Date: 10/03/2021 00:59:13 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : CBD_D2h_CASPT2 Task server running : tcp://172.28.0.48:41279 * mo_num 276 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000865 s ] [ CPU TIME: 0.133708 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.002626 s ] [ CPU TIME: 0.232693 s ] <<<<< .. * N_int 5 MO map initialized: 730632651 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.024765 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.029258 s ] [ CPU TIME: 1.755907 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.024765 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.040943 s ] [ CPU TIME: 2.420904 s ] <<<<< .. AO map initialized : 1318950480 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.034515 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.076714 s ] [ CPU TIME: 4.557281 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.034573 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.080183 s ] [ CPU TIME: 4.775482 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.034603 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.087661 s ] [ CPU TIME: 5.139876 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.034721 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.094193 s ] [ CPU TIME: 5.455466 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.034988 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.098669 s ] [ CPU TIME: 5.746794 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.034988 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.099713 s ] [ CPU TIME: 5.818132 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.036465 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.272456 s ] [ CPU TIME: 16.382402 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.036636 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.275658 s ] [ CPU TIME: 16.597697 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.036659 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.283583 s ] [ CPU TIME: 17.126952 s ] <<<<< .. .. >>>>> [ RES MEM : 0.036663 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.286113 s ] [ CPU TIME: 17.297184 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 -0.676938 -0.782757 C 6.000000 0.000000 -0.676938 0.782757 C 6.000000 0.000000 0.676938 0.782757 C 6.000000 0.000000 0.676938 -0.782757 H 1.000000 0.000000 -1.437981 -1.544163 H 1.000000 0.000000 -1.437981 1.544163 H 1.000000 0.000000 1.437981 1.544163 H 1.000000 0.000000 1.437981 -1.544163 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 8071.41983795166 MB Number of AO integrals : 649613741 cpu time : 5362.67664600000 s wall time : 97.6181221008301 s ( x 54.9352572103454 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 6.652740 GB ] [ VIRT MEM : 13.504604 GB ] <<<<< .. .. >>>>> [ WALL TIME: 97.887258 s ] [ CPU TIME: 5370.830272 s ] <<<<< .. Buffers : 527.9827 MB / core 9.687500 % in 59.7838430404663 s 7279.96973419189 MB 10.00000 % in 115.305239915848 s 11987.5006332397 MB 45.00000 % in 225.529855012894 s 12123.8516273499 MB 72.50000 % in 336.749045848846 s 12080.5895843506 MB Molecular integrals provided: Size of MO map 11744.5463600159 MB Number of MO integrals: 598136856 cpu time : 26235.6346060000 s wall time : 399.525295019150 s ( x 65.6670176659090 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 22.638573 GB ] [ VIRT MEM : 29.548325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.256438 s ] [ CPU TIME: 31604.959249 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 22.638573 GB ] [ VIRT MEM : 29.548325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.258101 s ] [ CPU TIME: 31605.067799 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 100000 Read psi_coef 1 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 22.638676 GB ] [ VIRT MEM : 29.548325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.268907 s ] [ CPU TIME: 31605.779835 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 22.638676 GB ] [ VIRT MEM : 29.548325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.269544 s ] [ CPU TIME: 31605.822470 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 22.646168 GB ] [ VIRT MEM : 29.555782 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.331019 s ] [ CPU TIME: 31609.933593 s ] <<<<< .. .. >>>>> [ RES MEM : 22.646244 GB ] [ VIRT MEM : 29.555908 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.572148 s ] [ CPU TIME: 31626.466669 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 22.646244 GB ] [ VIRT MEM : 29.555908 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.572792 s ] [ CPU TIME: 31626.510850 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 22.646244 GB ] [ VIRT MEM : 29.563366 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.573933 s ] [ CPU TIME: 31626.589274 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 22.697697 GB ] [ VIRT MEM : 29.622017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.580722 s ] [ CPU TIME: 31627.027227 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 22.697697 GB ] [ VIRT MEM : 29.622017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.581346 s ] [ CPU TIME: 31627.070152 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 22.697697 GB ] [ VIRT MEM : 29.622017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.597017 s ] [ CPU TIME: 31628.133519 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 22.697697 GB ] [ VIRT MEM : 29.622017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.597639 s ] [ CPU TIME: 31628.176520 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 24.884266 GB ] [ VIRT MEM : 31.810501 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.019037 s ] [ CPU TIME: 31714.461067 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 24.884266 GB ] [ VIRT MEM : 31.810501 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.035972 s ] [ CPU TIME: 31714.461910 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 24.887131 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.078645 s ] [ CPU TIME: 31716.350766 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 24.887131 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.079292 s ] [ CPU TIME: 31716.396819 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 24.888935 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.113494 s ] [ CPU TIME: 31718.796237 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 24.889114 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.138216 s ] [ CPU TIME: 31720.545915 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 24.889114 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.254023 s ] [ CPU TIME: 31728.816310 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 24.889114 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.254639 s ] [ CPU TIME: 31728.861308 s ] <<<<< .. .. >>>>> [ RES MEM : 24.889114 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.255272 s ] [ CPU TIME: 31728.906359 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 24.889114 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.260746 s ] [ CPU TIME: 31729.293889 s ] <<<<< .. .. >>>>> [ RES MEM : 24.889114 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.260991 s ] [ CPU TIME: 31729.311697 s ] <<<<< .. * Nuclear repulsion energy 98.52346980695194 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 24.889114 GB ] [ VIRT MEM : 31.876720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.261639 s ] [ CPU TIME: 31729.358139 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 24.898792 GB ] [ VIRT MEM : 31.888088 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.272747 s ] [ CPU TIME: 31730.153117 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 24.898792 GB ] [ VIRT MEM : 31.888088 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.273357 s ] [ CPU TIME: 31730.197047 s ] <<<<< .. * Target maximum memory (GB) 170 * Number of occupation patterns 1 .. >>>>> [ RES MEM : 24.899017 GB ] [ VIRT MEM : 31.895546 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.274006 s ] [ CPU TIME: 31730.242506 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 24.899017 GB ] [ VIRT MEM : 31.895546 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.285854 s ] [ CPU TIME: 31731.080657 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 24.899017 GB ] [ VIRT MEM : 31.895546 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.288699 s ] [ CPU TIME: 31731.283417 s ] <<<<< .. .. >>>>> [ RES MEM : 24.899250 GB ] [ VIRT MEM : 31.895546 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.289291 s ] [ CPU TIME: 31731.325622 s ] <<<<< .. * Energy of state 1 -153.6932595851117 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 24.899334 GB ] [ VIRT MEM : 31.910675 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.417041 s ] [ CPU TIME: 31740.237985 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 24.899334 GB ] [ VIRT MEM : 31.910675 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.417702 s ] [ CPU TIME: 31740.284791 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 24.899334 GB ] [ VIRT MEM : 31.910675 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.419664 s ] [ CPU TIME: 31740.421421 s ] <<<<< .. .. >>>>> [ RES MEM : 24.899334 GB ] [ VIRT MEM : 31.910675 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.420070 s ] [ CPU TIME: 31740.449773 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 24.899334 GB ] [ VIRT MEM : 31.910675 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.420354 s ] [ CPU TIME: 31740.470149 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 4 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.6932595851117 * Estimated memory/thread (Gb) 0.2831220626831055E-06 * Number of virtual MOs 0 * Number of active MOs 272 Active MOs: 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 24.901257 GB ] [ VIRT MEM : 31.926250 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.467620 s ] [ CPU TIME: 31743.149292 s ] <<<<< .. n_d = 4 .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 24.901390 GB ] [ VIRT MEM : 31.926250 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.744130 s ] [ CPU TIME: 31775.843679 s ] <<<<< .. .. >>>>> [ RES MEM : 24.901390 GB ] [ VIRT MEM : 31.926250 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.753243 s ] [ CPU TIME: 31776.494982 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Saved determinants 10 * Number of unique beta determinants 6 * Number of unique alpha determinants 6 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 24.901482 GB ] [ VIRT MEM : 31.926258 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.868122 s ] [ CPU TIME: 31784.609112 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio -0.3517722379336751E-02 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.69325959 # PT2 -0.91708468 0.00000000 # rPT2 -0.61071156 0.00000000 # # E+PT2 -154.61034427 0.00000000 # E+rPT2 -154.30397115 0.00000000 # ============ ============================= N_det = 10 N_states = 1 N_sop = 5 * State 1 < S^2 > = 0.000000000000000E+000 E = -153.693259585112 Variance = 2.47107227776334 PT norm = 0.708283714396070 PT2 = -0.917084682321697 rPT2 = -0.610711564490186 E+PT2 = -154.610344267433 +/- 0.000000000000000E+000 E+rPT2 = -154.303971149602 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 24.901482 GB ] [ VIRT MEM : 31.926258 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.869041 s ] [ CPU TIME: 31784.674934 s ] <<<<< .. Energy components ================= Vnn : Nucleus-Nucleus potential energy Ven : Electron-Nucleus potential energy Vee : Electron-Electron potential energy Vecp : Potential energy of the pseudo-potentials T : Electronic kinetic energy State 1 --------- Vnn = 98.5234698069519 Ven = -555.139816322378 Vee = 149.318866269703 Vecp = 0.000000000000000E+000 T = 153.604220660612 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 24.984264 GB ] [ VIRT MEM : 32.024010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.929696 s ] [ CPU TIME: 31788.947965 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 24.984264 GB ] [ VIRT MEM : 32.024010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.932252 s ] [ CPU TIME: 31789.122338 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 24.984264 GB ] [ VIRT MEM : 32.024010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.935037 s ] [ CPU TIME: 31789.313169 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 24.984501 GB ] [ VIRT MEM : 32.024010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.958535 s ] [ CPU TIME: 31790.963307 s ] <<<<< .. * Energy of state 1 -153.7528714337707 * S^2 of state 1 0.2479562405724488E-17 * Saved determinants 10 -------------------------------------------------------------------------------- * Number of unique beta determinants 6 * Number of unique alpha determinants 6 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 24.984676 GB ] [ VIRT MEM : 32.024010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 534.002515 s ] [ CPU TIME: 31794.045088 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 24.984676 GB ] [ VIRT MEM : 32.024010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 534.002809 s ] [ CPU TIME: 31794.065654 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7528714337707 .. >>>>> [ RES MEM : 24.992729 GB ] [ VIRT MEM : 32.031467 GB ] <<<<< .. .. >>>>> [ WALL TIME: 534.013865 s ] [ CPU TIME: 31794.848932 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 24.992729 GB ] [ VIRT MEM : 32.031467 GB ] <<<<< .. .. >>>>> [ WALL TIME: 534.014139 s ] [ CPU TIME: 31794.868977 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 10 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4113877080380916E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.4684379877 0.787E-01 2.3079970592 0.2737045395 6.1966 9 -154.5286471533 0.00 2.3598707165 0.3170059571 6.1968 ========== ================= =========== =============== =============== ================= n_d = 10 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 24.999866 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 540.250291 s ] [ CPU TIME: 31870.769105 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 24.999866 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 540.250568 