206E-02 0.010388 0.524E-04 54292.7494
116 -154.381895 0.317E-03 0.453267 0.205E-02 0.010384 0.521E-04 54294.3527
117 -154.381956 0.320E-03 0.453644 0.207E-02 0.010395 0.527E-04 54392.6976
118 -154.381934 0.318E-03 0.453487 0.205E-02 0.010392 0.523E-04 54677.8305
119 -154.381964 0.314E-03 0.453692 0.202E-02 0.010396 0.516E-04 54945.3770
120 -154.381944 0.312E-03 0.453554 0.201E-02 0.010393 0.513E-04 55212.5705
122 -154.381932 0.307E-03 0.453503 0.198E-02 0.010391 0.505E-04 55377.8729
123 -154.381945 0.305E-03 0.453638 0.197E-02 0.010392 0.501E-04 56127.8295
124 -154.381953 0.302E-03 0.453675 0.196E-02 0.010394 0.497E-04 56200.8980
125 -154.381933 0.301E-03 0.453533 0.195E-02 0.010390 0.494E-04 56560.0708
126 -154.381964 0.300E-03 0.453756 0.194E-02 0.010395 0.492E-04 56818.9367
127 -154.381976 0.298E-03 0.453808 0.193E-02 0.010397 0.489E-04 56839.1525
128 -154.381971 0.296E-03 0.453777 0.192E-02 0.010396 0.486E-04 57141.8079
129 -154.381936 0.296E-03 0.453553 0.192E-02 0.010391 0.485E-04 57363.6835
131 -154.381996 0.296E-03 0.453919 0.192E-02 0.010401 0.486E-04 57553.1091
132 -154.382010 0.294E-03 0.454012 0.190E-02 0.010403 0.482E-04 57581.9327
133 -154.381996 0.292E-03 0.453933 0.189E-02 0.010400 0.479E-04 57848.9196
134 -154.382058 0.297E-03 0.454290 0.191E-02 0.010411 0.489E-04 58117.5311
135 -154.382052 0.295E-03 0.454313 0.190E-02 0.010409 0.486E-04 58122.6374
136 -154.382096 0.293E-03 0.454626 0.189E-02 0.010415 0.482E-04 58352.3762
137 -154.382132 0.293E-03 0.454865 0.189E-02 0.010421 0.481E-04 58709.5909
138 -154.382131 0.291E-03 0.454869 0.188E-02 0.010420 0.478E-04 58986.1375
139 -154.382113 0.290E-03 0.454765 0.187E-02 0.010417 0.476E-04 59268.6448
142 -154.382170 0.285E-03 0.455112 0.184E-02 0.010428 0.468E-04 59475.6932
143 -154.382150 0.284E-03 0.454998 0.183E-02 0.010424 0.466E-04 60644.4816
148 -154.382110 0.275E-03 0.454728 0.178E-02 0.010417 0.451E-04 60682.4651
149 -154.382112 0.273E-03 0.454747 0.177E-02 0.010418 0.448E-04 61072.5576
151 -154.382081 0.271E-03 0.454594 0.175E-02 0.010411 0.445E-04 61156.3990
152 -154.382048 0.271E-03 0.454425 0.175E-02 0.010405 0.446E-04 61488.2455
153 -154.382023 0.271E-03 0.454258 0.175E-02 0.010402 0.445E-04 61948.9865
154 -154.382039 0.269E-03 0.454388 0.174E-02 0.010404 0.442E-04 62008.8273
155 -154.382046 0.268E-03 0.454396 0.173E-02 0.010405 0.440E-04 62649.7637
157 -154.382074 0.265E-03 0.454513 0.171E-02 0.010411 0.437E-04 62710.5424
158 -154.382073 0.264E-03 0.454494 0.170E-02 0.010411 0.434E-04 62881.1201
159 -154.382092 0.263E-03 0.454668 0.170E-02 0.010413 0.432E-04 63113.0207
160 -154.382058 0.264E-03 0.454465 0.171E-02 0.010407 0.433E-04 63241.6691
161 -154.382075 0.263E-03 0.454593 0.170E-02 0.010409 0.431E-04 63325.9888
162 -154.382064 0.262E-03 0.454499 0.169E-02 0.010408 0.429E-04 63478.3250
163 -154.382079 0.261E-03 0.454569 0.169E-02 0.010410 0.427E-04 64974.2456
170 -154.382156 0.260E-03 0.455066 0.169E-02 0.010422 0.426E-04 65088.0928
171 -154.382143 0.259E-03 0.454978 0.168E-02 0.010420 0.424E-04 65382.3806
172 -154.382135 0.258E-03 0.454942 0.167E-02 0.010419 0.421E-04 65560.4045
173 -154.382121 0.257E-03 0.454859 0.166E-02 0.010417 0.420E-04 65760.2806
174 -154.382117 0.255E-03 0.454826 0.165E-02 0.010416 0.416E-04 65870.6616
175 -154.382091 0.254E-03 0.454689 0.165E-02 0.010411 0.416E-04 66777.4902
179 -154.382128 0.251E-03 0.454929 0.162E-02 0.010417 0.412E-04 66817.6885
181 -154.382149 0.249E-03 0.455011 0.160E-02 0.010421 0.409E-04 67026.9130
182 -154.382167 0.248E-03 0.455122 0.160E-02 0.010425 0.408E-04 67186.3368
183 -154.382181 0.247E-03 0.455243 0.159E-02 0.010426 0.406E-04 67200.8385
184 -154.382188 0.246E-03 0.455236 0.158E-02 0.010428 0.405E-04 67373.1092
185 -154.382186 0.245E-03 0.455247 0.157E-02 0.010428 0.403E-04 67424.2823
186 -154.382180 0.243E-03 0.455188 0.157E-02 0.010427 0.401E-04 67641.8148
188 -154.382163 0.242E-03 0.455064 0.156E-02 0.010425 0.398E-04 67839.0444
189 -154.382162 0.241E-03 0.455042 0.155E-02 0.010425 0.396E-04 67964.8829
190 -154.382160 0.239E-03 0.455045 0.154E-02 0.010424 0.394E-04 68236.6164
191 -154.382159 0.238E-03 0.455054 0.153E-02 0.010424 0.392E-04 68342.2478
192 -154.382159 0.237E-03 0.455059 0.153E-02 0.010423 0.390E-04 68595.8958
193 -154.382161 0.236E-03 0.455056 0.152E-02 0.010424 0.388E-04 68802.0568
194 -154.382139 0.236E-03 0.454895 0.152E-02 0.010421 0.388E-04 68985.2011
195 -154.382102 0.238E-03 0.454653 0.153E-02 0.010415 0.390E-04 69185.3219
197 -154.382121 0.238E-03 0.454788 0.154E-02 0.010418 0.389E-04 69274.7275
198 -154.382131 0.237E-03 0.454840 0.153E-02 0.010419 0.387E-04 69478.0933
199 -154.382117 0.236E-03 0.454744 0.153E-02 0.010417 0.386E-04 69574.4310
201 -154.382086 0.232E-03 0.454515 0.150E-02 0.010413 0.380E-04 69789.8014
