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 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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 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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 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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 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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