s ] [ CPU TIME: 31870.788403 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8889348979857713E-01 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.75287143 # PT2 -0.77577572 0.00000000 # rPT2 -0.58904496 0.00000000 # # E+PT2 -154.52864715 0.00000000 # E+rPT2 -154.34191639 0.00000000 # ============ ============================= N_det = 10 N_states = 1 N_sop = 5 * State 1 < S^2 > = 2.479562405724488E-018 E = -153.752871433771 Variance = 2.35987071648447 PT norm = 0.563032820639970 PT2 = -0.775775719482532 rPT2 = -0.589044958597057 E+PT2 = -154.528647153253 +/- 0.000000000000000E+000 E+rPT2 = -154.341916392368 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.305665103961 Vee = 149.306454047775 Vecp = 0.000000000000000E+000 T = 153.722869815464 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6107 -155.37352485 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 25.000015 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 540.304676 s ] [ CPU TIME: 31874.367920 s ] <<<<< .. * Energy of state 1 -153.7789720164056 * S^2 of state 1 -0.5158291552478039E-17 * Saved determinants 21 -------------------------------------------------------------------------------- * Number of unique beta determinants 11 * Number of unique alpha determinants 11 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.000191 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 540.406656 s ] [ CPU TIME: 31881.316275 s ] <<<<< .. * Number of generators 21 .. >>>>> [ RES MEM : 25.000191 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 540.406957 s ] [ CPU TIME: 31881.337705 s ] <<<<< .. * Number of selectors 21 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7789720164056 .. >>>>> [ RES MEM : 25.000191 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 540.411917 s ] [ CPU TIME: 31881.683531 s ] <<<<< .. * Number of generators 21 .. >>>>> [ RES MEM : 25.000191 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 540.412243 s ] [ CPU TIME: 31881.707094 s ] <<<<< .. * Number of selectors 21 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 21 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4140050958842039E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.4335350978 0.923E-01 2.2529992236 0.2348926697 6.7157 20 -154.5029325676 0.00 2.2929711581 0.2797866156 6.7160 ========== ================= =========== =============== =============== ================= n_d = 21 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.000454 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 547.159240 s ] [ CPU TIME: 32025.174999 s ] <<<<< .. * Number of generators 21 .. >>>>> [ RES MEM : 25.000454 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 547.159524 s ] [ CPU TIME: 32025.194419 s ] <<<<< .. * Number of selectors 21 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1287182810164696 Summary at N_det = 21 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.77897202 # PT2 -0.72396055 0.00000000 # rPT2 -0.56568848 0.00000000 # # E+PT2 -154.50293257 0.00000000 # E+rPT2 -154.34466050 0.00000000 # ============ ============================= N_det = 21 N_states = 1 N_sop = 11 * State 1 < S^2 > = -5.158291552478039E-018 E = -153.778972016406 Variance = 2.29297115811881 PT norm = 0.528948594433127 PT2 = -0.723960551216955 rPT2 = -0.565688484641835 E+PT2 = -154.502932567623 +/- 0.000000000000000E+000 E+rPT2 = -154.344660501047 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.356643868322 Vee = 149.278418591025 Vecp = 0.000000000000000E+000 T = 153.775783453939 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5890 -154.41112219 -0.6107 -154.85601631 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 25.001434 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 547.215556 s ] [ CPU TIME: 32028.890634 s ] <<<<< .. * Energy of state 1 -153.7936539340207 * S^2 of state 1 -0.1420025843046997E-17 * Saved determinants 43 -------------------------------------------------------------------------------- * Number of unique beta determinants 23 * Number of unique alpha determinants 23 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.001595 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 547.301430 s ] [ CPU TIME: 32034.770708 s ] <<<<< .. * Number of generators 43 .. >>>>> [ RES MEM : 25.001595 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 547.301680 s ] [ CPU TIME: 32034.789175 s ] <<<<< .. * Number of selectors 43 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7936539340207 .. >>>>> [ RES MEM : 25.001595 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 547.306418 s ] [ CPU TIME: 32035.119073 s ] <<<<< .. * Number of generators 43 .. >>>>> [ RES MEM : 25.001595 GB ] [ VIRT MEM : 32.038212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 547.306666 s ] [ CPU TIME: 32035.136971 s ] <<<<< .. * Number of selectors 43 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 43 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4192398715764284E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.4313787924 0.772E-01 2.2213029073 0.2232028743 8.1576 42 -154.4930611078 0.00 2.2589159412 0.2618659279 8.1582 ========== ================= =========== =============== =============== ================= n_d = 43 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.006557 GB ] [ VIRT MEM : 32.042274 GB ] <<<<< .. .. >>>>> [ WALL TIME: 555.511045 s ] [ CPU TIME: 32363.792281 s ] <<<<< .. * Number of generators 43 .. >>>>> [ RES MEM : 25.006557 GB ] [ VIRT MEM : 32.042274 GB ] <<<<< .. .. >>>>> [ WALL TIME: 555.511324 s ] [ CPU TIME: 32363.810026 s ] <<<<< .. * Number of selectors 43 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1505760659311549 Summary at N_det = 43 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.79365393 # PT2 -0.69940717 0.00000000 # rPT2 -0.55426425 0.00000000 # # E+PT2 -154.49306111 0.00000000 # E+rPT2 -154.34791819 0.00000000 # ============ ============================= N_det = 43 N_states = 1 N_sop = 18 * State 1 < S^2 > = -1.420025843046997E-018 E = -153.793653934021 Variance = 2.25891594121594 PT norm = 0.511728373193031 PT2 = -0.699407173743381 rPT2 = -0.554264251266592 E+PT2 = -154.493061107764 +/- 0.000000000000000E+000 E+rPT2 = -154.347918185287 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.350083421116 Vee = 149.251897298867 Vecp = 0.000000000000000E+000 T = 153.781062381276 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5657 -154.50596975 -0.5890 -154.43849713 -0.6107 -154.75181891 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 25.007561 GB ] [ VIRT MEM : 32.042717 GB ] <<<<< .. .. >>>>> [ WALL TIME: 555.573696 s ] [ CPU TIME: 32367.709144 s ] <<<<< .. * Energy of state 1 -153.8145385221456 * S^2 of state 1 0.5516733128593109E-18 * Saved determinants 89 -------------------------------------------------------------------------------- * Number of unique beta determinants 44 * Number of unique alpha determinants 44 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.007717 GB ] [ VIRT MEM : 32.042862 GB ] <<<<< .. .. >>>>> [ WALL TIME: 555.686199 s ] [ CPU TIME: 32375.320314 s ] <<<<< .. * Number of generators 89 .. >>>>> [ RES MEM : 25.007717 GB ] [ VIRT MEM : 32.042862 GB ] <<<<< .. .. >>>>> [ WALL TIME: 555.686480 s ] [ CPU TIME: 32375.341229 s ] <<<<< .. * Number of selectors 89 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8145385221456 .. >>>>> [ RES MEM : 25.007717 GB ] [ VIRT MEM : 32.042862 GB ] <<<<< .. .. >>>>> [ WALL TIME: 555.692006 s ] [ CPU TIME: 32375.731788 s ] <<<<< .. * Number of generators 89 .. >>>>> [ RES MEM : 25.007717 GB ] [ VIRT MEM : 32.042862 GB ] <<<<< .. .. >>>>> [ WALL TIME: 555.692282 s ] [ CPU TIME: 32375.751761 s ] <<<<< .. * Number of selectors 89 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 89 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4301853116601705E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.4007678603 0.883E-01 2.1029943524 0.1964594460 13.1194 70 -154.4698450951 0.477E-02 2.2014551658 0.2332321901 15.6303 85 -154.4783479741 0.00 2.2088285070 0.2380653045 15.8946 ========== ================= =========== =============== =============== ================= n_d = 89 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.018711 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 571.642324 s ] [ CPU TIME: 33219.673522 s ] <<<<< .. * Number of generators 89 .. >>>>> [ RES MEM : 25.018711 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 571.642679 s ] [ CPU TIME: 33219.696381 s ] <<<<< .. * Number of selectors 89 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1818056801690018 Summary at N_det = 89 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.81453852 # PT2 -0.66380945 0.00000000 # rPT2 -0.53616675 0.00000000 # # E+PT2 -154.47834797 0.00000000 # E+rPT2 -154.35070527 0.00000000 # ============ ============================= N_det = 89 N_states = 1 N_sop = 29 * State 1 < S^2 > = 5.516733128593109E-019 E = -153.814538522146 Variance = 2.20882850700073 PT norm = 0.487919362712632 PT2 = -0.663809451907824 rPT2 = -0.536166751050825 E+PT2 = -154.478347974053 +/- 0.000000000000000E+000 E+rPT2 = -154.350705273196 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.343110001405 Vee = 149.214076106064 Vecp = 0.000000000000000E+000 T = 153.791025566243 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5543 -154.43327711 -0.5657 -154.45825023 -0.5890 -154.44209523 -0.6107 -154.65885047 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 25.021175 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 571.713833 s ] [ CPU TIME: 33224.316519 s ] <<<<< .. * Energy of state 1 -153.8408003309614 * S^2 of state 1 -0.2546404962592098E-17 * Saved determinants 181 -------------------------------------------------------------------------------- * Number of unique beta determinants 87 * Number of unique alpha determinants 87 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.021225 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 571.822796 s ] [ CPU TIME: 33231.741835 s ] <<<<< .. * Number of generators 181 .. >>>>> [ RES MEM : 25.021225 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 571.823084 s ] [ CPU TIME: 33231.764145 s ] <<<<< .. * Number of selectors 181 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8408003309614 .. >>>>> [ RES MEM : 25.021225 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 571.828594 s ] [ CPU TIME: 33232.153721 s ] <<<<< .. * Number of generators 181 .. >>>>> [ RES MEM : 25.021225 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 571.828882 s ] [ CPU TIME: 33232.174460 s ] <<<<< .. * Number of selectors 181 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 181 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4520761918276548E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3306091865 0.146 1.8263449027 0.1590163049 20.1485 112 -154.4524796918 0.495E-02 2.1112210042 0.2099401478 21.2709 133 -154.4548380934 0.451E-02 2.1153434203 0.2110244315 22.7263 139 -154.4549184392 0.431E-02 2.1138098197 0.2112159095 26.7513 175 -154.4643726781 0.00 2.1439930893 0.2142661588 27.4955 ========== ================= =========== =============== =============== ================= n_d = 181 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.022305 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 599.352507 s ] [ CPU TIME: 34977.942177 s ] <<<<< .. * Number of generators 181 .. >>>>> [ RES MEM : 25.022305 GB ] [ VIRT MEM : 32.050190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 599.352795 s ] [ CPU TIME: 34977.959387 s ] <<<<< .. * Number of selectors 181 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2206578983718190 Summary at N_det = 181 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.84080033 # PT2 -0.62357235 0.00000000 # rPT2 -0.51353844 0.00000000 # # E+PT2 -154.46437268 0.00000000 # E+rPT2 -154.35433877 0.00000000 # ============ ============================= N_det = 181 N_states = 1 N_sop = 56 * State 1 < S^2 > = -2.546404962592098E-018 E = -153.840800330961 Variance = 2.14399308928253 PT norm = 0.462888927112398 PT2 = -0.623572347172676 rPT2 = -0.513538438530398 E+PT2 = -154.464372678134 +/- 0.000000000000000E+000 E+rPT2 = -154.354338769492 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.323601742663 Vee = 149.160507728611 Vecp = 0.000000000000000E+000 T = 153.798823876139 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5362 -154.43679918 -0.5543 -154.43534215 -0.5657 -154.44660121 -0.5890 -154.44136133 -0.6107 -154.58699462 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 25.094543 GB ] [ VIRT MEM : 32.123302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 599.509432 s ] [ CPU TIME: 34988.492360 s ] <<<<< .. * Energy of state 1 -153.8760873763026 * S^2 of state 1 0.1532323092475390E-17 * Saved determinants 363 -------------------------------------------------------------------------------- * Number of unique beta determinants 153 * Number of unique alpha determinants 153 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.094543 GB ] [ VIRT MEM : 32.123302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 599.610963 s ] [ CPU TIME: 34995.163203 s ] <<<<< .. * Number of generators 363 .. >>>>> [ RES MEM : 25.094543 GB ] [ VIRT MEM : 32.123302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 599.611250 s ] [ CPU TIME: 34995.184242 s ] <<<<< .. * Number of selectors 363 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8760873763026 .. >>>>> [ RES MEM : 25.094543 GB ] [ VIRT MEM : 32.123302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 599.616817 s ] [ CPU TIME: 34995.571541 s ] <<<<< .. * Number of generators 363 .. >>>>> [ RES MEM : 25.094543 GB ] [ VIRT MEM : 32.123302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 599.617101 s ] [ CPU TIME: 34995.592752 s ] <<<<< .. * Number of selectors 363 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 363 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4953820634633303E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3596910776 0.819E-01 1.9182446475 0.1454775982 29.9858 140 -154.4305434591 0.394E-02 1.9937746649 0.1808078349 31.1455 160 -154.4323392569 0.368E-02 2.0006945287 0.1812451400 32.7172 187 -154.4339036067 0.339E-02 2.0044200456 0.1818273171 33.7523 