202 -154.382088 0.231E-03 0.454566 0.150E-02 0.010413 0.378E-04 69955.5738
203 -154.382114 0.231E-03 0.454699 0.149E-02 0.010417 0.379E-04 70229.4711
205 -154.382113 0.230E-03 0.454664 0.148E-02 0.010418 0.377E-04 70364.7011
206 -154.382103 0.229E-03 0.454588 0.148E-02 0.010417 0.376E-04 71871.8016
212 -154.382091 0.223E-03 0.454565 0.144E-02 0.010414 0.366E-04 72358.9135
214 -154.382071 0.222E-03 0.454471 0.143E-02 0.010410 0.364E-04 72588.1019
223 -154.382008 0.217E-03 0.454043 0.140E-02 0.010400 0.357E-04 72620.8902
224 -154.382015 0.216E-03 0.454088 0.139E-02 0.010401 0.355E-04 73036.8576
226 -154.382007 0.214E-03 0.454029 0.138E-02 0.010400 0.353E-04 73055.2041
227 -154.382012 0.213E-03 0.454043 0.137E-02 0.010401 0.351E-04 73222.6751
228 -154.382006 0.213E-03 0.454030 0.137E-02 0.010400 0.350E-04 73531.7512
229 -154.382012 0.212E-03 0.454055 0.136E-02 0.010401 0.348E-04 73601.4069
230 -154.382018 0.211E-03 0.454061 0.136E-02 0.010403 0.347E-04 73776.8370
231 -154.382027 0.210E-03 0.454100 0.135E-02 0.010405 0.346E-04 74047.7012
232 -154.382013 0.210E-03 0.454002 0.135E-02 0.010403 0.346E-04 74118.6304
234 -154.381979 0.209E-03 0.453769 0.135E-02 0.010398 0.344E-04 74498.6229
235 -154.381978 0.208E-03 0.453766 0.134E-02 0.010397 0.343E-04 74579.5370
236 -154.382000 0.211E-03 0.453917 0.135E-02 0.010401 0.347E-04 74646.6697
238 -154.381991 0.209E-03 0.453868 0.134E-02 0.010399 0.345E-04 74650.3077
239 -154.381997 0.209E-03 0.453896 0.134E-02 0.010400 0.343E-04 74963.1077
241 -154.381977 0.208E-03 0.453784 0.133E-02 0.010397 0.342E-04 75014.3168
242 -154.381966 0.207E-03 0.453710 0.133E-02 0.010395 0.341E-04 75226.3078
243 -154.381963 0.206E-03 0.453679 0.133E-02 0.010395 0.340E-04 75229.9361
244 -154.381951 0.206E-03 0.453611 0.132E-02 0.010393 0.339E-04 75555.5290
245 -154.381951 0.205E-03 0.453658 0.132E-02 0.010392 0.337E-04 75710.0386
247 -154.381936 0.202E-03 0.453550 0.130E-02 0.010390 0.332E-04 75819.5908
248 -154.381934 0.201E-03 0.453540 0.129E-02 0.010389 0.331E-04 75909.4270
250 -154.381954 0.200E-03 0.453720 0.129E-02 0.010392 0.329E-04 75965.3997
251 -154.381946 0.199E-03 0.453662 0.128E-02 0.010390 0.328E-04 76297.6293
252 -154.381941 0.199E-03 0.453640 0.128E-02 0.010389 0.327E-04 77886.2736
254 -154.381939 0.199E-03 0.453643 0.128E-02 0.010389 0.327E-04 78158.7474
264 -154.381956 0.193E-03 0.453724 0.124E-02 0.010392 0.318E-04 78242.6249
266 -154.381970 0.192E-03 0.453786 0.123E-02 0.010395 0.316E-04 78610.7039
268 -154.381979 0.192E-03 0.453836 0.123E-02 0.010397 0.316E-04 78909.7828
270 -154.381972 0.190E-03 0.453768 0.123E-02 0.010396 0.313E-04 78964.7227
271 -154.381990 0.191E-03 0.453871 0.123E-02 0.010399 0.314E-04 79031.7734
272 -154.382002 0.190E-03 0.453949 0.122E-02 0.010401 0.313E-04 79921.5423
279 -154.382011 0.186E-03 0.453991 0.120E-02 0.010403 0.308E-04 79932.6464
280 -154.382005 0.185E-03 0.453960 0.119E-02 0.010402 0.306E-04 80008.2526
281 -154.381991 0.185E-03 0.453875 0.119E-02 0.010400 0.305E-04 80225.2146
283 -154.382003 0.187E-03 0.453973 0.120E-02 0.010401 0.308E-04 81157.4239
286 -154.382005 0.186E-03 0.453980 0.119E-02 0.010402 0.306E-04 81800.9832
296 -154.381954 0.181E-03 0.453569 0.117E-02 0.010396 0.299E-04 81888.1618
297 -154.381968 0.181E-03 0.453641 0.117E-02 0.010398 0.299E-04 82044.6871
298 -154.381966 0.181E-03 0.453624 0.116E-02 0.010398 0.298E-04 82190.1517
299 -154.381977 0.180E-03 0.453682 0.116E-02 0.010400 0.297E-04 82399.0687
300 -154.381973 0.179E-03 0.453660 0.115E-02 0.010399 0.296E-04 83226.6526
308 -154.381929 0.177E-03 0.453339 0.114E-02 0.010393 0.291E-04 83401.9001
309 -154.381915 0.177E-03 0.453246 0.114E-02 0.010391 0.291E-04 83421.0620
310 -154.381923 0.176E-03 0.453279 0.113E-02 0.010392 0.290E-04 83550.9407
311 -154.381937 0.176E-03 0.453365 0.113E-02 0.010394 0.290E-04 83661.1067
312 -154.381938 0.176E-03 0.453389 0.113E-02 0.010394 0.289E-04 83852.6277
313 -154.381942 0.175E-03 0.453394 0.113E-02 0.010396 0.289E-04 84059.1316
314 -154.381948 0.175E-03 0.453434 0.112E-02 0.010396 0.288E-04 84098.9945
316 -154.381971 0.174E-03 0.453541 0.112E-02 0.010401 0.287E-04 84485.7188
317 -154.381981 0.173E-03 0.453610 0.111E-02 0.010402 0.286E-04 84544.8945
319 -154.381991 0.173E-03 0.453646 0.111E-02 0.010405 0.286E-04 84586.5260
320 -154.382000 0.172E-03 0.453694 0.111E-02 0.010407 0.285E-04 84712.6954
322 -154.382020 0.172E-03 0.453811 0.110E-02 0.010410 0.285E-04 84917.7375
323 -154.382035 0.172E-03 0.453872 0.110E-02 0.010413 0.286E-04 85152.3269
325 -154.382026 0.172E-03 0.453808 0.110E-02 0.010412 0.285E-04 85229.1061
328 -154.382030 0.171E-03 0.453828 0.109E-02 0.010413 0.283E-04 85421.4657
329 -154.382024 0.170E-03 0.453779 0.109E-02 0.010412 0.283E-04 85613.9019
330 -154.382042 0.171E-03 0.453901 0.110E-02 0.010415 0.284E-04 85633.4381