209 -154.4390813973 0.399E-02 2.0285151560 0.1829525229 34.8452 210 -154.4390411941 0.397E-02 2.0281704207 0.1829571203 39.5343 216 -154.4388077921 0.386E-02 2.0261690407 0.1829838105 40.5762 222 -154.4378017148 0.384E-02 2.0239809150 0.1825558452 43.1722 273 -154.4409649205 0.378E-02 2.0352676922 0.1834934312 44.3972 282 -154.4417603843 0.382E-02 2.0389717598 0.1836473557 47.6532 284 -154.4416820628 0.380E-02 2.0383883020 0.1836492614 48.9752 287 -154.4415666271 0.376E-02 2.0375283623 0.1836520702 50.1390 306 -154.4429393652 0.388E-02 2.0464845857 0.1837516813 51.1390 339 -154.4437309901 0.367E-02 2.0447245240 0.1844289950 52.2988 352 -154.4452176151 0.379E-02 2.0498094387 0.1848854387 53.6952 353 -154.4451763151 0.378E-02 2.0495440316 0.1848826980 54.9413 356 -154.4470122002 0.00 2.0516270943 0.1858552369 55.2013 ========== ================= =========== =============== =============== ================= n_d = 363 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.094559 GB ] [ VIRT MEM : 32.123577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 654.848609 s ] [ CPU TIME: 38691.738410 s ] <<<<< .. * Number of generators 363 .. >>>>> [ RES MEM : 25.094559 GB ] [ VIRT MEM : 32.123577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 654.848921 s ] [ CPU TIME: 38691.758540 s ] <<<<< .. * Number of selectors 363 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2728864236397897 Summary at N_det = 363 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.87608738 # PT2 -0.57092482 0.00000000 # rPT2 -0.48144563 0.00000000 # # E+PT2 -154.44701220 0.00000000 # E+rPT2 -154.35753301 0.00000000 # ============ ============================= N_det = 363 N_states = 1 N_sop = 96 * State 1 < S^2 > = 1.532323092475390E-018 E = -153.876087376303 Variance = 2.05162709426163 PT norm = 0.431109309646225 PT2 = -0.570924823939135 rPT2 = -0.481445631972010 E+PT2 = -154.447012200242 +/- 0.000000000000000E+000 E+rPT2 = -154.357533008275 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.308176156802 Vee = 149.096866088438 Vecp = 0.000000000000000E+000 T = 153.811752885110 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5135 -154.40545192 -0.5362 -154.41701199 -0.5543 -154.42186168 -0.5657 -154.43006513 -0.5890 -154.43124484 -0.6107 -154.52556867 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 25.401203 GB ] [ VIRT MEM : 32.428738 GB ] <<<<< .. .. >>>>> [ WALL TIME: 655.215301 s ] [ CPU TIME: 38717.399622 s ] <<<<< .. * Energy of state 1 -153.9216894573871 * S^2 of state 1 -0.1933716833353504E-17 * Saved determinants 732 -------------------------------------------------------------------------------- * Number of unique beta determinants 249 * Number of unique alpha determinants 249 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.401405 GB ] [ VIRT MEM : 32.428738 GB ] <<<<< .. .. >>>>> [ WALL TIME: 655.350472 s ] [ CPU TIME: 38726.063409 s ] <<<<< .. * Number of generators 732 .. >>>>> [ RES MEM : 25.401405 GB ] [ VIRT MEM : 32.428738 GB ] <<<<< .. .. >>>>> [ WALL TIME: 655.350754 s ] [ CPU TIME: 38726.084783 s ] <<<<< .. * Number of selectors 732 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.9216894573871 .. >>>>> [ RES MEM : 25.401657 GB ] [ VIRT MEM : 32.428738 GB ] <<<<< .. .. >>>>> [ WALL TIME: 655.356746 s ] [ CPU TIME: 38726.514078 s ] <<<<< .. * Number of generators 732 .. >>>>> [ RES MEM : 25.401657 GB ] [ VIRT MEM : 32.428738 GB ] <<<<< .. .. >>>>> [ WALL TIME: 655.357041 s ] [ CPU TIME: 38726.535327 s ] <<<<< .. * Number of selectors 732 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 732 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.5831835284829140E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3174203570 0.974E-01 1.6448978469 0.1133284012 51.6508 280 -154.4198522963 0.582E-02 1.8959963670 0.1518414637 53.0035 283 -154.4196605335 0.576E-02 1.8948097335 0.1518209878 54.4256 295 -154.4191744658 0.565E-02 1.8950855598 0.1515250705 55.4406 307 -154.4217016296 0.577E-02 1.9059158632 0.1521654335 56.9833 319 -154.4209515747 0.556E-02 1.9013318410 0.1520805860 58.2784 332 -154.4230807699 0.560E-02 1.9061797408 0.1529836181 59.6075 335 -154.4228898615 0.556E-02 1.9050861067 0.1529560923 60.9035 348 -154.4233773510 0.542E-02 1.9075250369 0.1530352201 61.9516 352 -154.4231317296 0.536E-02 1.9061219941 0.1529997051 65.5587 378 -154.4217276414 0.517E-02 1.9075346635 0.1521875489 66.9935 403 -154.4226221184 0.507E-02 1.9103335979 0.1524459506 68.7085 408 -154.4220498676 0.502E-02 1.9091677885 0.1522136522 69.7248 409 -154.4220002657 0.501E-02 1.9088618948 0.1522080196 70.7619 419 -154.4242478821 0.525E-02 1.9165230823 0.1529048659 71.9645 422 -154.4240880346 0.521E-02 1.9155813822 0.1528835747 73.0515 427 -154.4246596696 0.521E-02 1.9181870766 0.1530004039 74.0607 439 -154.4240337835 0.507E-02 1.9145206583 0.1529159256 75.2694 447 -154.4236351953 0.498E-02 1.9121857431 0.1528621266 76.4479 473 -154.4240539824 0.483E-02 1.9132930517 0.1530108643 77.8126 482 -154.4242479122 0.478E-02 1.9131449444 0.1531266367 79.3125 488 -154.4249363079 0.481E-02 1.9168093021 0.1532315597 80.4675 493 -154.4247012811 0.476E-02 1.9154629326 0.1531978715 82.0606 499 -154.4250980073 0.475E-02 1.9164349966 0.1533424577 83.8468 519 -154.4258373986 0.477E-02 1.9190552330 0.1535684902 86.0708 539 -154.4253154768 0.464E-02 1.9194000528 0.1532560187 87.1095 545 -154.4250561798 0.459E-02 1.9179100406 0.1532191808 88.4645 560 -154.4263698421 0.459E-02 1.9212516504 0.1537116351 89.5248 567 -154.4260660498 0.454E-02 1.9195578927 0.1536647001 91.1495 571 -154.4259775021 0.451E-02 1.9203814075 0.1535615146 92.4345 588 -154.4260955508 0.443E-02 1.9219787888 0.1535186408 93.4384 589 -154.4260542386 0.442E-02 1.9217446266 0.1535125139 95.5049 615 -154.4268201359 0.435E-02 1.9218336252 0.1539653246 96.8376 627 -154.4273683793 0.432E-02 1.9236241565 0.1541260041 98.7955 640 -154.4268482633 0.424E-02 1.9207892042 0.1540403646 100.1799 642 -154.4267701151 0.422E-02 1.9203632480 0.1540274971 101.2109 656 -154.4271407062 0.418E-02 1.9214863063 0.1541366058 102.7528 664 -154.4268349467 0.413E-02 1.9198305349 0.1540856816 103.9495 674 -154.4264629544 0.407E-02 1.9178160948 0.1540237265 104.9933 700 -154.4271628145 0.401E-02 1.9206713174 0.1542045796 105.9977 717 -154.4265605795 0.392E-02 1.9174322117 0.1541027533 107.0023 719 -154.4291681687 0.00 1.9243519309 0.1551917836 107.0823 ========== ================= =========== =============== =============== ================= n_d = 732 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.096924 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< .. .. >>>>> [ WALL TIME: 762.492918 s ] [ CPU TIME: 46204.481915 s ] <<<<< .. * Number of generators 732 .. >>>>> [ RES MEM : 25.096924 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< .. .. >>>>> [ WALL TIME: 762.493195 s ] [ CPU TIME: 46204.498821 s ] <<<<< .. * Number of selectors 732 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3399818619670794 Summary at N_det = 732 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.92168946 # PT2 -0.50747871 0.00000000 # rPT2 -0.43930256 0.00000000 # # E+PT2 -154.42916817 0.00000000 # E+rPT2 -154.36099202 0.00000000 # ============ ============================= N_det = 732 N_states = 1 N_sop = 186 * State 1 < S^2 > = -1.933716833353504E-018 E = -153.921689457387 Variance = 1.92435193089799 PT norm = 0.393943883874950 PT2 = -0.507478711267312 rPT2 = -0.439302562962456 E+PT2 = -154.429168168654 +/- 0.000000000000000E+000 E+rPT2 = -154.360992020350 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.292069626330 Vee = 149.017597427260 Vecp = 0.000000000000000E+000 T = 153.829312934731 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4814 -154.39704903 -0.5135 -154.40028597 -0.5362 -154.40686907 -0.5543 -154.41130972 -0.5657 -154.41719153 -0.5890 -154.42010212 -0.6107 -154.47967762 =========== =================== * Number of unique alpha determinants 426 * Number of unique beta determinants 426 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 25.098152 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< .. .. >>>>> [ WALL TIME: 762.563289 s ] [ CPU TIME: 46208.803301 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 25.098385 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< .. .. >>>>> [ WALL TIME: 762.564116 s ] [ CPU TIME: 46208.859885 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 25.098385 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< .. .. >>>>> [ WALL TIME: 762.564774 s ] [ CPU TIME: 46208.904539 s ] <<<<< .. .. >>>>> [ RES MEM : 25.098385 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< .. .. >>>>> [ WALL TIME: 762.565068 s ] [ CPU TIME: 46208.924333 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1466 * Number of threads for diagonalization 72 * Memory(Gb) 0.4014443606138229E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -153.9217012768 0.000009 0.235E-01 2 -153.9709623887 0.000016 0.263E-02 3 -153.9720494676 0.000003 0.155E-03 4 -153.9722016795 0.000001 0.342E-05 5 -153.9722075635 0.000000 0.109E-06 6 -153.9722077558 0.000000 0.438E-08 7 -153.9722077628 0.000000 0.128E-09 8 -153.9722077630 -0.000000 0.459E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 25.099598 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< .. .. >>>>> [ WALL TIME: 762.606826 s ] [ CPU TIME: 46211.755164 s ] <<<<< .. .. >>>>> [ RES MEM : 25.099598 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< .. .. >>>>> [ WALL TIME: 762.607143 s ] [ CPU TIME: 46211.777437 s ] <<<<< .. * Energy of state 1 -153.9722077629680 * S^2 of state 1 -0.9282202035567177E-12 * Saved determinants 1466 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.099705 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< .. .. >>>>> [ WALL TIME: 762.748366 s ] [ CPU TIME: 46219.506017 s ] <<<<< .. * Number of generators 1466 .. >>>>> [ RES MEM : 25.099705 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< .. .. >>>>> [ WALL TIME: 762.748663 s ] [ CPU TIME: 46219.527590 s ] <<<<< .. * Number of selectors 1466 * Number of comb teeth 62 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.9722077629680 .. >>>>> [ RES MEM : 25.099705 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< .. .. >>>>> [ WALL TIME: 762.760447 s ] [ CPU TIME: 46220.346060 s ] <<<<< .. * Number of generators 1466 .. >>>>> [ RES MEM : 25.099705 GB ] [ VIRT MEM : 32.117748 GB ] <<<<< .. .. >>>>> [ WALL TIME: 762.760730 s ] [ CPU TIME: 46220.366542 s ] <<<<< .. * Number of selectors 1466 * Number of comb teeth 62 * pt2_n_tasks_max 1 * Number of tasks 1466 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7578528605401516E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.4154141181 0.298E-03 1.7922246537 0.1249876542 91.3064 9 -154.4158140384 0.151E-03 1.7938873961 0.1250936179 98.3062 10 -154.4158713384 0.142E-03 1.7941543322 0.1251080224 99.7276 11 -154.4158595247 0.116E-03 1.7940460892 0.1251066236 100.7917 ========== ================= =========== =============== =============== ================= n_d = 1466 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.095184 GB ] [ VIRT MEM : 32.109844 GB ] <<<<< .. .. >>>>> [ WALL TIME: 863.612996 s ] [ CPU TIME: 53158.661371 s ] <<<<< .. * Number of generators 1466 .. >>>>> [ RES MEM : 25.095184 GB ] [ VIRT MEM : 32.109844 GB ] <<<<< .. .. >>>>> [ WALL TIME: 863.613279 s ] [ CPU TIME: 53158.679244 s ] <<<<< .. * Number of selectors 1466 * Number of comb teeth 62 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.4124514963299363 Summary at N_det = 1466 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.97220776 # PT2 -0.44365176 0.00011558 # rPT2 -0.39431975 0.00010273 # # E+PT2 -154.41585952 0.00011558 # E+rPT2 -154.36652751 0.00010273 # ============ ============================= N_det = 1466 N_states = 1 N_sop = 343 * State 1 < S^2 > = -9.282202035567177E-013 E = -153.972207762968 Variance = 1.79404608924572 PT norm = 0.353704147049842 PT2 = -0.443651761736161 rPT2 = -0.394319749270284 E+PT2 = -154.415859524704 +/- 1.155829902247563E-004 E+rPT2 = -154.366527512238 +/- 1.027306992921171E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.298876098199 Vee = 148.948333758297 Vecp = 0.000000000000000E+000 T = 153.854864769982 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4393 -154.41505168 -0.4814 -154.40703563 -0.5135 -154.40575548 -0.5362 -154.40828490 -0.5543 -154.41063674 -0.5657 -154.41424024 -0.5890 -154.41640140 =========== =================== * Number of unique alpha determinants 741 * Number of unique beta determinants 741 .. >>>>> [ RES MEM : 25.095531 GB ] [ VIRT MEM : 32.109844 GB ] <<<<< .. .. >>>>> [ WALL TIME: 863.682850 s ] [ CPU TIME: 53162.950315 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2933 * Number of threads for diagonalization 72 * Memory(Gb) 0.7397480309009552E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -153.9723332286 0.000082 0.226E-01 2 -154.0260782776 0.000010 0.190E-02 3 -154.0269727488 0.000003 0.112E-03 4 -154.0270923655 0.000001 0.370E-05 5 -154.0270979456 0.000000 0.219E-06 6 -154.0270982219 0.000000 0.785E-08 7 -154.0270982345 0.000000 0.175E-09 8 -154.0270982348 -0.000000 0.510E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 25.087395 GB ] [ VIRT MEM : 32.101280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 863.757661 s ] [ CPU TIME: 53168.045145 s ] <<<<< .. .. >>>>> [ RES MEM : 25.087395 GB ] [ VIRT MEM : 32.101280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 863.758013 s ] [ CPU TIME: 53168.070200 s ] <<<<< .. * Energy of state 1 -154.0270982348342 * S^2 of state 1 -0.2086977014895914E-11 * Saved determinants 2933 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.089191 GB ] [ VIRT MEM : 32.105190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 864.082495 s ] [ CPU TIME: 53186.897032 s ] <<<<< .. * Number of generators 2931 .. >>>>> [ RES MEM : 25.089191 GB ] [ VIRT MEM : 32.105190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 864.082795 s ] [ CPU TIME: 53186.918445 s ] <<<<< .. * Number of selectors 2931 * Number of comb teeth 79 * pt2_n_tasks_max 1 * PT2 Energy denominator -154.0270982348342 .. >>>>> [ RES MEM : 25.089191 GB ] [ VIRT MEM : 32.105190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 864.092668 