331 -154.382051 0.171E-03 0.453953 0.109E-02 0.010416 0.284E-04 85789.8649
332 -154.382049 0.171E-03 0.453943 0.109E-02 0.010416 0.283E-04 85837.7602
333 -154.382067 0.171E-03 0.454036 0.109E-02 0.010419 0.284E-04 85918.2211
335 -154.382079 0.170E-03 0.454105 0.109E-02 0.010421 0.283E-04 86121.1977
338 -154.382074 0.169E-03 0.454068 0.108E-02 0.010421 0.281E-04 86270.1319
340 -154.382057 0.169E-03 0.453981 0.108E-02 0.010418 0.280E-04 86420.5870
342 -154.382053 0.168E-03 0.453947 0.107E-02 0.010417 0.279E-04 86569.3898
343 -154.382066 0.168E-03 0.454028 0.107E-02 0.010419 0.279E-04 86628.9566
344 -154.382068 0.168E-03 0.454035 0.107E-02 0.010420 0.278E-04 86832.8162
346 -154.382079 0.167E-03 0.454094 0.107E-02 0.010422 0.278E-04 87016.5021
347 -154.382080 0.167E-03 0.454091 0.106E-02 0.010422 0.277E-04 87256.6680
350 -154.382074 0.167E-03 0.454018 0.107E-02 0.010422 0.277E-04 87506.3914
351 -154.382063 0.167E-03 0.453934 0.107E-02 0.010420 0.277E-04 88443.2102
357 -154.382079 0.166E-03 0.454046 0.106E-02 0.010423 0.274E-04 88570.1410
360 -154.382088 0.165E-03 0.454100 0.106E-02 0.010425 0.272E-04 89723.3834
374 -154.382101 0.163E-03 0.454190 0.105E-02 0.010426 0.268E-04 89827.1329
375 -154.382093 0.162E-03 0.454154 0.105E-02 0.010425 0.267E-04 90088.3022
378 -154.382089 0.161E-03 0.454140 0.104E-02 0.010424 0.265E-04 90479.0519
381 -154.382082 0.160E-03 0.454076 0.103E-02 0.010423 0.263E-04 90558.5259
382 -154.382076 0.160E-03 0.454037 0.103E-02 0.010422 0.263E-04 90716.6343
384 -154.382072 0.159E-03 0.454030 0.102E-02 0.010421 0.262E-04 90740.6552
385 -154.382073 0.159E-03 0.454035 0.102E-02 0.010421 0.261E-04 90859.4403
386 -154.382076 0.158E-03 0.454051 0.102E-02 0.010422 0.261E-04 91027.8811
387 -154.382068 0.158E-03 0.453997 0.102E-02 0.010420 0.260E-04 91086.0716
388 -154.382089 0.158E-03 0.454163 0.101E-02 0.010423 0.260E-04 91266.6364
389 -154.382084 0.157E-03 0.454135 0.101E-02 0.010422 0.259E-04 92589.4992
399 -154.382082 0.156E-03 0.454090 0.100E-02 0.010422 0.257E-04 93701.0638
409 -154.382071 0.153E-03 0.454043 0.980E-03 0.010420 0.252E-04 93841.2743
413 -154.382073 0.151E-03 0.454047 0.972E-03 0.010420 0.250E-04 94656.5126
427 -154.382077 0.148E-03 0.454045 0.950E-03 0.010421 0.244E-04 95971.4222
430 -154.382084 0.147E-03 0.454089 0.947E-03 0.010423 0.243E-04 96427.0977
448 -154.382109 0.144E-03 0.454275 0.927E-03 0.010426 0.238E-04 96443.3892
449 -154.382112 0.144E-03 0.454295 0.925E-03 0.010427 0.237E-04 96545.8354
450 -154.382110 0.144E-03 0.454255 0.924E-03 0.010427 0.237E-04 96693.0885
452 -154.382100 0.143E-03 0.454185 0.921E-03 0.010425 0.236E-04 96712.4967
453 -154.382096 0.143E-03 0.454160 0.920E-03 0.010425 0.236E-04 97410.5936
461 -154.382064 0.143E-03 0.453936 0.919E-03 0.010420 0.235E-04 97470.4151
462 -154.382064 0.142E-03 0.453930 0.917E-03 0.010420 0.234E-04 97603.0236
467 -154.382061 0.141E-03 0.453902 0.911E-03 0.010420 0.233E-04 97711.2402
469 -154.382063 0.141E-03 0.453919 0.907E-03 0.010420 0.232E-04 97768.0052
470 -154.382060 0.141E-03 0.453904 0.906E-03 0.010419 0.231E-04 97893.8084
471 -154.382058 0.140E-03 0.453889 0.904E-03 0.010419 0.231E-04 98056.4350
474 -154.382066 0.140E-03 0.453924 0.902E-03 0.010421 0.231E-04 98233.8981
476 -154.382070 0.140E-03 0.453943 0.899E-03 0.010421 0.230E-04 98245.1298
477 -154.382069 0.139E-03 0.453935 0.897E-03 0.010421 0.229E-04 98346.7123
479 -154.382076 0.139E-03 0.453967 0.896E-03 0.010423 0.230E-04 98489.9031
481 -154.382075 0.139E-03 0.453961 0.893E-03 0.010422 0.229E-04 98766.4085
483 -154.382079 0.138E-03 0.453989 0.889E-03 0.010423 0.228E-04 98921.1266
485 -154.382080 0.138E-03 0.453993 0.886E-03 0.010423 0.227E-04 99122.4522
486 -154.382079 0.138E-03 0.453982 0.884E-03 0.010423 0.227E-04 99130.5173
487 -154.382078 0.137E-03 0.453963 0.882E-03 0.010423 0.226E-04 99221.7262
489 -154.382066 0.137E-03 0.453872 0.882E-03 0.010422 0.226E-04 99359.2848
490 -154.382066 0.137E-03 0.453870 0.880E-03 0.010422 0.225E-04 99516.6626
491 -154.382065 0.137E-03 0.453863 0.879E-03 0.010422 0.225E-04 99618.6433
493 -154.382053 0.136E-03 0.453747 0.872E-03 0.010421 0.225E-04 99974.9419
495 -154.382059 0.136E-03 0.453781 0.869E-03 0.010422 0.224E-04 **********
497 -154.382054 0.135E-03 0.453732 0.866E-03 0.010421 0.223E-04 **********
516 -154.382057 0.133E-03 0.453785 0.849E-03 0.010421 0.219E-04 **********
517 -154.382056 0.132E-03 0.453787 0.847E-03 0.010421 0.219E-04 **********
528 -154.382039 0.130E-03 0.453692 0.836E-03 0.010418 0.215E-04 **********
========== ======================= ===================== ===================== ===========
.. >>>>> [ RES MEM : 100.664722 GB ] [ VIRT MEM : 115.824238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447402.165253 s ] [ CPU TIME: 8306896.355589 s ] <<<<< ..