s ] [ CPU TIME: 53187.616164 s ] <<<<< .. * Number of generators 2931 .. >>>>> [ RES MEM : 25.089191 GB ] [ VIRT MEM : 32.105190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 864.092974 s ] [ CPU TIME: 53187.637876 s ] <<<<< .. * Number of selectors 2931 * Number of comb teeth 79 * pt2_n_tasks_max 1 * Number of tasks 2931 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1106921746209264 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.4071806023 0.190E-03 1.6480777178 0.0983003380 178.6341 20 -154.4067168716 0.114E-03 1.6460030728 0.0981700696 184.5953 21 -154.4066921404 0.111E-03 1.6459274305 0.0981627641 185.9812 ========== ================= =========== =============== =============== ================= n_d = 2933 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.058033 GB ] [ VIRT MEM : 32.064434 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1050.115742 s ] [ CPU TIME: 66301.117580 s ] <<<<< .. * Number of generators 2931 .. >>>>> [ RES MEM : 25.058033 GB ] [ VIRT MEM : 32.064434 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1050.115993 s ] [ CPU TIME: 66301.134193 s ] <<<<< .. * Number of selectors 2931 * Number of comb teeth 79 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.4896939718354530 Summary at N_det = 2933 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.02709823 # PT2 -0.37958771 0.00010633 # rPT2 -0.34565960 0.00009683 # # E+PT2 -154.40668594 0.00010633 # E+rPT2 -154.37275783 0.00009683 # ============ ============================= N_det = 2933 N_states = 1 N_sop = 660 * State 1 < S^2 > = -2.086977014895914E-012 E = -154.027098234834 Variance = 1.64607072626623 PT norm = 0.313296490890697 PT2 = -0.379587707849710 rPT2 = -0.345659596858243 E+PT2 = -154.406685942684 +/- 1.063308648241252E-004 E+rPT2 = -154.372757831692 +/- 9.682685479174577E-005 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.303882295662 Vee = 148.870653302597 Vecp = 0.000000000000000E+000 T = 153.882660951279 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3943 -154.41701519 -0.4393 -154.41616237 -0.4814 -154.41158755 -0.5135 -154.40979526 -0.5362 -154.41067102 -0.5543 -154.41184831 -0.5657 -154.41405459 =========== =================== * Number of unique alpha determinants 1347 * Number of unique beta determinants 1347 .. >>>>> [ RES MEM : 25.053020 GB ] [ VIRT MEM : 32.058506 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1050.230741 s ] [ CPU TIME: 66308.570447 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5871 * Number of threads for diagonalization 72 * Memory(Gb) 0.1405933499336243E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.0271340825 0.000021 0.203E-01 2 -154.0835010505 0.000004 0.107E-02 3 -154.0842560469 0.000001 0.114E-03 4 -154.0843585263 0.000000 0.234E-05 5 -154.0843624272 0.000000 0.138E-06 6 -154.0843626512 0.000000 0.730E-08 7 -154.0843626649 0.000000 0.334E-09 8 -154.0843626656 0.000000 0.125E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 25.059353 GB ] [ VIRT MEM : 32.063778 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1050.486115 s ] [ CPU TIME: 66326.389161 s ] <<<<< .. .. >>>>> [ RES MEM : 25.057819 GB ] [ VIRT MEM : 32.061142 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1050.486648 s ] [ CPU TIME: 66326.427090 s ] <<<<< .. * Energy of state 1 -154.0843626655511 * S^2 of state 1 0.7562686792227143E-11 * Saved determinants 5871 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.057819 GB ] [ VIRT MEM : 32.061142 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1050.797288 s ] [ CPU TIME: 66339.520781 s ] <<<<< .. * Number of generators 5861 .. >>>>> [ RES MEM : 25.057819 GB ] [ VIRT MEM : 32.061142 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1050.797585 s ] [ CPU TIME: 66339.542028 s ] <<<<< .. * Number of selectors 5861 * Number of comb teeth 92 * pt2_n_tasks_max 1 * PT2 Energy denominator -154.0843626655511 .. >>>>> [ RES MEM : 25.056084 GB ] [ VIRT MEM : 32.060524 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1050.808266 s ] [ CPU TIME: 66340.275579 s ] <<<<< .. * Number of generators 5861 .. >>>>> [ RES MEM : 25.056084 GB ] [ VIRT MEM : 32.060524 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1050.808559 s ] [ CPU TIME: 66340.296372 s ] <<<<< .. * Number of selectors 5861 * Number of comb teeth 92 * pt2_n_tasks_max 1 * Number of tasks 5861 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1806003953143954 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3999717954 0.747E-03 1.4703023219 0.0749416691 349.3961 34 -154.4000025915 0.110E-03 1.4711577026 0.0749084954 351.8078 35 -154.3999922384 0.109E-03 1.4710668197 0.0749073916 356.7115 36 -154.3999972642 0.118E-03 1.4711065261 0.0749081814 363.3365 ========== ================= =========== =============== =============== ================= n_d = 5871 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.211086 GB ] [ VIRT MEM : 32.203342 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1416.631809 s ] [ CPU TIME: 92556.756991 s ] <<<<< .. * Number of generators 5861 .. >>>>> [ RES MEM : 25.211086 GB ] [ VIRT MEM : 32.203342 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1416.632116 s ] [ CPU TIME: 92556.780269 s ] <<<<< .. * Number of selectors 5861 * Number of comb teeth 92 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5698413844909012 Summary at N_det = 5871 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.08436267 # PT2 -0.31561113 0.00010952 # rPT2 -0.29361764 0.00010189 # # E+PT2 -154.39997379 0.00010952 # E+rPT2 -154.37798031 0.00010189 # ============ ============================= N_det = 5871 N_states = 1 N_sop = 1265 * State 1 < S^2 > = 7.562686792227143E-012 E = -154.084362665551 Variance = 1.47095081059692 PT norm = 0.273688129275503 PT2 = -0.315611127311783 rPT2 = -0.293617641471550 E+PT2 = -154.399973792863 +/- 1.095220553772197E-004 E+rPT2 = -154.377980307023 +/- 1.018899677678608E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.356056840506 Vee = 148.812387086683 Vecp = 0.000000000000000E+000 T = 153.935837281320 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3457 -154.40744520 -0.3943 -154.41155205 -0.4393 -154.41286240 -0.4814 -154.41106206 -0.5135 -154.41005626 -0.5362 -154.41058268 -0.5543 -154.41136640 =========== =================== * Number of unique alpha determinants 2419 * Number of unique beta determinants 2419 .. >>>>> [ RES MEM : 25.213001 GB ] [ VIRT MEM : 32.199432 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1416.739478 s ] [ CPU TIME: 92564.338071 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 11744 * Number of threads for diagonalization 72 * Memory(Gb) 0.2674017846584320E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.0843913788 0.000015 0.171E-01 2 -154.1393482616 0.000003 0.897E-03 3 -154.1401681471 0.000001 0.128E-03 4 -154.1402904607 0.000000 0.320E-05 5 -154.1402961598 0.000000 0.231E-06 6 -154.1402965151 0.000000 0.131E-07 7 -154.1402965384 0.000000 0.690E-09 8 -154.1402965398 0.000000 0.309E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 25.224888 GB ] [ VIRT MEM : 32.212589 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1417.120117 s ] [ CPU TIME: 92591.297020 s ] <<<<< .. .. >>>>> [ RES MEM : 25.221729 GB ] [ VIRT MEM : 32.207329 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1417.120995 s ] [ CPU TIME: 92591.359597 s ] <<<<< .. * Energy of state 1 -154.1402965397545 * S^2 of state 1 0.2369096426170144E-10 * Saved determinants 11744 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.216625 GB ] [ VIRT MEM : 32.199432 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1417.603526 s ] [ CPU TIME: 92609.504224 s ] <<<<< .. * Number of generators 11732 .. >>>>> [ RES MEM : 25.216625 GB ] [ VIRT MEM : 32.199432 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1417.603872 s ] [ CPU TIME: 92609.529000 s ] <<<<< .. * Number of selectors 11732 * Number of comb teeth 100 * pt2_n_tasks_max 2 * PT2 Energy denominator -154.1402965397545 .. >>>>> [ RES MEM : 25.219658 GB ] [ VIRT MEM : 32.202950 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1417.618152 s ] [ CPU TIME: 92610.539865 s ] <<<<< .. * Number of generators 11732 .. >>>>> [ RES MEM : 25.219658 GB ] [ VIRT MEM : 32.202950 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1417.618468 s ] [ CPU TIME: 92610.563092 s ] <<<<< .. * Number of selectors 11732 * Number of comb teeth 100 * pt2_n_tasks_max 2 * Number of tasks 12051 * Number of fragmented tasks 319 * Number of threads for PT2 72 * Memory (Gb) 0.3203820721805096 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3956706181 0.318E-03 1.2806640664 0.0558001654 347.8799 19 -154.3954184995 0.263E-03 1.2772606780 0.0558309099 355.1291 20 -154.3955132610 0.226E-03 1.2782293752 0.0558331373 369.3088 ========== ================= =========== =============== =============== ================= n_d = 11744 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.444027 GB ] [ VIRT MEM : 32.413647 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1795.494566 s ] [ CPU TIME: 119714.996220 s ] <<<<< .. * Number of generators 11732 .. >>>>> [ RES MEM : 25.444027 GB ] [ VIRT MEM : 32.413647 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1795.494899 s ] [ CPU TIME: 119715.020331 s ] <<<<< .. * Number of selectors 11732 * Number of comb teeth 100 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.6479052431579693 Summary at N_det = 11744 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.14029654 # PT2 -0.25527232 0.00022243 # rPT2 -0.24177241 0.00021066 # # E+PT2 -154.39556886 0.00022243 # E+rPT2 -154.38206895 0.00021066 # ============ ============================= N_det = 11744 N_states = 1 N_sop = 2474 * State 1 < S^2 > = 2.369096426170144E-011 E = -154.140296539755 Variance = 1.27870349764487 PT norm = 0.236299155448768 PT2 = -0.255272321922545 rPT2 = -0.241772405777806 E+PT2 = -154.395568861677 +/- 2.224265484043863E-004 E+rPT2 = -154.382068945532 +/- 2.106636603278081E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.373491863181 Vee = 148.742945610919 Vecp = 0.000000000000000E+000 T = 153.966779905555 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2936 -154.40113569 -0.3457 -154.40392635 -0.3943 -154.40721814 -0.4393 -154.40905510 -0.4814 -154.40869854 -0.5135 -154.40840049 -0.5362 -154.40893927 =========== =================== * Number of unique alpha determinants 4541 * Number of unique beta determinants 4541 .. >>>>> [ RES MEM : 25.448074 GB ] [ VIRT MEM : 32.413647 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1795.685444 s ] [ CPU TIME: 119728.555223 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 23489 * Number of threads for diagonalization 72 * Memory(Gb) 0.5200014263391495E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1402976399 0.000001 0.125E-01 2 -154.1863730769 0.000001 0.532E-03 3 -154.1871401343 0.000000 0.117E-03 4 -154.1872358345 0.000000 0.314E-05 5 -154.1872425903 0.000000 0.195E-06 6 -154.1872429652 0.000000 0.164E-07 7 -154.1872429968 0.000000 0.114E-08 8 -154.1872429994 0.000000 0.783E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 25.471931 GB ] [ VIRT MEM : 32.440399 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1796.671348 s ] [ CPU TIME: 119799.360753 s ] <<<<< .. .. >>>>> [ RES MEM : 25.451992 GB ] [ VIRT MEM : 32.413647 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1796.674331 s ] [ CPU TIME: 119799.575493 s ] <<<<< .. * Energy of state 1 -154.1872429993915 * S^2 of state 1 0.9312606448581053E-11 * Saved determinants 23489 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.455891 GB ] [ VIRT MEM : 32.413647 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1797.503745 s ] [ CPU TIME: 119833.520357 s ] <<<<< .. * Number of generators 23431 .. >>>>> [ RES MEM : 25.455891 GB ] [ VIRT MEM : 32.413647 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1797.504120 s ] [ CPU TIME: 119833.547577 s ] <<<<< .. * Number of selectors 23431 * Number of comb teeth 100 * pt2_n_tasks_max 3 * PT2 Energy denominator -154.1872429993915 .. >>>>> [ RES MEM : 25.461975 GB ] [ VIRT MEM : 32.420650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1797.522992 s ] [ CPU TIME: 119834.902433 s ] <<<<< .. * Number of generators 23431 .. >>>>> [ RES MEM : 25.461975 GB ] [ VIRT MEM : 32.420650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1797.523333 s ] [ CPU TIME: 119834.927690 s ] <<<<< .. * Number of selectors 23431 * Number of comb teeth 100 * pt2_n_tasks_max 3 * Number of tasks 24113 * Number of fragmented tasks 341 * Number of threads for PT2 72 * Memory (Gb) 0.5998832410946489 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3922638653 0.710E-03 1.0922504343 0.0419369340 465.3763 19 -154.3930595718 0.284E-03 1.0962320738 0.0420844579 499.3719 20 -154.3930325374 0.271E-03 1.0959524985 0.0420819050 503.3365 21 -154.3930021644 0.267E-03 1.0958262442 0.0420727159 505.4570 22 -154.3929619823 0.258E-03 1.0956636954 0.0420625612 520.5108 23 -154.3930734469 0.271E-03 1.0963725643 0.0420799944 528.9923 24 -154.3930949628 0.251E-03 1.0966229737 0.0420801989 540.8927 ========== ================= =========== =============== =============== ================= n_d = 23489 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.881187 GB ] [ VIRT MEM : 32.755287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2345.096563 s ] [ CPU TIME: 159117.656905 s ] <<<<< .. * Number of generators 23431 .. >>>>> [ RES MEM : 25.881187 GB ] [ VIRT MEM : 32.755287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2345.096913 s ] [ CPU TIME: 159117.682348 s ] <<<<< .. * Number of selectors 23431 * Number of comb teeth 100 * pt2_n_tasks_max 3 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7134543165641264 Summary at N_det = 23489 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.18724300 # PT2 -0.20585196 0.00025092 # rPT2 -0.19753946 0.00024079 # # E+PT2 -154.39309496 0.00025092 # E+rPT2 -154.38478246 0.00024079 # ============ ============================= N_det = 23489 N_states = 1 N_sop = 4865 * State 1 < S^2 > = 9.312606448581053E-012 E = -154.187242999392 Variance = 1.09662297365501 PT norm = 0.205134587184010 PT2 = -0.205851963378456 rPT2 = -0.197539463472982 E+PT2 = -154.393094962770 +/- 2.509175492064178E-004 E+rPT2 = -154.384782462865 +/- 2.407852576808547E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.383578289624 Vee = 148.681514037232 Vecp = 0.000000000000000E+000 T = 153.991351446049 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2418 -154.39690073 -0.2936 -154.39896329 -0.3457 -154.40129967 -0.3943 -154.40400580 -0.4393 -154.40584836 -0.4814 -154.40613426 -0.5135 -154.40624947 =========== =================== * Number of unique alpha determinants 8781 * Number of unique beta determinants 8781 .. >>>>> [ RES MEM : 25.890144 GB ] [ VIRT MEM : 32.755287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2345.628931 s ] [ CPU TIME: 159155.617477 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 46982 * Number of threads for diagonalization 72 * Memory(Gb) 0.1025057956576347 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1872470634 0.000002 0.835E-02 2 -154.2217346893 0.000001 0.285E-03 3 -154.2223964178 0.000000 0.554E-04 4 -154.2224476179 0.000000 0.392E-05 5 -154.2224541320 0.000000 0.298E-06 6 -154.2224547898 0.000000 0.379E-07 7 -154.2224548904 0.000000 0.665E-08 8 -154.2224549110 0.000000 0.107E-08 9 -154.2224549145 0.000000 0.165E-09 10 -154.2224549150 0.000000 0.238E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 25.946960 GB ] [ VIRT MEM : 32.822529 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2349.682758 s ] [ CPU TIME: 159446.753598 s ] <<<<< .. .. >>>>> [ RES MEM : 25.924042 GB ] [ VIRT MEM : 32.790295 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2349.686426 s ] [ CPU TIME: 159447.017595 s ] <<<<< .. * Energy of state 1 -154.2224549149610 * S^2 of state 1 0.2683951083135415E-11 * Saved determinants 46982 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.906078 GB ] [ VIRT MEM : 32.768806 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2350.966690 s ] [ CPU TIME: 159492.964688 s ] <<<<< .. * Number of generators 46846 .. >>>>> [ RES MEM : 25.906078 GB ] [ VIRT MEM : 32.768806 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2350.967155 s ] [ CPU TIME: 159492.998539 s ] <<<<< .. * Number of selectors 46846 * Number of comb teeth 100 * pt2_n_tasks_max 5 * PT2 Energy denominator -154.2224549149610 .. >>>>> [ RES MEM : 25.916092 GB ] [ VIRT MEM : 32.779301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2350.998948 s ] [ CPU TIME: 159495.281234 s ] <<<<< .. * Number of generators 46846 .. >>>>> [ RES MEM : 25.916092 GB ] [ VIRT MEM : 32.779301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2350.999339 s ] [ CPU TIME: 159495.310202 s ] <<<<< .. * Number of selectors 46846 * Number of comb teeth 100 * pt2_n_tasks_max 5 * Number of tasks 52611 * Number of fragmented tasks 4739 * Number of threads for PT2 72 * Memory (Gb) 1.158957341387868 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3903146152 0.108E-02 0.9380605878 0.0326826789 551.6133 13 -154.3918643070 0.492E-03 0.9438161356 0.0330660552 557.2092 14 -154.3918840320 0.456E-03 0.9439656097 0.0330683324 569.4111 15 -154.3917859304 0.405E-03 0.9436158641 0.0330407654 593.7602 17 -154.3917504335 0.356E-03 0.9432325137 0.0330402659 615.2231 18 -154.3917378191 0.345E-03 0.9433111061 0.0330319839 640.6133 19 -154.3916612013 0.335E-03 0.9428874448 0.0330186659 684.5751 20 -154.3916498643 0.321E-03 0.9429464616 0.0330111311 706.8522 23 -154.3914551500 0.274E-03 0.9419788282 0.0329687496 726.5234 ========== ================= =========== =============== =============== ================= n_d = 46982 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 26.909397 GB ] [ VIRT MEM : 33.623688 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3092.544132 s ] [ CPU TIME: 212698.616089 s ] <<<<< .. * Number of generators 46846 .. >>>>> [ RES MEM : 26.909397 GB ] [ VIRT MEM : 33.623688 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3092.544532 s ] [ CPU TIME: 212698.645484 s ] <<<<< .. * Number of selectors 46846 * Number of comb teeth 100 * pt2_n_tasks_max 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7631162527181412 Summary at N_det = 46982 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.22245491 # PT2 -0.16900024 0.00027374 # rPT2 -0.16360634 0.00026500 # # E+PT2 -154.39145515 0.00027374 # E+rPT2 -154.38606125 0.00026500 # ============ ============================= N_det = 46982 N_states = 1 N_sop = 9280 * State 1 < S^2 > = 2.683951083135415E-012 E = -154.222454914961 Variance = 0.941978828173847 PT norm = 0.181572987063293 PT2 = -0.169000235059581 rPT2 = -0.163606338642807 E+PT2 = -154.391455150021 +/- 2.737368791322253E-004 E+rPT2 = -154.386061253604 +/- 2.650001553580274E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.375531607219 Vee = 148.620365389607 Vecp = 0.000000000000000E+000 T = 154.009241495700 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1975 -154.39222686 -0.2418 -154.39467087 -0.2936 -154.39681483 -0.3457 -154.39898318 -0.3943 -154.40136059 -0.4393 -154.40312740 -0.4814 -154.40371583 =========== =================== * Number of unique alpha determinants 17112 * Number of unique beta determinants 17112 .. >>>>> [ RES MEM : 26.933590 GB ] [ VIRT MEM : 33.647148 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3094.108538 s ] [ CPU TIME: 212810.271708 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 94001 * Number of threads for diagonalization 72 * Memory(Gb) 0.2028809078037739 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.2224551728 0.000000 0.562E-02 2 -154.2471753637 0.000001 0.248E-03 3 -154.2477915934 0.000000 0.219E-04 4 -154.2478441762 0.000000 0.348E-05 5 -154.2478510332 0.000000 0.465E-06 6 -154.2478519121 0.000000 0.540E-07 7 -154.2478520437 0.000000 0.467E-08 8 -154.2478520568 0.000000 0.464E-09 9 -154.2478520582 0.000000 0.526E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 27.040092 GB ] [ VIRT MEM : 33.770432 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3106.772876 s ] [ CPU TIME: 213719.825748 s ] <<<<< .. .. >>>>> [ RES MEM : 26.998119 GB ] [ VIRT MEM : 33.706459 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3106.778801 s ] [ CPU TIME: 213720.252838 s ] <<<<< .. * Energy of state 1 -154.2478520582279 * S^2 of state 1 0.1266614689371153E-10 * Saved determinants 94001 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 26.952007 GB ] [ VIRT MEM : 33.658352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3109.031681 s ] [ CPU TIME: 213786.203925 s ] <<<<< .. * Number of generators 93512 .. >>>>> [ RES MEM : 26.952007 GB ] [ VIRT MEM : 33.658352 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3109.032223 s ] [ CPU TIME: 213786.242888 s ] <<<<< .. * Number of selectors 93512 * Number of comb teeth 100 * pt2_n_tasks_max 10 * PT2 Energy denominator -154.2478520582279 .. >>>>> [ RES MEM : 26.984413 GB ] [ VIRT MEM : 33.686680 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3109.092414 s ] [ CPU TIME: 213790.505013 s ] <<<<< .. * Number of generators 93512 .. >>>>> [ RES MEM : 26.984413 GB ] [ VIRT MEM : 33.686680 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3109.093034 s ] [ CPU TIME: 213790.549518 s ] <<<<< .. * Number of selectors 93512 * Number of comb teeth 100 * pt2_n_tasks_max 10 * Number of tasks 107377 * Number of fragmented tasks 5676 * Number of threads for PT2 72 * Memory (Gb) 2.277922199070454 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3890773668 0.175E-02 0.8153639414 0.0265896897 485.5392 6 -154.3903557692 0.103E-02 0.8224049250 0.0268483642 531.4083 7 -154.3903368904 0.902E-03 0.8215733674 0.0268712549 572.2016 8 -154.3901070883 0.804E-03 0.8197946103 0.0268404103 626.7256 9 -154.3901883667 0.749E-03 0.8195474091 0.0268696122 656.0797 10 -154.3901251526 0.659E-03 0.8189698474 0.0268590209 757.3588 12 -154.3901880747 0.558E-03 0.8197255283 0.0268690811 761.7436 13 -154.3901548022 0.513E-03 0.8197820120 0.0268565305 779.4617 14 -154.3902221421 0.500E-03 0.8207534955 0.0268483347 837.5716 15 -154.3901266656 0.475E-03 0.8198198242 0.0268429813 882.1026 18 -154.3904642465 0.443E-03 0.8208612870 0.0269246251 888.7678 19 -154.3905157886 0.422E-03 0.8212615085 0.0269327926 932.6056 20 -154.3905574905 0.399E-03 0.8210653281 0.0269571057 987.0046 22 -154.3905129849 0.374E-03 0.8207160669 0.0269491241 1022.2297 23 -154.3905773583 0.363E-03 0.8211039960 0.0269615267 1047.3399 24 -154.3904874513 0.359E-03 0.8205963844 0.0269465263 1058.1086 26 -154.3903905924 0.323E-03 0.8197481057 0.0269345588 1155.3526 28 -154.3905206061 0.309E-03 0.8203129221 0.0269615826 1193.4086 29 -154.3904892211 0.279E-03 0.8201470441 0.0269584576 1229.7726 31 -154.3905765089 0.280E-03 0.8207718266 0.0269720071 1265.7354 32 -154.3904759233 0.290E-03 0.8200889782 0.0269565958 1298.8115 ========== ================= =========== =============== =============== ================= n_d = 94001 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 28.151791 GB ] [ VIRT MEM : 34.565804 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4408.342153 s ] [ CPU TIME: 306997.943867 s ] <<<<< .. * Number of generators 93512 .. >>>>> [ RES MEM : 28.151791 GB ] [ VIRT MEM : 34.565804 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4408.342660 s ] [ CPU TIME: 306997.980612 s ] <<<<< .. * Number of selectors 93512 * Number of comb teeth 100 * pt2_n_tasks_max 10 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7990227577614317 Summary at N_det = 94001 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.24785206 # PT2 -0.14270516 0.00028621 # rPT2 -0.13895752 0.00027869 # # E+PT2 -154.39055722 0.00028621 # E+rPT2 -154.38680957 0.00027869 # ============ ============================= N_det = 94001 N_states = 1 N_sop = 17235 * State 1 < S^2 > = 1.266614689371153E-011 E = -154.247852058228 Variance = 0.820572937451977 PT norm = 0.164224695447709 PT2 = -0.142705164896991 rPT2 = -0.138957515364329 E+PT2 = -154.390557223125 +/- 2.862056244417534E-004 E+rPT2 = -154.386809573592 +/- 2.786894397580484E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.405310658255 Vee = 148.586327826683 Vecp = 0.000000000000000E+000 T = 154.047660966392 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1636 -154.39102822 -0.1975 -154.39168398 -0.2418 -154.39349317 -0.2936 -154.39539184 -0.3457 -154.39733837 -0.3943 -154.39944006 -0.4393 -154.40108069 =========== =================== * Number of unique beta determinants 32481 * Number of unique alpha determinants 32481 .. >>>>> [ RES MEM : 28.287685 GB ] [ VIRT MEM : 34.727150 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4413.240361 s ] [ CPU TIME: 307348.966974 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 188005 * Number of threads for diagonalization 72 * Memory(Gb) 0.3976854607462883 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.2478522039 0.000000 0.395E-02 2 -154.2653185958 0.000001 0.287E-03 3 -154.2658530807 0.000000 0.481E-04 4 -154.2659402298 0.000000 0.121E-04 5 -154.2659610682 0.000000 0.226E-05 6 -154.2659649973 0.000000 0.193E-06 7 -154.2659656320 0.000000 0.205E-07 8 -154.2659656903 0.000000 0.267E-08 9 -154.2659656973 0.000000 0.385E-09 10 -154.2659656984 0.000000 0.553E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 28.486198 GB ] [ VIRT MEM : 34.963745 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4458.536519 s ] [ CPU TIME: 310588.618624 s ] <<<<< .. .. >>>>> [ RES MEM : 28.393879 GB ] [ VIRT MEM : 34.836784 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4458.551484 s ] [ CPU TIME: 310589.693837 s ] <<<<< .. * Energy of state 1 -154.2659656983578 * S^2 of state 1 0.1847684696791703E-10 * Saved determinants 188005 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 28.280415 GB ] [ VIRT MEM : 34.721455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4462.688391 s ] [ CPU TIME: 310680.067317 s ] <<<<< .. * Number of generators 186737 .. >>>>> [ RES MEM : 28.280415 GB ] [ VIRT MEM : 34.721455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4462.689144 s ] [ CPU TIME: 310680.121943 s ] <<<<< .. * Number of selectors 186737 * Number of comb teeth 100 * pt2_n_tasks_max 19 * PT2 Energy denominator -154.2659656983578 .. >>>>> [ RES MEM : 28.344521 GB ] [ VIRT MEM : 34.786663 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4462.829080 s ] [ CPU TIME: 310690.171675 s ] <<<<< .. * Number of generators 186737 .. >>>>> [ RES MEM : 28.344521 GB ] [ VIRT MEM : 34.786663 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4462.829811 s ] [ CPU TIME: 310690.223899 s ] <<<<< .. * Number of selectors 186737 * Number of comb teeth 100 * pt2_n_tasks_max 19 * Number of tasks 211901 * Number of fragmented tasks 6503 * Number of threads for PT2 72 * Memory (Gb) 4.515004150532186 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3911437593 0.449E-03 0.7399399056 0.0229609934 583.2394 4 -154.3902073539 0.102E-02 0.7344800071 0.0227812795 667.8674 5 -154.3905787985 0.880E-03 0.7347443610 0.0228952360 751.5774 6 -154.3906788113 0.717E-03 0.7356256010 0.0229005240 865.8064 8 -154.3906781014 0.599E-03 0.7363957789 0.0228787354 1012.2055 9 -154.3903655186 0.658E-03 0.7342604384 0.0228276979 1088.4894 12 -154.3903215467 0.489E-03 0.7344318970 0.0228085075 1096.5632 13 -154.3903097365 0.449E-03 0.7342488461 0.0228107793 1148.0924 14 -154.3901762358 0.437E-03 0.7334265649 0.0227915588 1243.3854 15 -154.3904143604 0.473E-03 0.7349474115 0.0228331428 1279.3027 18 -154.3903705122 0.422E-03 0.7337065708 0.0228496764 1329.2354 19 -154.3903221747 0.402E-03 0.7330747119 0.0228518488 1416.7714 20 -154.3903302450 0.377E-03 0.7331980524 0.0228487269 1455.8463 21 -154.3902332907 0.372E-03 0.7323516224 0.0228378585 1471.0726 22 -154.3902413863 0.354E-03 0.7325378815 0.0228350748 1539.2556 24 -154.3902845062 0.317E-03 0.7322373611 0.0228615216 1625.1635 27 -154.3901393248 0.321E-03 0.7312383937 0.0228428406 1664.7655 28 -154.3901501337 0.309E-03 0.7312980179 0.0228435575 1701.5405 29 -154.3902482059 0.303E-03 0.7320326666 0.0228572907 1764.9819 30 -154.3901768803 0.303E-03 0.7315561616 0.0228488034 1846.6356 32 -154.3901239562 0.281E-03 0.7312704487 0.0228383483 1858.7225 33 -154.3901808352 0.278E-03 0.7316856554 0.0228460487 1878.4524 34 -154.3901655690 0.274E-03 0.7317905274 0.0228379214 1970.4414 35 -154.3901458292 0.266E-03 0.7317559403 0.0228330686 1985.8365 36 -154.3901122203 0.263E-03 0.7316112008 0.0228256082 2021.5355 37 -154.3901492312 0.259E-03 0.7320635179 0.0228262887 2025.5204 39 -154.3901301434 0.239E-03 0.7320535300 0.0228206330 2125.8584 41 -154.3902406976 0.226E-03 0.7331214825 0.0228298101 2134.3886 42 -154.3902506542 0.221E-03 0.7331612283 0.0228319996 2197.6512 43 -154.3902495027 0.216E-03 0.7332723218 0.0228288316 2372.8303 ========== ================= =========== =============== =============== ================= n_d = 188005 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 30.193653 GB ] [ VIRT MEM : 36.082703 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6836.434540 s ] [ CPU TIME: 480983.519425 s ] <<<<< .. * Number of generators 186737 .. >>>>> [ RES MEM : 30.193653 GB ] [ VIRT MEM : 36.082703 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6836.435275 s ] [ CPU TIME: 480983.571961 s ] <<<<< .. * Number of selectors 186737 * Number of comb teeth 100 * pt2_n_tasks_max 19 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8244267750422062 Summary at N_det = 188005 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.26596570 # PT2 -0.12428380 0.00021556 # rPT2 -0.12150988 0.00021075 # # E+PT2 -154.39024950 0.00021556 # E+rPT2 -154.38747557 0.00021075 # ============ ============================= N_det = 188005 N_states = 1 N_sop = 30646 * State 1 < S^2 > = 1.847684696791703E-011 E = -154.265965698358 Variance = 0.733272321760946 PT norm = 0.151092129517828 PT2 = -0.124283804328350 rPT2 = -0.121509875834907 E+PT2 = -154.390249502686 +/- 2.155616659144294E-004 E+rPT2 = -154.387475574193 +/- 2.107504787255148E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.427227808400 Vee = 148.561483542544 Vecp = 0.000000000000000E+000 T = 154.076308760546 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1390 -154.39211377 -0.1636 -154.39150109 -0.1975 -154.39171929 -0.2418 -154.39302122 -0.2936 -154.39461312 -0.3457 -154.39631839 -0.3943 -154.39817233 =========== =================== * Number of unique beta determinants 59455 * Number of unique alpha determinants 59455 .. >>>>> [ RES MEM : 30.274330 GB ] [ VIRT MEM : 36.218536 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6850.863971 s ] [ CPU TIME: 482008.967453 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 376044 * Number of threads for diagonalization 72 * Memory(Gb) 0.7701587378978729 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.2659657055 0.000000 0.298E-02 2 -154.2791530430 0.000000 0.272E-03 3 -154.2795747319 0.000000 0.610E-04 4 -154.2796756234 0.000001 0.131E-04 5 -154.2797081431 0.000000 0.293E-05 6 -154.2797153846 0.000000 0.489E-06 7 -154.2797168401 0.000000 0.663E-07 8 -154.2797170051 0.000000 0.732E-08 9 -154.2797170267 0.000000 0.116E-08 10 -154.2797170298 0.000000 0.203E-09 11 -154.2797170303 0.000000 0.339E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 30.695705 GB ] [ VIRT MEM : 36.699169 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7004.227607 s ] [ CPU TIME: 492832.707531 s ] <<<<< .. .. >>>>> [ RES MEM : 30.326088 GB ] [ VIRT MEM : 36.277771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7004.271775 s ] [ CPU TIME: 492835.880428 s ] <<<<< .. * Energy of state 1 -154.2797170303456 * S^2 of state 1 0.1421920997607950E-10 * Saved determinants 376044 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 30.329739 GB ] [ VIRT MEM : 36.277771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7012.161694 s ] [ CPU TIME: 492977.121007 s ] <<<<< .. * Number of generators 373120 .. >>>>> [ RES MEM : 30.329739 GB ] [ VIRT MEM : 36.277771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7012.162888 s ] [ CPU TIME: 492977.207363 s ] <<<<< .. * Number of selectors 373120 * Number of comb teeth 100 * pt2_n_tasks_max 38 * PT2 Energy denominator -154.2797170303456 .. >>>>> [ RES MEM : 30.423683 GB ] [ VIRT MEM : 36.358337 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7012.440622 s ] [ CPU TIME: 492997.153564 s ] <<<<< .. * Number of generators 373120 .. >>>>> [ RES MEM : 30.423683 GB ] [ VIRT MEM : 36.358337 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7012.441766 s ] [ CPU TIME: 492997.236283 s ] <<<<< .. * Number of selectors 373120 * Number of comb teeth 100 * pt2_n_tasks_max 38 * Number of tasks 421750 * Number of fragmented tasks 7230 * Number of threads for PT2 72 * Memory (Gb) 8.989939802885056 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3923119561 0.314E-02 0.6772625572 0.0202136127 972.1080 4 -154.3915311582 0.225E-02 0.6727629395 0.0200690321 1158.8320 6 -154.3914438438 0.169E-02 0.6721682821 0.0200620332 1270.3351 7 -154.3918581783 0.150E-02 0.6739655065 0.0201539037 1388.8069 8 -154.3915535105 0.133E-02 0.6722710437 0.0200919234 1464.8188 9 -154.3914387425 0.116E-02 0.6714624893 0.0200767495 1656.1301 12 -154.3917857315 0.858E-03 0.6742576612 0.0201171814 1718.8551 13 -154.3917192646 0.790E-03 0.6739183207 0.0201038865 1729.9631 14 -154.3917252094 0.730E-03 0.6742934125 0.0200919677 1951.6533 15 -154.3916410150 0.699E-03 0.6741717913 0.0200660560 1954.9930 18 -154.3915134889 0.690E-03 0.6734934993 0.0200416277 2057.2679 19 -154.3916353081 0.664E-03 0.6741626200 0.0200636876 2357.2974 25 -154.3915967988 0.569E-03 0.6739652277 0.0200621506 2367.9690 27 -154.3914514057 0.574E-03 0.6731934651 0.0200319301 2583.1560 29 -154.3914118444 0.560E-03 0.6733649838 0.0200102914 2688.6531 30 -154.3914188458 0.541E-03 0.6732286592 0.0200159174 2739.1220 32 -154.3913505459 0.505E-03 0.6729904338 0.0200000983 2829.4450 34 -154.3913498194 0.474E-03 0.6729167104 0.0200004703 2944.9320 35 -154.3913457909 0.441E-03 0.6731051615 0.0199932743 2957.3580 37 -154.3913683941 0.415E-03 0.6734011666 0.0199931777 3175.1216 41 -154.3913033855 0.347E-03 0.6732389120 0.0199768561 3209.0551 42 -154.3912472596 0.348E-03 0.6730846299 0.0199616851 3303.3010 43 -154.3911777026 0.347E-03 0.6726961893 0.0199495785 3308.8692 44 -154.3912038340 0.344E-03 0.6731205328 0.0199469497 3350.4665 45 -154.3911650897 0.330E-03 0.6729168132 0.0199391132 3406.7280 47 -154.3912408061 0.332E-03 0.6732716461 0.0199545084 3689.9070 54 -154.3911589402 0.293E-03 0.6727398162 0.0199394631 3932.1983 64 -154.3911582100 0.259E-03 0.6725607660 0.0199445868 3998.2060 69 -154.3911355270 0.242E-03 0.6726970133 0.0199336089 4004.7890 70 -154.3912098354 0.250E-03 0.6731126945 0.0199472345 4019.7790 71 -154.3912112681 0.243E-03 0.6732249362 0.0199443834 4049.2810 73 -154.3911674918 0.239E-03 0.6729848973 0.0199355061 4184.4758 74 -154.3912067612 0.239E-03 0.6732813026 0.0199406292 4190.6970 78 -154.3910893901 0.229E-03 0.6725310762 0.0199221046 4236.6051 79 -154.3911194966 0.228E-03 0.6726988908 0.0199282960 4336.9890 81 -154.3911794129 0.227E-03 0.6729840926 0.0199404637 4372.0230 83 -154.3911856889 0.221E-03 0.6730296274 0.0199424251 4413.0230 84 -154.3911694220 0.219E-03 0.6728705090 0.0199409083 4441.7980 86 -154.3911958435 0.219E-03 0.6729158069 0.0199484229 4455.0821 87 -154.3912058617 0.217E-03 0.6729218833 0.0199517954 4582.8021 ========== ================= =========== =============== =============== ================= n_d = 376044 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 36.134186 GB ] [ VIRT MEM : 40.891388 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11596.943553 s ] [ CPU TIME: 821888.017227 s ] <<<<< .. * Number of generators 373120 .. >>>>> [ RES MEM : 36.134186 GB ] [ VIRT MEM : 40.891388 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11596.944722 s ] [ CPU TIME: 821888.101879 s ] <<<<< .. * Number of selectors 373120 * Number of comb teeth 100 * pt2_n_tasks_max 38 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8424326651861935 Summary at N_det = 376044 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.27971703 # PT2 -0.11147005 0.00021249 # rPT2 -0.10928971 0.00020833 # # E+PT2 -154.39118708 0.00021249 # E+rPT2 -154.38900674 0.00020833 # ============ ============================= N_det = 376044 N_states = 1 N_sop = 52943 * State 1 < S^2 > = 1.421920997607950E-011 E = -154.279717030346 Variance = 0.672736382745664 PT norm = 0.141244785780135 PT2 = -0.111470046438443 rPT2 = -0.109289707001238 E+PT2 = -154.391187076784 +/- 2.124882191904545E-004 E+rPT2 = -154.389006737347 +/- 2.083319775897282E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.433370619711 Vee = 148.534361114867 Vecp = 0.000000000000000E+000 T = 154.095822667546 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1215 -154.40270052 -0.1390 -154.39658945 -0.1636 -154.39401119 -0.1975 -154.39314885 -0.2418 -154.39368569 -0.2936 -154.39479619 -0.3457 -154.39616793 =========== =================== * Number of unique beta determinants 105990 * Number of unique alpha determinants 105990 .. >>>>> [ RES MEM : 36.237682 GB ] [ VIRT MEM : 41.176296 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11638.589564 s ] [ CPU TIME: 824780.268294 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 752090 * Number of threads for diagonalization 72 * Memory(Gb) 1.481233771890402 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.2797170709 0.000000 0.245E-02 2 -154.2906398778 0.000000 0.235E-03 3 -154.2909687301 0.000000 0.505E-04 4 -154.2910562137 0.000000 0.799E-05 5 -154.2910841164 0.000000 0.211E-05 6 -154.2910912063 0.000000 0.613E-06 7 -154.2910927937 0.000000 0.120E-06 8 -154.2910930972 0.000000 0.160E-07 9 -154.2910931454 0.000000 0.272E-08 10 -154.2910931531 0.000000 0.462E-09 11 -154.2910931545 0.000000 0.956E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 36.878376 GB ] [ VIRT MEM : 41.910889 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12088.844862 s ] [ CPU TIME: 855865.012599 s ] <<<<< .. .. >>>>> [ RES MEM : 36.138809 GB ] [ VIRT MEM : 41.069569 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12088.939839 s ] [ CPU TIME: 855870.428644 s ] <<<<< .. * Energy of state 1 -154.2910931545041 * S^2 of state 1 0.1290855495335410E-10 * Saved determinants 752090 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 36.004681 GB ] [ VIRT MEM : 40.934780 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12104.436542 s ] [ CPU TIME: 856119.616713 s ] <<<<< .. * Number of generators 744979 .. >>>>> [ RES MEM : 36.004681 GB ] [ VIRT MEM : 40.934780 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12104.438611 s ] [ CPU TIME: 856119.763631 s ] <<<<< .. * Number of selectors 744979 * Number of comb teeth 100 * pt2_n_tasks_max 75 * PT2 Energy denominator -154.2910931545041 .. >>>>> [ RES MEM : 36.322525 GB ] [ VIRT MEM : 41.254211 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12105.008539 s ] [ CPU TIME: 856158.754129 s ] <<<<< .. * Number of generators 744979 .. >>>>> [ RES MEM : 36.322525 GB ] [ VIRT MEM : 41.254211 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12105.010623 s ] [ CPU TIME: 856158.904376 s ] <<<<< .. * Number of selectors 744979 * Number of comb teeth 100 * pt2_n_tasks_max 75 * Number of tasks 826067 * Number of fragmented tasks 7832 * Number of threads for PT2 72 * Memory (Gb) 17.93898921210319 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3903871703 0.119E-02 0.6139415451 0.0173218648 2055.4336 6 -154.3903367453 0.627E-03 0.6155383606 0.0172592690 2184.0396 7 -154.3907337445 0.681E-03 0.6184831903 0.0173207877 2246.5416 8 -154.3910148106 0.655E-03 0.6191707174 0.0173904901 2398.3846 9 -154.3914561771 0.723E-03 0.6212166665 0.0174778114 2425.9436 10 -154.3916916641 0.718E-03 0.6231064742 0.0175084708 2450.3296 11 -154.3920292637 0.735E-03 0.6251811993 0.0175639839 2504.3576 12 -154.3921771480 0.673E-03 0.6256702678 0.0176021649 2843.7167 14 -154.3919940962 0.564E-03 0.6247574775 0.0175627382 2948.2258 15 -154.3922960192 0.626E-03 0.6264279307 0.0176152969 3062.3975 18 -154.3923467213 0.583E-03 0.6271028792 0.0176108012 3231.6025 19 -154.3921013640 0.604E-03 0.6255377730 0.0175713202 3365.7565 20 -154.3919094093 0.622E-03 0.6242132345 0.0175403562 3498.1926 21 -154.3918209473 0.598E-03 0.6240602536 0.0175134911 3507.0796 25 -154.3917507079 0.535E-03 0.6238719562 0.0174928603 3624.4808 27 -154.3916157689 0.485E-03 0.6229454432 0.0174727753 4086.2885 28 -154.3916184184 0.467E-03 0.6227584306 0.0174791974 4153.6356 30 -154.3916676260 0.435E-03 0.6230963543 0.0174859728 4346.9112 32 -154.3917032014 0.414E-03 0.6234867784 0.0174864637 4452.4736 34 -154.3916206444 0.393E-03 0.6228175834 0.0174752839 4639.6816 39 -154.3918328852 0.335E-03 0.6237782717 0.0175216423 4734.9035 41 -154.3917357769 0.311E-03 0.6229606399 0.0175124355 4991.7029 42 -154.3916939282 0.307E-03 0.6227743601 0.0175044231 4999.1389 43 -154.3916060977 0.312E-03 0.6221694873 0.0174897075 5051.4206 45 -154.3916268887 0.305E-03 0.6222152379 0.0174946930 5150.3926 47 -154.3916456481 0.294E-03 0.6221270890 0.0175038701 5334.9665 51 -154.3916044820 0.275E-03 0.6220637201 0.0174921022 5360.2576 52 -154.3916180031 0.270E-03 0.6219959858 0.0174982412 5401.6936 53 -154.3915656112 0.277E-03 0.6216899188 0.0174889309 5491.7526 55 -154.3915470251 0.263E-03 0.6216084284 0.0174846717 5540.8696 56 -154.3915156181 0.260E-03 0.6214510940 0.0174788936 5574.9303 58 -154.3915260359 0.257E-03 0.6213822633 0.0174840526 5652.8547 59 -154.3915429709 0.253E-03 0.6215057640 0.0174866018 5697.7757 61 -154.3915649889 0.246E-03 0.6216607647 0.0174894138 5706.4966 62 -154.3915799992 0.243E-03 0.6217904348 0.0174910343 5742.7471 63 -154.3916027868 0.240E-03 0.6217869058 0.0174986184 5907.4695 67 -154.3914716466 0.241E-03 0.6209380895 0.0174772904 5947.8935 68 -154.3914145005 0.244E-03 0.6206096149 0.0174670312 5996.2116 71 -154.3915149526 0.241E-03 0.6211768490 0.0174852782 6049.0223 72 -154.3915468880 0.240E-03 0.6212731668 0.0174933648 6136.0995 73 -154.3915665147 0.238E-03 0.6214052796 0.0174962807 6166.2696 74 -154.3915692460 0.235E-03 0.6213361300 0.0174984812 6184.1825 76 -154.3915984499 0.230E-03 0.6215340747 0.0175025007 6198.7856 77 -154.3916572350 0.234E-03 0.6218732659 0.0175134262 6277.7998 78 -154.3916223108 0.234E-03 0.6216924552 0.0175065532 6331.5120 79 -154.3916395164 0.232E-03 0.6218137617 0.0175092534 6374.5387 80 -154.3916504974 0.229E-03 0.6218655816 0.0175110359 6381.5174 81 -154.3916653369 0.227E-03 0.6218484180 0.0175155048 6508.5716 83 -154.3916951413 0.223E-03 0.6219575955 0.0175231383 6546.7086 84 -154.3916362902 0.223E-03 0.6215135801 0.0175154423 7038.7386 97 -154.3917483923 0.231E-03 0.6224185373 