* Number of generators 22176274
* Number of comb teeth 100
.. >>>>> [ RES MEM : 100.664833 GB ] [ VIRT MEM : 115.824238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447403.308272 s ] [ CPU TIME: 8306897.443566 s ] <<<<< ..
* Number of selectors 22176274
* pt2_n_tasks_max 384
* Number of tasks 22572360
* Number of fragmented tasks 13042
* Number of threads for PT2 11
* Memory (Gb) 63.68231286101043
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -154.376967 0.216E-02 0.455348 0.138E-01 0.010410 0.348E-03 8552.9785
4 -154.377193 0.148E-02 0.455934 0.929E-02 0.010460 0.242E-03 10361.0226
5 -154.377893 0.134E-02 0.459542 0.801E-02 0.010595 0.233E-03 11760.2823
6 -154.378049 0.111E-02 0.460797 0.663E-02 0.010615 0.191E-03 13190.0133
7 -154.377914 0.954E-03 0.460437 0.568E-02 0.010583 0.167E-03 14190.5718
8 -154.378045 0.817E-03 0.461307 0.490E-02 0.010602 0.142E-03 15735.5680
9 -154.378154 0.700E-03 0.462318 0.432E-02 0.010614 0.119E-03 16823.1286
10 -154.378032 0.659E-03 0.461606 0.402E-02 0.010594 0.113E-03 17151.6521
11 -154.378330 0.685E-03 0.463330 0.410E-02 0.010645 0.119E-03 17690.8272
12 -154.378117 0.679E-03 0.462087 0.402E-02 0.010604 0.120E-03 18631.0817
13 -154.377755 0.733E-03 0.460063 0.426E-02 0.010544 0.128E-03 19176.7956
14 -154.377567 0.704E-03 0.458536 0.423E-02 0.010521 0.121E-03 20110.7832
15 -154.377381 0.681E-03 0.456969 0.425E-02 0.010501 0.114E-03 21087.9020
17 -154.377038 0.681E-03 0.454964 0.430E-02 0.010440 0.113E-03 21564.0597
18 -154.377150 0.652E-03 0.456034 0.419E-02 0.010451 0.107E-03 22395.5598
19 -154.377459 0.722E-03 0.457620 0.446E-02 0.010506 0.121E-03 23471.8559
20 -154.377395 0.687E-03 0.457303 0.424E-02 0.010495 0.115E-03 24831.8937
22 -154.377384 0.668E-03 0.457531 0.412E-02 0.010488 0.112E-03 25180.9877
23 -154.377291 0.645E-03 0.456752 0.401E-02 0.010477 0.107E-03 26054.9290
24 -154.377348 0.620E-03 0.456996 0.385E-02 0.010489 0.103E-03 26356.9357
25 -154.377257 0.598E-03 0.456588 0.370E-02 0.010469 0.100E-03 26781.3940
26 -154.377383 0.589E-03 0.457563 0.369E-02 0.010485 0.975E-04 27001.3220
27 -154.377342 0.568E-03 0.457326 0.356E-02 0.010477 0.941E-04 28471.7295
28 -154.377136 0.588E-03 0.455917 0.373E-02 0.010445 0.966E-04 28771.2431
29 -154.377422 0.636E-03 0.457638 0.399E-02 0.010492 0.105E-03 29851.5209
30 -154.377368 0.617E-03 0.457186 0.388E-02 0.010485 0.101E-03 30645.1971
31 -154.377311 0.599E-03 0.456971 0.376E-02 0.010473 0.987E-04 32218.9253
33 -154.377107 0.585E-03 0.455621 0.368E-02 0.010440 0.961E-04 32250.2160
34 -154.377207 0.576E-03 0.456318 0.364E-02 0.010455 0.945E-04 32993.5639
35 -154.377112 0.567E-03 0.455616 0.361E-02 0.010441 0.926E-04 33407.7244
36 -154.377158 0.553E-03 0.455894 0.352E-02 0.010448 0.903E-04 33916.7988
37 -154.377099 0.541E-03 0.455503 0.344E-02 0.010438 0.884E-04 34221.1797
38 -154.377056 0.529E-03 0.455170 0.337E-02 0.010432 0.862E-04 34505.2091
39 -154.377027 0.516E-03 0.454914 0.329E-02 0.010428 0.840E-04 34877.6628
40 -154.377025 0.505E-03 0.454978 0.321E-02 0.010426 0.825E-04 35175.8052
41 -154.377119 0.501E-03 0.455615 0.320E-02 0.010440 0.817E-04 35813.2957
42 -154.377230 0.502E-03 0.456327 0.320E-02 0.010457 0.817E-04 36656.0518
43 -154.377212 0.486E-03 0.456039 0.312E-02 0.010459 0.787E-04 37338.2752
44 -154.377170 0.483E-03 0.455802 0.310E-02 0.010450 0.782E-04 37517.3491
45 -154.377190 0.472E-03 0.455971 0.303E-02 0.010452 0.765E-04 38164.2906
47 -154.377176 0.475E-03 0.455960 0.302E-02 0.010449 0.775E-04 38704.6757
48 -154.377134 0.464E-03 0.455725 0.295E-02 0.010442 0.757E-04 39031.6776
49 -154.377066 0.460E-03 0.455246 0.293E-02 0.010432 0.749E-04 39498.3094
50 -154.376983 0.458E-03 0.454754 0.291E-02 0.010418 0.748E-04 40790.6873
54 -154.376957 0.430E-03 0.454588 0.273E-02 0.010415 0.704E-04 41235.0295
55 -154.376911 0.425E-03 0.454241 0.271E-02 0.010408 0.694E-04 41478.3390
56 -154.376931 0.423E-03 0.454366 0.269E-02 0.010411 0.694E-04 41652.9857
58 -154.377001 0.412E-03 0.454878 0.262E-02 0.010422 0.673E-04 42279.8627
60 -154.376896 0.405E-03 0.454090 0.260E-02 0.010406 0.660E-04 42550.9500
61 -154.376961 0.404E-03 0.454476 0.259E-02 0.010418 0.660E-04 43546.9387
64 -154.377087 0.389E-03 0.455068 0.246E-02 0.010442 0.645E-04 43619.5182
65 -154.377091 0.383E-03 0.455185 0.242E-02 0.010441 0.636E-04 43821.7776
67 -154.377053 0.373E-03 0.454953 0.236E-02 0.010434 0.619E-04 44505.8793
69 -154.377021 0.363E-03 0.454860 0.230E-02 0.010428 0.602E-04 44797.9294
70 -154.376919 0.372E-03 0.454195 0.236E-02 0.010412 0.615E-04 45371.5451
72 -154.376945 0.362E-03 0.454337 0.229E-02 0.010418 0.600E-04 45437.7921
73 -154.376888 0.362E-03 0.453983 0.229E-02 0.010408 0.599E-04 45553.3214
74 -154.376937 0.350E-03 0.454305 0.222E-02 0.010416 0.578E-04 46174.1697
75 -154.376920 0.346E-03 0.454223 0.219E-02 0.010413 0.572E-04 46353.9482
76 -154.376967 0.344E-03 0.454514 0.218E-02 0.010420 0.569E-04 47890.0481
80 -154.376934 0.330E-03 0.454318 0.208E-02 0.010415 0.545E-04 48468.3015
84 -154.377081 0.326E-03 0.455245 0.206E-02 0.010439 0.537E-04 49657.5391
87 -154.377006 0.318E-03 0.454718 0.201E-02 0.010428 0.522E-04 49738.9433
88 -154.376962 0.317E-03 0.454441 0.201E-02 0.010421 0.521E-04 49820.1865
89 -154.376903 0.319E-03 0.454124 0.201E-02 0.010411 0.526E-04 50089.2478
90 -154.376852 0.320E-03 0.453774 0.202E-02 0.010403 0.526E-04 50117.0024
91 -154.376862 0.316E-03 0.453889 0.200E-02 0.010404 0.520E-04 50487.1855
92 -154.376838 0.314E-03 0.453738 0.198E-02 0.010400 0.517E-04 51702.5229
97 -154.376770 0.304E-03 0.453305 0.192E-02 0.010388 0.499E-04 52081.1690
98 -154.376759 0.301E-03 0.453264 0.190E-02 0.010386 0.494E-04 52283.6531
100 -154.376698 0.298E-03 0.452853 0.189E-02 0.010376 0.490E-04 52457.2349
101 -154.376675 0.299E-03 0.452680 0.190E-02 0.010373 0.490E-04 52501.9069
103 -154.376692 0.296E-03 0.452743 0.188E-02 0.010377 0.484E-04 52856.9203
104 -154.376706 0.293E-03 0.452789 0.186E-02 0.010381 0.481E-04 53417.6663
105 -154.376758 0.295E-03 0.453060 0.186E-02 0.010390 0.485E-04 53946.6730
107 -154.376748 0.291E-03 0.452953 0.184E-02 0.010389 0.480E-04 54091.8997
109 -154.376737 0.287E-03 0.452833 0.181E-02 0.010388 0.473E-04 54330.1194
110 -154.376690 0.288E-03 0.452536 0.182E-02 0.010381 0.474E-04 54541.3284
111 -154.376709 0.286E-03 0.452701 0.181E-02 0.010383 0.471E-04 54858.8644
113 -154.376655 0.284E-03 0.452284 0.180E-02 0.010376 0.465E-04 55180.4378
114 -154.376607 0.282E-03 0.451920 0.179E-02 0.010370 0.463E-04 55596.9341
115 -154.376659 0.284E-03 0.452250 0.180E-02 0.010378 0.466E-04 55729.7130
117 -154.376657 0.279E-03 0.452208 0.178E-02 0.010378 0.459E-04 55821.0519
118 -154.376648 0.277E-03 0.452158 0.176E-02 0.010377 0.455E-04 55942.9797
119 -154.376597 0.280E-03 0.451827 0.178E-02 0.010369 0.458E-04 56128.3648
120 -154.376627 0.279E-03 0.452007 0.177E-02 0.010374 0.457E-04 56514.3728
121 -154.376647 0.277E-03 0.452076 0.176E-02 0.010379 0.456E-04 56621.4354
122 -154.376630 0.276E-03 0.451991 0.175E-02 0.010375 0.453E-04 57955.4464
126 -154.376694 0.273E-03 0.452483 0.174E-02 0.010384 0.448E-04 58293.1480
127 -154.376716 0.272E-03 0.452584 0.173E-02 0.010389 0.447E-04 58791.0663
129 -154.376727 0.268E-03 0.452672 0.171E-02 0.010390 0.440E-04 58809.6570
131 -154.376706 0.265E-03 0.452500 0.168E-02 0.010387 0.434E-04 59214.5546
133 -154.376751 0.263E-03 0.452731 0.167E-02 0.010395 0.433E-04 59247.6891
134 -154.376723 0.265E-03 0.452526 0.168E-02 0.010392 0.434E-04 59600.7351
135 -154.376743 0.263E-03 0.452679 0.168E-02 0.010395 0.432E-04 59759.4428
136 -154.376719 0.263E-03 0.452547 0.167E-02 0.010390 0.431E-04 59982.3373
137 -154.376709 0.261E-03 0.452476 0.166E-02 0.010389 0.428E-04 60524.4167
138 -154.376698 0.259E-03 0.452390 0.165E-02 0.010388 0.425E-04 60651.5250
139 -154.376702 0.257E-03 0.452387 0.164E-02 0.010389 0.422E-04 60927.3654
141 -154.376644 0.259E-03 0.451970 0.165E-02 0.010381 0.424E-04 61094.1359
142 -154.376651 0.257E-03 0.452023 0.164E-02 0.010382 0.421E-04 61279.7885
143 -154.376669 0.256E-03 0.452093 0.163E-02 0.010386 0.420E-04 61492.2959
144 -154.376664 0.254E-03 0.452035 0.162E-02 0.010386 0.417E-04 61738.5120
145 -154.376666 0.252E-03 0.452010 0.161E-02 0.010387 0.414E-04 61823.8483
146 -154.376672 0.251E-03 0.452060 0.160E-02 0.010388 0.412E-04 62066.3148
147 -154.376670 0.249E-03 0.452133 0.159E-02 0.010386 0.409E-04 62279.5059
148 -154.376664 0.247E-03 0.452099 0.158E-02 0.010385 0.406E-04 62456.7988
149 -154.376670 0.245E-03 0.452121 0.157E-02 0.010386 0.401E-04 62821.6620
150 -154.376669 0.243E-03 0.452106 0.156E-02 0.010387 0.399E-04 64152.2468
155 -154.376684 0.239E-03 0.452152 0.153E-02 0.010391 0.392E-04 64269.1455
156 -154.376699 0.238E-03 0.452279 0.153E-02 0.010392 0.390E-04 65983.5562
158 -154.376710 0.235E-03 0.452373 0.150E-02 0.010394 0.384E-04 66298.4788
167 -154.376713 0.230E-03 0.452411 0.147E-02 0.010394 0.374E-04 66418.9238
168 -154.376741 0.228E-03 0.452649 0.146E-02 0.010397 0.372E-04 66501.4902
169 -154.376738 0.226E-03 0.452623 0.145E-02 0.010397 0.370E-04 66738.4422
170 -154.376724 0.226E-03 0.452528 0.145E-02 0.010394 0.369E-04 67060.3904
171 -154.376716 0.224E-03 0.452466 0.144E-02 0.010393 0.366E-04 67210.1739
172 -154.376694 0.224E-03 0.452283 0.144E-02 0.010390 0.366E-04 67629.1059
174 -154.376686 0.223E-03 0.452228 0.143E-02 0.010389 0.363E-04 68049.0546
175 -154.376697 0.222E-03 0.452262 0.143E-02 0.010392 0.361E-04 68331.9010
176 -154.376667 0.222E-03 0.452072 0.143E-02 0.010387 0.363E-04 68354.6655
177 -154.376649 0.222E-03 0.451951 0.143E-02 0.010384 0.362E-04 69450.1431
184 -154.376535 0.219E-03 0.451201 0.142E-02 0.010366 0.356E-04 69524.6488
186 -154.376528 0.217E-03 0.451133 0.141E-02 0.010366 0.353E-04 69647.4391
187 -154.376533 0.216E-03 0.451139 0.140E-02 0.010367 0.351E-04 69848.3866
188 -154.376540 0.215E-03 0.451129 0.139E-02 0.010369 0.350E-04 70250.1097
190 -154.376516 0.215E-03 0.450966 0.139E-02 0.010365 0.349E-04 70587.3432