0.0175282813 7079.0285 98 -154.3917817657 0.231E-03 0.6227389817 0.0175318437 7352.6775 108 -154.3918282251 0.210E-03 0.6231053595 0.0175377525 7355.6156 109 -154.3918346508 0.209E-03 0.6231413476 0.0175389598 7524.0826 113 -154.3918155595 0.202E-03 0.6231256276 0.0175336948 7607.3420 117 -154.3917796757 0.196E-03 0.6229437426 0.0175270517 7792.3357 118 -154.3918123989 0.195E-03 0.6231900072 0.0175313403 7795.9475 122 -154.3917780975 0.190E-03 0.6229813457 0.0175255703 7855.0916 124 -154.3917676156 0.188E-03 0.6229019225 0.0175240343 7862.0129 125 -154.3917698753 0.186E-03 0.6228527771 0.0175259560 7901.2803 126 -154.3917525743 0.182E-03 0.6227005243 0.0175244116 7928.2300 127 -154.3917569599 0.181E-03 0.6227553254 0.0175245022 7967.1871 ========== ================= =========== =============== =============== ================= n_d = 752090 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 41.531914 GB ] [ VIRT MEM : 46.301479 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20075.656958 s ] [ CPU TIME: 1427814.892470 s ] <<<<< .. * Number of generators 744979 .. >>>>> [ RES MEM : 41.531914 GB ] [ VIRT MEM : 46.301479 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20075.658908 s ] [ CPU TIME: 1427815.033061 s ] <<<<< .. * Number of selectors 744979 * Number of comb teeth 100 * pt2_n_tasks_max 75 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8575772467610597 Summary at N_det = 752090 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.29109315 # PT2 -0.10066381 0.00018098 # rPT2 -0.09893010 0.00017787 # # E+PT2 -154.39175696 0.00018098 # E+rPT2 -154.39002326 0.00017787 # ============ ============================= N_det = 752090 N_states = 1 N_sop = 89008 * State 1 < S^2 > = 1.290855495335410E-011 E = -154.291093154504 Variance = 0.622755325381609 PT norm = 0.132380142597940 PT2 = -0.100663805419043 rPT2 = -9.893010458806874E-002 E+PT2 = -154.391756959923 +/- 1.809849776155196E-004 E+rPT2 = -154.390023259092 +/- 1.778679306811261E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.436169250569 Vee = 148.508298169139 Vecp = 0.000000000000000E+000 T = 154.113308119974 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1093 -154.39973064 -0.1215 -154.40127702 -0.1390 -154.39796453 -0.1636 -154.39548653 -0.1975 -154.39426096 -0.2418 -154.39435135 -0.2936 -154.39511556 =========== =================== * Number of unique beta determinants 185182 * Number of unique alpha determinants 185182 .. >>>>> [ RES MEM : 41.555569 GB ] [ VIRT MEM : 46.794559 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20192.517464 s ] [ CPU TIME: 1435734.635720 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1504186 * Number of threads for diagonalization 72 * Memory(Gb) 2.840057160705328 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.2910932030 0.000000 0.211E-02 2 -154.3005559341 0.000000 0.214E-03 3 -154.3008251818 0.000000 0.375E-04 4 -154.3008930655 0.000000 0.453E-05 5 -154.3009107582 0.000000 0.130E-05 6 -154.3009159316 0.000000 0.422E-06 7 -154.3009172098 0.000000 0.956E-07 8 -154.3009174885 0.000000 0.172E-07 9 -154.3009175394 0.000000 0.293E-08 10 -154.3009175481 0.000000 0.618E-09 11 -154.3009175499 0.000000 0.127E-09 12 -154.3009175502 0.000000 0.239E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 43.256886 GB ] [ VIRT MEM : 48.629906 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21583.717903 s ] [ CPU TIME: 1529477.004235 s ] <<<<< .. .. >>>>> [ RES MEM : 41.710426 GB ] [ VIRT MEM : 46.947765 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21583.888772 s ] [ CPU TIME: 1529484.001368 s ] <<<<< .. * Energy of state 1 -154.3009175502441 * S^2 of state 1 0.2810224156251868E-11 * Saved determinants 1504186 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 41.447262 GB ] [ VIRT MEM : 46.678211 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21616.051097 s ] [ CPU TIME: 1529942.638522 s ] <<<<< .. * Number of generators 1487903 .. >>>>> [ RES MEM : 41.447262 GB ] [ VIRT MEM : 46.678211 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21616.054793 s ] [ CPU TIME: 1529942.900252 s ] <<<<< .. * Number of selectors 1487903 * Number of comb teeth 100 * pt2_n_tasks_max 149 * PT2 Energy denominator -154.3009175502441 .. >>>>> [ RES MEM : 41.943703 GB ] [ VIRT MEM : 47.176449 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21617.379014 s ] [ CPU TIME: 1530014.118100 s ] <<<<< .. * Number of generators 1487903 .. >>>>> [ RES MEM : 41.943703 GB ] [ VIRT MEM : 47.176449 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21617.382625 s ] [ CPU TIME: 1530014.378086 s ] <<<<< .. * Number of selectors 1487903 * Number of comb teeth 100 * pt2_n_tasks_max 149 * Number of tasks 1633495 * Number of fragmented tasks 8341 * Number of threads for PT2 72 * Memory (Gb) 35.83716159615665 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3933486711 0.216E-02 0.5843003193 0.0157130596 2627.7113 4 -154.3928735015 0.154E-02 0.5813533894 0.0156241315 2854.6533 5 -154.3928147125 0.120E-02 0.5794783887 0.0156536124 2925.6110 6 -154.3926922429 0.957E-03 0.5778224779 0.0156550153 3335.3353 7 -154.3927605177 0.765E-03 0.5793288098 0.0156358148 3400.2963 8 -154.3922269299 0.860E-03 0.5764818531 0.0155332230 3886.8031 12 -154.3922248133 0.579E-03 0.5775955568 0.0154929006 4258.4763 14 -154.3921550389 0.536E-03 0.5772868103 0.0154816929 4566.9666 15 -154.3922606815 0.509E-03 0.5779944106 0.0154976367 4652.6121 16 -154.3921387963 0.491E-03 0.5772938630 0.0154738330 4664.0853 18 -154.3919333624 0.454E-03 0.5756675403 0.0154466182 4793.1543 19 -154.3919274020 0.430E-03 0.5754558442 0.0154491892 5091.7922 20 -154.3917550530 0.430E-03 0.5745521872 0.0154153052 5464.4173 21 -154.3917724483 0.409E-03 0.5745182650 0.0154218394 5623.9574 27 -154.3918391645 0.341E-03 0.5753883447 0.0154233566 6164.7191 28 -154.3917972193 0.319E-03 0.5751667219 0.0154144915 6541.0273 30 -154.3919164401 0.326E-03 0.5759491920 0.0154344367 6565.8403 32 -154.3919523239 0.306E-03 0.5761655500 0.0154404269 6660.6313 34 -154.3920251118 0.304E-03 0.5766519597 0.0154505741 6929.9103 35 -154.3921129432 0.308E-03 0.5770867324 0.0154686958 6942.2666 36 -154.3921415624 0.299E-03 0.5772488973 0.0154734237 7079.8910 39 -154.3922872369 0.278E-03 0.5783976982 0.0154927951 7212.8484 40 -154.3922576638 0.276E-03 0.5781871624 0.0154873245 7298.2842 41 -154.3922342185 0.271E-03 0.5779255119 0.0154854425 7406.4467 42 -154.3922778434 0.268E-03 0.5781839717 0.0154929430 7535.5223 43 -154.3922795193 0.265E-03 0.5782012740 0.0154922503 7894.0854 44 -154.3922794431 0.259E-03 0.5781911094 0.0154913813 7959.5198 46 -154.3922706235 0.249E-03 0.5780236315 0.0154939991 8115.2733 49 -154.3923684269 0.321E-03 0.5784492794 0.0155159442 8173.3433 50 -154.3923197075 0.318E-03 0.5780203248 0.0155105033 8251.8115 51 -154.3922419230 0.311E-03 0.5774679609 0.0154990961 8429.3415 53 -154.3921584058 0.327E-03 0.5770229438 0.0154836606 8618.7234 55 -154.3920923807 0.325E-03 0.5765723923 0.0154723105 8746.7326 60 -154.3921319063 0.309E-03 0.5770420962 0.0154739534 8811.2963 62 -154.3921704061 0.298E-03 0.5771693820 0.0154828460 8977.1427 67 -154.3920621677 0.281E-03 0.5765907444 0.0154615822 9079.0352 68 -154.3920393351 0.277E-03 0.5763547190 0.0154601055 9269.9542 69 -154.3920373729 0.273E-03 0.5763052727 0.0154609284 9357.5752 71 -154.3920403449 0.266E-03 0.5763486445 0.0154604827 9526.0741 73 -154.3920902192 0.260E-03 0.5766849788 0.0154687250 9670.6313 78 -154.3920122513 0.251E-03 0.5761811640 0.0154560661 9733.3712 80 -154.3919116715 0.248E-03 0.5755571251 0.0154388437 10148.9984 87 -154.3918614430 0.229E-03 0.5753699449 0.0154290021 10286.9663 91 -154.3918649235 0.224E-03 0.5752871899 0.0154331224 10380.6493 92 -154.3918731456 0.222E-03 0.5753982101 0.0154326625 10408.4074 93 -154.3918806074 0.220E-03 0.5755886238 0.0154308993 10590.6682 94 -154.3918860708 0.218E-03 0.5755150459 0.0154342353 10778.1384 103 -154.3919057489 0.215E-03 0.5755182490 0.0154400027 10919.6966 104 -154.3918887256 0.214E-03 0.5754412353 0.0154359610 10990.6994 105 -154.3919543989 0.220E-03 0.5758144981 0.0154482400 11034.6523 107 -154.3919647735 0.217E-03 0.5759102063 0.0154489264 11113.3093 108 -154.3919721800 0.215E-03 0.5759671641 0.0154499210 11140.9703 109 -154.3919932369 0.214E-03 0.5761355538 0.0154527850 11268.7603 110 -154.3919888471 0.212E-03 0.5761140860 0.0154517188 11460.2903 114 -154.3919578134 0.205E-03 0.5758788566 0.0154477885 11481.4123 115 -154.3920090960 0.209E-03 0.5762005808 0.0154563017 11538.8983 117 -154.3919565303 0.209E-03 0.5758515133 0.0154477322 11618.7033 118 -154.3919735497 0.208E-03 0.5759564166 0.0154505831 11720.2953 120 -154.3919975798 0.208E-03 0.5761642934 0.0154523497 11730.7437 122 -154.3920100255 0.206E-03 0.5762122631 0.0154554977 11820.6403 124 -154.3919920935 0.204E-03 0.5761600300 0.0154509624 11878.3197 125 -154.3919972476 0.202E-03 0.5761746420 0.0154522045 12050.4923 126 -154.3920313459 0.204E-03 0.5764082427 0.0154574866 12124.2737 128 -154.3920393400 0.200E-03 0.5764856466 0.0154577238 12207.0542 129 -154.3920136696 0.201E-03 0.5763676460 0.0154524305 12283.3628 131 -154.3920136231 0.197E-03 0.5764006974 0.0154517755 12323.9543 135 -154.3920732567 0.194E-03 0.5767771859 0.0154608481 12437.7933 136 -154.3920717284 0.192E-03 0.5767097415 0.0154627160 12550.0903 137 -154.3920825707 0.191E-03 0.5767514112 0.0154652803 12770.7712 143 -154.3920651828 0.187E-03 0.5767127747 0.0154608715 12788.0283 145 -154.3920895231 0.186E-03 0.5770130901 0.0154610050 12905.5793 146 -154.3921047708 0.185E-03 0.5770519126 0.0154650018 12955.1744 147 -154.3921044336 0.184E-03 0.5770354383 0.0154652408 13102.8913 149 -154.3921204105 0.183E-03 0.5771117804 0.0154685183 13167.2524 152 -154.3920760457 0.181E-03 0.5768290148 0.0154609861 13225.0693 153 -154.3920985654 0.184E-03 0.5769078129 0.0154663765 13563.5999 ========== ================= =========== =============== =============== ================= n_d = 1504186 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 41.335037 GB ] [ VIRT MEM : 46.369869 GB ] <<<<< .. .. >>>>> [ WALL TIME: 35187.686367 s ] [ CPU TIME: 2500811.082728 s ] <<<<< .. * Number of generators 1487903 .. >>>>> [ RES MEM : 41.335037 GB ] [ VIRT MEM : 46.369869 GB ] <<<<< .. .. >>>>> [ WALL TIME: 35187.689928 s ] [ CPU TIME: 2500811.335383 s ] <<<<< .. * Number of selectors 1487903 * Number of comb teeth 100 * pt2_n_tasks_max 149 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8708698609285674 Summary at N_det = 1504186 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.30091755 # PT2 -0.09117294 0.00018150 # rPT2 -0.08978439 0.00017873 # # E+PT2 -154.39209049 0.00018150 # E+rPT2 -154.39070194 0.00017873 # ============ ============================= N_det = 1504186 N_states = 1 N_sop = 148853 * State 1 < S^2 > = 2.810224156251868E-012 E = -154.300917550244 Variance = 0.576855845211926 PT norm = 0.124360126917044 PT2 = -9.117294368381842E-002 rPT2 = -8.978438850568454E-002 E+PT2 = -154.392090493928 +/- 1.814987625115768E-004 E+rPT2 = -154.390701938750 +/- 1.787345537855283E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.440926704536 Vee = 148.487773326105 Vecp = 0.000000000000000E+000 T = 154.128766021235 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0989 -154.39736460 -0.1093 -154.39856831 -0.1215 -154.40000949 -0.1390 -154.39818753 -0.1636 -154.39619976 -0.1975 -154.39496169 -0.2418 -154.39483184 =========== =================== * Number of unique beta determinants 323860 * Number of unique alpha determinants 323860 .. >>>>> [ RES MEM : 41.234978 GB ] [ VIRT MEM : 47.124226 GB ] <<<<< .. .. >>>>> [ WALL TIME: 35540.339315 s ] [ CPU TIME: 2524763.816800 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 3008373 * Number of threads for diagonalization 72 * Memory(Gb) 5.467769358307123 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.3009175547 0.000000 0.188E-02 2 -154.3095872244 0.000000 0.201E-03 3 -154.3098229941 0.000000 0.291E-04 4 -154.3098784049 0.000000 0.296E-05 5 -154.3098900528 0.000000 0.924E-06 6 -154.3098935855 0.000000 0.365E-06 7 -154.3098947635 0.000000 0.884E-07 8 -154.3098950474 0.000000 0.170E-07 9 -154.3098950997 0.000000 0.322E-08 10 -154.3098951097 0.000000 0.625E-09 11 -154.3098951118 0.000000 0.143E-09 12 -154.3098951122 0.000000 0.312E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 44.991898 GB ] [ VIRT MEM : 51.149899 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39713.838508 s ] [ CPU TIME: 2807656.289624 s ] <<<<< .. .. >>>>> [ RES MEM : 41.898853 GB ] [ VIRT MEM : 47.786606 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39714.280797 s ] [ CPU TIME: 2807663.189129 s ] <<<<< .. * Energy of state 1 -154.3098951122157 * S^2 of state 1 0.4734428650224738E-11 * Saved determinants 3008373 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 41.376915 GB ] [ VIRT MEM : 47.258755 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39776.777007 s ] [ CPU TIME: 2808547.779196 s ] <<<<< .. * Number of generators 2971877 .. >>>>> [ RES MEM : 41.376915 GB ] [ VIRT MEM : 47.258755 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39776.783801 s ] [ CPU TIME: 2808548.260158 s ] <<<<< .. * Number of selectors 2971877 * Number of comb teeth 100 * pt2_n_tasks_max 298 * PT2 Energy denominator -154.3098951122157 .. >>>>> [ RES MEM : 42.241039 GB ] [ VIRT MEM : 47.553898 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39779.550076 s ] [ CPU TIME: 2808672.226241 s ] <<<<< .. * Number of generators 2971877 .. >>>>> [ RES MEM : 42.241039 GB ] [ VIRT MEM : 47.553898 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39779.556504 s ] [ CPU TIME: 2808672.325978 s ] <<<<< .. * Number of selectors 2971877 * Number of comb teeth 100 * pt2_n_tasks_max 298 * Number of tasks 3222694 * Number of fragmented tasks 8774 * Number of threads for PT2 72 * Memory (Gb) 71.63337355028838 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3954277380 0.158E-02 0.5524714060 0.0141716344 4217.3326 4 -154.3946351221 0.137E-02 0.5495060538 0.0139898003 5942.8545 7 -154.3942156971 0.949E-03 0.5465340903 0.0139267388 6050.7277 8 -154.3942619970 0.818E-03 0.5471369319 0.0139297959 6601.3050 12 -154.3938343034 0.835E-03 0.5444892801 0.0138519213 7394.7255 14 -154.3937394112 0.717E-03 