191 -154.376519 0.213E-03 0.450997 0.138E-02 0.010366 0.347E-04 70634.9195
192 -154.376506 0.213E-03 0.450890 0.138E-02 0.010364 0.346E-04 70794.2601
193 -154.376510 0.212E-03 0.450896 0.137E-02 0.010365 0.344E-04 71333.0711
195 -154.376521 0.210E-03 0.450988 0.136E-02 0.010366 0.341E-04 71496.8508
197 -154.376521 0.208E-03 0.450999 0.135E-02 0.010366 0.338E-04 73207.9090
201 -154.376531 0.204E-03 0.451086 0.132E-02 0.010367 0.331E-04 73356.2749
210 -154.376543 0.198E-03 0.451183 0.129E-02 0.010369 0.322E-04 73422.2111
212 -154.376487 0.199E-03 0.450853 0.129E-02 0.010359 0.323E-04 73603.6872
214 -154.376490 0.197E-03 0.450840 0.128E-02 0.010360 0.321E-04 74466.3224
215 -154.376458 0.199E-03 0.450625 0.129E-02 0.010356 0.323E-04 74823.1424
220 -154.376415 0.197E-03 0.450329 0.128E-02 0.010349 0.319E-04 74885.7112
221 -154.376428 0.196E-03 0.450426 0.128E-02 0.010351 0.318E-04 75069.4482
222 -154.376423 0.195E-03 0.450411 0.127E-02 0.010350 0.317E-04 75159.6511
223 -154.376423 0.195E-03 0.450419 0.127E-02 0.010350 0.315E-04 75210.6590
224 -154.376420 0.194E-03 0.450373 0.126E-02 0.010350 0.314E-04 75514.4389
226 -154.376376 0.195E-03 0.450077 0.127E-02 0.010343 0.316E-04 75781.1173
227 -154.376357 0.195E-03 0.449962 0.127E-02 0.010340 0.316E-04 75784.9171
228 -154.376343 0.195E-03 0.449901 0.127E-02 0.010337 0.316E-04 76184.0141
229 -154.376333 0.195E-03 0.449856 0.126E-02 0.010335 0.315E-04 76396.6117
230 -154.376309 0.195E-03 0.449694 0.127E-02 0.010331 0.316E-04 76421.0656
231 -154.376299 0.195E-03 0.449610 0.127E-02 0.010330 0.315E-04 76678.3348
232 -154.376287 0.194E-03 0.449544 0.126E-02 0.010328 0.314E-04 78165.1528
244 -154.376313 0.189E-03 0.449770 0.123E-02 0.010331 0.306E-04 78321.6549
245 -154.376321 0.189E-03 0.449807 0.123E-02 0.010333 0.305E-04 78455.8674
247 -154.376336 0.187E-03 0.449889 0.122E-02 0.010336 0.303E-04 78513.5888
248 -154.376322 0.187E-03 0.449792 0.122E-02 0.010334 0.303E-04 78804.5952
250 -154.376328 0.186E-03 0.449838 0.121E-02 0.010334 0.300E-04 78874.1924
251 -154.376348 0.186E-03 0.449982 0.122E-02 0.010337 0.301E-04 79101.7380
252 -154.376341 0.185E-03 0.449947 0.121E-02 0.010336 0.300E-04 79107.7129
253 -154.376335 0.185E-03 0.449925 0.121E-02 0.010335 0.299E-04 79214.8323
254 -154.376345 0.184E-03 0.449974 0.120E-02 0.010337 0.296E-04 80034.9467
259 -154.376323 0.183E-03 0.449829 0.120E-02 0.010334 0.295E-04 80134.9859
260 -154.376323 0.182E-03 0.449847 0.119E-02 0.010334 0.294E-04 80285.9192
261 -154.376320 0.182E-03 0.449829 0.119E-02 0.010333 0.293E-04 80334.2263
262 -154.376329 0.181E-03 0.449893 0.118E-02 0.010334 0.292E-04 80459.8204
263 -154.376319 0.181E-03 0.449844 0.118E-02 0.010332 0.292E-04 80699.2623
264 -154.376313 0.180E-03 0.449810 0.118E-02 0.010331 0.291E-04 80878.2263
265 -154.376314 0.179E-03 0.449815 0.117E-02 0.010331 0.290E-04 80963.3987
266 -154.376313 0.179E-03 0.449850 0.117E-02 0.010331 0.289E-04 81148.2442
267 -154.376324 0.178E-03 0.449898 0.116E-02 0.010333 0.288E-04 81381.8174
268 -154.376326 0.178E-03 0.449945 0.116E-02 0.010332 0.287E-04 81435.1109
270 -154.376310 0.177E-03 0.449839 0.115E-02 0.010330 0.286E-04 81728.7896
271 -154.376303 0.176E-03 0.449804 0.115E-02 0.010329 0.285E-04 82016.7340
272 -154.376288 0.176E-03 0.449671 0.115E-02 0.010327 0.285E-04 82090.7432
273 -154.376271 0.177E-03 0.449586 0.115E-02 0.010324 0.285E-04 82176.6004
275 -154.376261 0.176E-03 0.449535 0.115E-02 0.010322 0.284E-04 82394.0773
276 -154.376250 0.175E-03 0.449480 0.114E-02 0.010320 0.283E-04 82511.5511
277 -154.376265 0.175E-03 0.449572 0.114E-02 0.010323 0.283E-04 83290.8598
284 -154.376265 0.173E-03 0.449548 0.113E-02 0.010323 0.280E-04 83464.2233
286 -154.376243 0.173E-03 0.449408 0.113E-02 0.010320 0.279E-04 83534.8584
287 -154.376238 0.172E-03 0.449350 0.113E-02 0.010319 0.278E-04 83728.8814
288 -154.376225 0.172E-03 0.449274 0.113E-02 0.010317 0.278E-04 83880.3043
289 -154.376235 0.172E-03 0.449346 0.112E-02 0.010319 0.277E-04 83990.4111
290 -154.376229 0.171E-03 0.449301 0.112E-02 0.010318 0.277E-04 84027.3722
291 -154.376230 0.171E-03 0.449306 0.112E-02 0.010318 0.276E-04 84141.3129
292 -154.376228 0.170E-03 0.449281 0.111E-02 0.010318 0.275E-04 84197.0353
293 -154.376226 0.170E-03 0.449263 0.111E-02 0.010318 0.274E-04 84565.8532
294 -154.376223 0.169E-03 0.449272 0.111E-02 0.010317 0.273E-04 84689.6387
297 -154.376240 0.168E-03 0.449360 0.110E-02 0.010320 0.272E-04 85028.8089
298 -154.376251 0.168E-03 0.449419 0.110E-02 0.010322 0.272E-04 85780.5500
300 -154.376241 0.167E-03 0.449307 0.109E-02 0.010321 0.270E-04 86610.7939
310 -154.376195 0.164E-03 0.449035 0.107E-02 0.010314 0.265E-04 87175.2983
314 -154.376237 0.165E-03 0.449265 0.107E-02 0.010321 0.267E-04 87267.7433
316 -154.376216 0.165E-03 0.449156 0.108E-02 0.010318 0.267E-04 87321.7992
317 -154.376217 0.164E-03 0.449137 0.107E-02 0.010318 0.267E-04 87573.7098
318 -154.376218 0.164E-03 0.449141 0.107E-02 0.010318 0.266E-04 87602.4445
319 -154.376208 0.164E-03 0.449085 0.107E-02 0.010317 0.266E-04 87674.1231
320 -154.376211 0.163E-03 0.449085 0.106E-02 0.010318 0.265E-04 87887.0680
322 -154.376206 0.162E-03 0.449034 0.105E-02 0.010317 0.262E-04 88083.7811
323 -154.376213 0.161E-03 0.449078 0.105E-02 0.010318 0.262E-04 88104.6308
324 -154.376212 0.161E-03 0.449057 0.105E-02 0.010318 0.261E-04 88135.6571
325 -154.376204 0.161E-03 0.448998 0.105E-02 0.010317 0.260E-04 89600.0220
339 -154.376262 0.161E-03 0.449441 0.105E-02 0.010325 0.261E-04 89632.5624
340 -154.376255 0.161E-03 0.449422 0.105E-02 0.010324 0.261E-04 89679.0650
341 -154.376281 0.162E-03 0.449553 0.105E-02 0.010329 0.265E-04 90173.1420
343 -154.376290 0.162E-03 0.449608 0.105E-02 0.010330 0.263E-04 91114.5606
350 -154.376302 0.162E-03 0.449722 0.105E-02 0.010332 0.263E-04 91684.9136
360 -154.376367 0.160E-03 0.450129 0.103E-02 0.010342 0.260E-04 91837.7802
361 -154.376377 0.159E-03 0.450174 0.103E-02 0.010344 0.260E-04 91968.4324
363 -154.376376 0.158E-03 0.450180 0.102E-02 0.010344 0.259E-04 92101.8323
364 -154.376378 0.158E-03 0.450184 0.102E-02 0.010344 0.258E-04 92246.2174
366 -154.376374 0.157E-03 0.450163 0.102E-02 0.010344 0.257E-04 92273.3600
367 -154.376365 0.157E-03 0.450101 0.102E-02 0.010342 0.257E-04 92389.5951
368 -154.376377 0.157E-03 0.450174 0.102E-02 0.010344 0.257E-04 92508.0110
369 -154.376379 0.157E-03 0.450195 0.101E-02 0.010344 0.256E-04 92554.9290
370 -154.376371 0.157E-03 0.450153 0.101E-02 0.010343 0.256E-04 92713.0967
371 -154.376375 0.156E-03 0.450190 0.101E-02 0.010343 0.255E-04 92836.2233
372 -154.376388 0.156E-03 0.450269 0.101E-02 0.010346 0.255E-04 93030.1042
373 -154.376389 0.156E-03 0.450293 0.101E-02 0.010345 0.255E-04 93133.4182
374 -154.376395 0.156E-03 0.450337 0.101E-02 0.010346 0.254E-04 93906.6096
377 -154.376386 0.155E-03 0.450287 0.100E-02 0.010345 0.252E-04 94589.4158
382 -154.376366 0.153E-03 0.450146 0.993E-03 0.010342 0.249E-04 94683.3769
384 -154.376368 0.152E-03 0.450162 0.989E-03 0.010342 0.248E-04 94985.0444
388 -154.376381 0.153E-03 0.450258 0.991E-03 0.010344 0.248E-04 95001.9381
390 -154.376367 0.152E-03 0.450154 0.989E-03 0.010342 0.248E-04 95171.5723
392 -154.376379 0.152E-03 0.450207 0.984E-03 0.010344 0.247E-04 95173.5888
393 -154.376385 0.151E-03 0.450242 0.983E-03 0.010345 0.247E-04 95649.3203
395 -154.376397 0.151E-03 0.450311 0.980E-03 0.010347 0.246E-04 95669.6878
397 -154.376411 0.151E-03 0.450401 0.977E-03 0.010349 0.245E-04 96056.3983
402 -154.376367 0.150E-03 0.450127 0.974E-03 0.010342 0.245E-04 96137.6849
403 -154.376373 0.150E-03 0.450168 0.973E-03 0.010343 0.245E-04 96281.0855
404 -154.376375 0.150E-03 0.450180 0.970E-03 0.010344 0.244E-04 96365.5452
405 -154.376390 0.150E-03 0.450265 0.967E-03 0.010346 0.245E-04 96598.4090
407 -154.376390 0.149E-03 0.450261 0.963E-03 0.010347 0.244E-04 96744.1753
410 -154.376388 0.148E-03 0.450244 0.956E-03 0.010346 0.242E-04 96878.4281
411 -154.376392 0.148E-03 0.450273 0.954E-03 0.010347 0.242E-04 96919.0729
412 -154.376405 0.148E-03 0.450343 0.955E-03 0.010349 0.242E-04 97137.0730
413 -154.376392 0.148E-03 0.450258 0.956E-03 0.010347 0.242E-04 97691.7597
420 -154.376406 0.146E-03 0.450333 0.946E-03 0.010350 0.239E-04 97727.7170
421 -154.376408 0.146E-03 0.450339 0.943E-03 0.010350 0.239E-04 98085.3100
423 -154.376397 0.146E-03 0.450258 0.944E-03 0.010349 0.238E-04 98116.9601
425 -154.376394 0.146E-03 0.450232 0.940E-03 0.010349 0.238E-04 98426.2783
426 -154.376384 0.146E-03 0.450164 0.940E-03 0.010347 0.238E-04 98588.6366
427 -154.376381 0.145E-03 0.450133 0.938E-03 0.010347 0.237E-04 98903.5413
433 -154.376398 0.144E-03 0.450257 0.932E-03 0.010349 0.235E-04 98985.2965
435 -154.376418 0.144E-03 0.450386 0.932E-03 0.010352 0.235E-04 99064.0051
436 -154.376413 0.144E-03 0.450352 0.930E-03 0.010352 0.235E-04 99093.1321
437 -154.376420 0.144E-03 0.450399 0.930E-03 0.010353 0.234E-04 99252.4793
438 -154.376415 0.143E-03 0.450378 0.928E-03 0.010351 0.234E-04 99256.6703
439 -154.376417 0.143E-03 0.450394 0.926E-03 0.010352 0.233E-04 99387.5978
440 -154.376424 0.143E-03 0.450439 0.925E-03 0.010353 0.233E-04 99635.0259
442 -154.376430 0.142E-03 0.450456 0.921E-03 0.010354 0.232E-04 99701.8609
444 -154.376423 0.142E-03 0.450419 0.917E-03 0.010353 0.232E-04 99877.4874
446 -154.376422 0.141E-03 0.450430 0.913E-03 0.010353 0.231E-04 **********
449 -154.376406 0.141E-03 0.450320 0.910E-03 0.010350 0.230E-04 **********
450 -154.376396 0.141E-03 0.450259 0.910E-03 0.010349 0.230E-04 **********
451 -154.376392 0.141E-03 0.450233 0.909E-03 0.010348 0.229E-04 **********
452 -154.376384 0.140E-03 0.450184 0.908E-03 0.010347 0.229E-04 **********
453 -154.376380 0.140E-03 0.450143 0.907E-03 0.010346 0.229E-04 **********
454 -154.376383 0.140E-03 0.450152 0.905E-03 0.010347 0.228E-04 **********
455 -154.376382 0.140E-03 0.450135 0.903E-03 0.010347 0.228E-04 **********
456 -154.376382 0.139E-03 0.450141 0.901E-03 0.010347 0.227E-04 **********
459 -154.376387 0.139E-03 0.450201 0.896E-03 0.010347 0.226E-04 **********
473 -154.376382 0.137E-03 0.450172 0.884E-03 0.010346 0.223E-04 **********
474 -154.376399 0.137E-03 0.450266 0.888E-03 0.010349 0.225E-04 **********
475 -154.376392 0.137E-03 0.450223 0.887E-03 0.010348 0.224E-04 **********
477 -154.376392 0.137E-03 0.450231 0.883E-03 0.010348 0.223E-04 **********
479 -154.376381 0.136E-03 0.450167 0.881E-03 0.010346 0.223E-04 **********
481 -154.376365 0.136E-03 0.450079 0.880E-03 0.010343 0.223E-04 **********
482 -154.376367 0.136E-03 0.450109 0.879E-03 0.010343 0.223E-04 **********
489 -154.376387 0.134E-03 0.450244 0.865E-03 0.010346 0.219E-04 **********
491 -154.376384 0.134E-03 0.450241 0.862E-03 0.010346 0.219E-04 **********
492 -154.376385 0.133E-03 0.450246 0.860E-03 0.010346 0.218E-04 **********
493 -154.376381 0.133E-03 0.450229 0.859E-03 0.010345 0.218E-04 **********
494 -154.376394 0.134E-03 0.450308 0.860E-03 0.010347 0.219E-04 **********
511 -154.376376 0.131E-03 0.450190 0.842E-03 0.010344 0.213E-04 **********
512 -154.376383 0.130E-03 0.450222 0.841E-03 0.010346 0.213E-04 **********
530 -154.376376 0.128E-03 0.450151 0.825E-03 0.010345 0.208E-04 **********
531 -154.376378 0.127E-03 0.450161 0.823E-03 0.010346 0.208E-04 **********
532 -154.376371 0.127E-03 0.450116 0.823E-03 0.010344 0.208E-04 **********
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.041959480535053E-002 8.476214833882097E-006
8.476214833882097E-006 1.034467384583749E-002
-------
.. >>>>> [ RES MEM : 91.679211 GB ] [ VIRT MEM : 100.623116 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 554658.622510 s ] [ CPU TIME: 9488612.423945 s ] <<<<< ..
* Number of generators 23959841
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.015490 1.000000
.. >>>>> [ RES MEM : 91.679241 GB ] [ VIRT MEM : 100.623116 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 554659.775326 s ] [ CPU TIME: 9488613.530337 s ] <<<<< ..
* Number of selectors 23959841
* pt2_n_tasks_max 384
Using 1/c_max^2 weight in selection
# Total weight 1.015490 1.000000
* Correlation ratio 0.9111819165175831
Summary at N_det = 28887958
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.31546672 -154.31029541
# Excit. (au) 0.00000000 0.00517131
# Excit. (eV) 0.00000000 0.14071848
# PT2 -0.06658091 0.00012985 -0.06607637 0.00012715
# rPT2 -0.06589431 0.00012851 -0.06539983 0.00012585
#
# E+PT2 -154.38204763 0.00012985 -154.37637179 0.00012715
# E+rPT2 -154.38136104 0.00012851 -154.37569525 0.00012585
# Excit. (au) 0.00000000 0.00018363 0.00567584 0.00018174
# Excit. (eV) 0.00000000 0.00499694 0.15444761 0.00494532
# ============ ============================= =============================
N_det = 28887958
N_states = 2
N_cfg = 1012696
* State 1
< S^2 > = 8.301297157705311E-010
E = -154.315466721739
Variance = 0.453747573264886 +/- 8.332239902788216E-004
PT norm = 0.102076416499359 +/- 1.049816274711968E-004
PT2 = -6.658090703712564E-002 +/- 1.298488388097879E-004
rPT2 = -6.589431497510888E-002 +/- 1.285098185717610E-004
E+PT2 = -154.382047628776 +/- 1.298488388097879E-004
E+rPT2 = -154.381361036714 +/- 1.285098185717610E-004
* State 2
< S^2 > = 2.00000059975724
E = -154.310295414970
Variance = 0.450117494023956 +/- 8.215454555982113E-004
PT norm = 0.101708769758745 +/- 1.020221667393094E-004
PT2 = -6.607637111357344E-002 +/- 1.271522223199167E-004
rPT2 = -6.539983119033657E-002 +/- 1.258503415828549E-004
E+PT2 = -154.376371786084 +/- 1.271522223199167E-004
E+rPT2 = -154.375695246160 +/- 1.258503415828549E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.171306769284456E-003 0.140718479652880
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.675842692832070E-003 0.154447606788323
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.665790554058886E-003 0.154174074053073
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.311265489461
Vee = 149.266613963845
Vecp = 0.000000000000000E+000
T = 154.279365196833
State 2
---------
Vnn = 99.4498196070447
Ven = -557.209131503772
Vee = 149.216246728359
Vecp = 0.000000000000000E+000
T = 154.232769753399
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0757 -154.39159452
-0.0861 -154.39308051
-0.0987 -154.39132200
-0.1139 -154.38973960
-0.1345 -154.38652529
-0.1636 -154.38407226
-0.2068 -154.38233400
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0751 -154.38581610 0.00577843 0.15723905
-0.0859 -154.38552553 0.00755498 0.20558150
-0.0984 -154.38420571 0.00711629 0.19364420
-0.1134 -154.38309237 0.00664723 0.18088041
-0.1335 -154.38042775 0.00609754 0.16592252
-0.1615 -154.37847528 0.00559698 0.15230166
-0.2039 -154.37677084 0.00556315 0.15138121
=========== =================== =================== ===================
* Number of unique alpha determinants 3851359
* Number of unique beta determinants 3851359
Reference in New Issue View Git Blame Copy Permalink