0.5442424177 0.0138259702 7809.2854 18 -154.3932240802 0.618E-03 0.5406356523 0.0137449595 8419.0607 19 -154.3929178661 0.662E-03 0.5384824725 0.0136996306 9030.5605 20 -154.3929520775 0.623E-03 0.5385539780 0.0137113324 9479.5949 27 -154.3935496703 0.554E-03 0.5429118010 0.0137987491 9924.2467 28 -154.3937576937 0.574E-03 0.5440118783 0.0138390800 10476.1935 30 -154.3936978286 0.535E-03 0.5440174052 0.0138185412 10615.4306 32 -154.3938002334 0.516E-03 0.5449778170 0.0138279288 10671.2595 34 -154.3937289139 0.490E-03 0.5445279293 0.0138184775 11290.9347 36 -154.3937273183 0.478E-03 0.5445179680 0.0138184368 11329.9093 38 -154.3939081755 0.483E-03 0.5453092827 0.0138554167 11442.4511 40 -154.3937634103 0.471E-03 0.5444318073 0.0138305947 11494.6076 41 -154.3938036943 0.461E-03 0.5446654013 0.0138385369 11852.1274 42 -154.3938826314 0.457E-03 0.5451106166 0.0138514973 13586.1910 58 -154.3938637314 0.347E-03 0.5447522640 0.0138536168 13758.1605 60 -154.3940652887 0.369E-03 0.5458862201 0.0138923890 14062.6170 61 -154.3940558494 0.363E-03 0.5457594701 0.0138923784 14382.8684 65 -154.3939334139 0.348E-03 0.5450799326 0.0138697736 15150.9636 77 -154.3937105399 0.316E-03 0.5435585479 0.0138342254 15213.3186 78 -154.3936909324 0.313E-03 0.5434409680 0.0138300082 15356.9978 80 -154.3937287629 0.306E-03 0.5436968409 0.0138347177 15543.7024 81 -154.3936698668 0.308E-03 0.5433039578 0.0138255754 15792.4174 85 -154.3935637017 0.295E-03 0.5427533935 0.0138049750 15953.6835 86 -154.3935918407 0.293E-03 0.5429337961 0.0138093988 16028.6099 89 -154.3935579949 0.287E-03 0.5426196191 0.0138062660 16330.7115 90 -154.3935664926 0.284E-03 0.5426874549 0.0138072553 16477.5376 92 -154.3936588722 0.286E-03 0.5431203726 0.0138259905 16533.3385 93 -154.3936366564 0.284E-03 0.5429042573 0.0138243940 16546.7995 95 -154.3936711188 0.284E-03 0.5431193810 0.0138302177 16772.1035 97 -154.3936069886 0.282E-03 0.5427343372 0.0138191206 16903.8345 98 -154.3935973571 0.279E-03 0.5426959835 0.0138168838 16912.7367 100 -154.3935066860 0.274E-03 0.5419317014 0.0138071694 17195.1706 104 -154.3935430934 0.271E-03 0.5421181582 0.0138149213 17340.1665 105 -154.3936047006 0.275E-03 0.5424313480 0.0138276374 17390.4375 107 -154.3935875005 0.270E-03 0.5423209427 0.0138243654 17813.5957 113 -154.3935980792 0.269E-03 0.5424312453 0.0138252119 17986.1345 114 -154.3935839105 0.266E-03 0.5423341207 0.0138226657 18451.0463 120 -154.3935600726 0.262E-03 0.5420837415 0.0138208283 18493.1105 123 -154.3935434010 0.256E-03 0.5420048738 0.0138170081 18531.8795 124 -154.3935491018 0.254E-03 0.5420385998 0.0138177857 18783.0738 125 -154.3935173168 0.254E-03 0.5418618417 0.0138117766 19055.5126 127 -154.3934798436 0.253E-03 0.5416760465 0.0138044766 19376.4992 131 -154.3934555674 0.246E-03 0.5415289159 0.0137998780 19388.4166 133 -154.3934000559 0.245E-03 0.5412105473 0.0137898523 19433.4516 136 -154.3933884897 0.245E-03 0.5411470021 0.0137873530 19638.9766 137 -154.3933713324 0.244E-03 0.5410221437 0.0137857254 19938.8405 139 -154.3933975419 0.242E-03 0.5412621254 0.0137882764 19968.2625 142 -154.3935202268 0.250E-03 0.5419515448 0.0138108170 20109.3177 144 -154.3934957727 0.248E-03 0.5418670110 0.0138054885 20199.0769 146 -154.3935036589 0.247E-03 0.5419581267 0.0138058305 20287.8906 147 -154.3935151093 0.245E-03 0.5419952803 0.0138084798 20829.1423 152 -154.3935094400 0.239E-03 0.5418625977 0.0138101428 20878.7476 153 -154.3935227353 0.239E-03 0.5419080566 0.0138131941 20968.6691 154 -154.3935276308 0.238E-03 0.5419419316 0.0138139035 21300.8237 157 -154.3935153765 0.236E-03 0.5418686183 0.0138116126 21359.3779 162 -154.3935268637 0.228E-03 0.5420444429 0.0138116495 21368.8626 163 -154.3935076229 0.227E-03 0.5419513370 0.0138080564 21517.4227 168 -154.3935501617 0.228E-03 0.5422019506 0.0138157195 21557.4862 169 -154.3935445557 0.227E-03 0.5421621428 0.0138150332 21890.1595 171 -154.3935188833 0.219E-03 0.5418360912 0.0138144921 21896.0106 172 -154.3935087108 0.218E-03 0.5417957455 0.0138125089 22774.5889 188 -154.3934873246 0.206E-03 0.5417019716 0.0138074951 22895.7606 190 -154.3935027363 0.204E-03 0.5418421188 0.0138087914 22952.7091 191 -154.3934867806 0.203E-03 0.5417753748 0.0138057060 23030.3195 193 -154.3934775628 0.203E-03 0.5416955519 0.0138045678 23085.6897 194 -154.3934632926 0.198E-03 0.5416967618 0.0137999832 23333.4058 197 -154.3934424640 0.195E-03 0.5416196930 0.0137956261 23519.4865 198 -154.3934531916 0.194E-03 0.5416344615 0.0137987463 23788.2596 207 -154.3934305111 0.191E-03 0.5415282298 0.0137941005 23945.5195 210 -154.3934536777 0.189E-03 0.5416667201 0.0137979763 24017.3445 215 -154.3934824997 0.186E-03 0.5418600195 0.0138021912 24036.4808 216 -154.3934882449 0.186E-03 0.5418918567 0.0138030958 24306.8199 221 -154.3934633669 0.181E-03 0.5417816182 0.0137973596 24475.0757 226 -154.3934680811 0.179E-03 0.5417834619 0.0137990154 24684.5827 227 -154.3934766893 0.178E-03 0.5418405096 0.0138004487 24862.5167 229 -154.3934708616 0.176E-03 0.5418105325 0.0137998772 26047.9395 261 -154.3933344125 0.160E-03 0.5409454914 0.0137770702 26066.5566 262 -154.3933368207 0.160E-03 0.5409801379 0.0137770528 26090.1059 263 -154.3933350200 0.159E-03 0.5409828189 0.0137764560 26310.9624 266 -154.3933512239 0.158E-03 0.5410561210 0.0137798882 26533.5658 ========== ================= =========== =============== =============== ================= n_d = 3008373 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 45.282204 GB ] [ VIRT MEM : 50.106468 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66326.757461 s ] [ CPU TIME: 4709836.710729 s ] <<<<< .. * Number of generators 2971877 .. >>>>> [ RES MEM : 45.282204 GB ] [ VIRT MEM : 50.106468 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66326.764051 s ] [ CPU TIME: 4709836.717250 s ] <<<<< .. * Number of selectors 2971877 * Number of comb teeth 100 * pt2_n_tasks_max 298 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8818849127349575 Summary at N_det = 3008373 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.30989511 # PT2 -0.08343610 0.00015679 # rPT2 -0.08230224 0.00015466 # # E+PT2 -154.39333121 0.00015679 # E+rPT2 -154.39219735 0.00015466 # ============ ============================= N_det = 3008373 N_states = 1 N_sop = 249619 * State 1 < S^2 > = 4.734428650224738E-012 E = -154.309895112216 Variance = 0.540908404960034 PT norm = 0.117374520152009 PT2 = -8.343609575253289E-002 rPT2 = -8.230223611819966E-002 E+PT2 = -154.393331207968 +/- 1.567870272666183E-004 E+rPT2 = -154.392197348334 +/- 1.546563609189024E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.450159708779 Vee = 148.471131168590 Vecp = 0.000000000000000E+000 T = 154.145663621021 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0898 -154.40864657 -0.0989 -154.40259921 -0.1093 -154.40115659 -0.1215 -154.40123454 -0.1390 -154.39943675 -0.1636 -154.39742594 -0.1975 -154.39600850 =========== =================== * Number of unique beta determinants 574685 * Number of unique alpha determinants 574685 .. >>>>> [ RES MEM : 46.652859 GB ] [ VIRT MEM : 52.980698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67545.598030 s ] [ CPU TIME: 4792257.753876 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 6016803 * Number of threads for diagonalization 72 * Memory(Gb) 10.60219431668520 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.3098951141 0.000000 0.166E-02 2 -154.3178101569 0.000000 0.177E-03 3 -154.3180213976 0.000000 0.243E-04 4 -154.3180676122 0.000000 0.222E-05 5 -154.3180759684 0.000000 0.691E-06 6 -154.3180785458 0.000000 0.265E-06 7 -154.3180795316 0.000000 0.781E-07 8 -154.3180797862 0.000000 0.175E-07 9 -154.3180798416 0.000000 0.438E-08 10 -154.3180798548 0.000000 0.100E-08 11 -154.3180798579 0.000000 0.234E-09 12 -154.3180798586 0.000000 0.518E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 53.349121 GB ] [ VIRT MEM : 60.216923 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82092.347615 s ] [ CPU TIME: 5774366.865496 s ] <<<<< .. .. >>>>> [ RES MEM : 46.983624 GB ] [ VIRT MEM : 53.312122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82093.105187 s ] [ CPU TIME: 5774374.173840 s ] <<<<< .. * Energy of state 1 -154.3180798586449 * S^2 of state 1 0.5133721346718287E-10 * Saved determinants 6016803 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 46.079639 GB ] [ VIRT MEM : 51.338181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82216.756108 s ] [ CPU TIME: 5776028.692014 s ] <<<<< .. * Number of generators 5932861 .. >>>>> [ RES MEM : 46.079639 GB ] [ VIRT MEM : 51.338181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82216.769253 s ] [ CPU TIME: 5776029.623374 s ] <<<<< .. * Number of selectors 5932861 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.3180798586449 .. >>>>> [ RES MEM : 48.159714 GB ] [ VIRT MEM : 53.425591 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82222.845716 s ] [ CPU TIME: 5776274.100979 s ] <<<<< .. * Number of generators 5932861 .. >>>>> [ RES MEM : 48.159714 GB ] [ VIRT MEM : 53.425591 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82222.858242 s ] [ CPU TIME: 5776274.113422 s ] <<<<< .. * Number of selectors 5932861 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 6241029 * Number of fragmented tasks 9131 * Number of threads for PT2 61 * Memory (Gb) 121.5136653761193 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3949405207 0.113E-02 0.5083471793 0.0124112131 6256.3669 4 -154.3951223072 0.782E-03 0.5090231360 0.0124550173 6715.2114 5 -154.3950676219 0.573E-03 0.5095506846 0.0124217731 7707.8927 6 -154.3949928906 0.510E-03 0.5092978299 0.0124020652 8825.0206 7 -154.3958806438 0.102E-02 0.5139913268 0.0125650535 9260.0026 8 -154.3960114343 0.890E-03 0.5139194047 0.0126048214 10145.4666 9 -154.3957105318 0.839E-03 0.5126647446 0.0125440865 10394.2079 12 -154.3951084199 0.745E-03 0.5092536440 0.0124343554 11652.7410 14 -154.3946679751 0.702E-03 0.5073487984 0.0123469009 12396.7938 15 -154.3946637413 0.661E-03 0.5071934066 0.0123489270 12487.8449 17 -154.3948403580 0.598E-03 0.5080010864 0.0123827034 12580.0869 18 -154.3947346555 0.582E-03 0.5075331929 0.0123605616 13190.7897 19 -154.3948121648 0.556E-03 0.5081595315 0.0123698775 13847.9998 20 -154.3947336960 0.525E-03 0.5078017944 0.0123514448 13993.8860 21 -154.3946828245 0.501E-03 0.5071714268 0.0123489990 14379.0827 24 -154.3946222983 0.472E-03 0.5071133724 0.0123294437 14796.7052 27 -154.3946911105 0.422E-03 0.5075734616 0.0123414912 16807.6250 28 -154.3945844489 0.420E-03 0.5068624770 0.0123274371 16872.6411 29 -154.3946722404 0.415E-03 0.5073359044 0.0123440734 17459.0296 32 -154.3945540922 0.411E-03 0.5069776504 0.0123162650 18294.9269 34 -154.3942499778 0.467E-03 0.5049904346 0.0122668675 18460.5582 36 -154.3941628271 0.443E-03 0.5045827180 0.0122519744 18725.7373 37 -154.3942142320 0.435E-03 0.5046743352 0.0122656312 18754.6148 38 -154.3942307042 0.424E-03 0.5049416600 0.0122648959 18923.5007 39 -154.3942438942 0.412E-03 0.5049366888 0.0122693442 19342.5346 41 -154.3942606112 0.391E-03 0.5051048448 0.0122687181 20721.9649 43 -154.3942601924 0.378E-03 0.5052089169 0.0122671391 21990.2968 52 -154.3942708208 0.352E-03 0.5050901657 0.0122736463 22112.7832 53 -154.3942278679 0.346E-03 0.5048850420 0.0122647177 22179.4743 54 -154.3942152119 0.340E-03 0.5047827315 0.0122632767 22475.5812 55 -154.3941767791 0.336E-03 0.5045564044 0.0122566933 22677.0650 56 -154.3942129254 0.331E-03 0.5048347210 0.0122606434 22754.1460 58 -154.3942161063 0.330E-03 0.5047656219 0.0122632786 23000.1126 60 -154.3941623025 0.328E-03 0.5044319321 0.0122552940 23174.2436 61 -154.3940891484 0.331E-03 0.5040587566 0.0122409601 23313.5477 63 -154.3940287261 0.323E-03 0.5036894184 0.0122307030 24172.8906 67 -154.3941352624 0.307E-03 0.5043960871 0.0122463179 24685.4451 74 -154.3942216962 0.307E-03 0.5049196407 0.0122617655 24722.9581 75 -154.3942126617 0.303E-03 0.5048784227 0.0122599043 24889.8161 76 -154.3942188775 0.299E-03 0.5049106636 0.0122612824 25397.3401 78 -154.3942602686 0.293E-03 0.5051415995 0.0122682045 25463.0809 79 -154.3942082284 0.294E-03 0.5048518461 0.0122585053 25468.0769 80 -154.3942117360 0.290E-03 0.5048290972 0.0122600316 25635.7799 81 -154.3942042934 0.287E-03 0.5047915762 0.0122583403 25986.3312 83 -154.3941763713 0.281E-03 0.5048009516 0.0122499937 26161.4039 85 -154.3942714391 0.278E-03 0.5052853825 0.0122684527 27386.1680 92 -154.3941347078 0.274E-03 0.5045771475 0.0122418507 27466.7770 93 -154.3941366897 0.271E-03 0.5046068336 0.0122419070 27660.9867 96 -154.3941076889 0.260E-03 0.5044311067 0.0122370083 27676.4477 97 -154.3940750682 0.260E-03 0.5042097480 0.0122323072 27788.5159 98 -154.3940576373 0.258E-03 0.5041847418 0.0122278318 27938.0230 101 -154.3939909385 0.254E-03 0.5038507557 0.0122148096 28147.6079 103 -154.3940032886 0.253E-03 0.5039585680 0.0122160616 29064.0713 105 -154.3940338200 0.249E-03 0.5041794305 0.0122209753 29124.2706 110 -154.3939710345 0.247E-03 0.5038166223 0.0122106222 29339.3688 112 -154.3940531920 0.247E-03 0.5042492099 0.0122256229 29510.2137 114 -154.3940511150 0.243E-03 0.5042002992 0.0122261583 30003.9746 117 -154.3940094100 0.239E-03 0.5038220765 0.0122219031 30390.1242 120 -154.3941009908 0.251E-03 0.5043704906 0.0122378236 30454.5080 122 -154.3940883077 0.248E-03 0.5042452210 0.0122369037 30497.3366 123 -154.3940877190 0.246E-03 0.5042600539 0.0122362940 30725.3661 124 -154.3940764334 0.244E-03 0.5042117066 0.0122343938 31122.4039 126 -154.3940651882 0.240E-03 0.5041413797 0.0122327386 31359.7313 127 -154.3940706734 0.238E-03 0.5041975797 0.0122327160 31575.6834 128 -154.3940576005 0.236E-03 0.5041360531 0.0122302140 31748.2369 129 -154.3940674073 0.235E-03 0.5041915049 0.0122315848 31946.8710 135 -154.3940353525 0.227E-03 0.5039647338 0.0122268386 32048.9058 136 -154.3940574921 0.226E-03 0.5041347734 0.0122295953 32365.6842 137 -154.3940335107 0.226E-03 0.5039557116 0.0122261571 33008.0886 140 -154.3940508942 0.223E-03 0.5040350907 0.0122296565 33170.1487 143 -154.3940047184 0.221E-03 0.5037272209 0.0122222679 33184.5615 144 -154.3940012347 0.219E-03 0.5037466335 0.0122207014 33736.6193 149 -154.3940258318 0.215E-03 0.5039080870 0.0122244656 33883.2649 150 -154.3940485922 0.213E-03 0.5039920823 0.0122299148 34029.9586 152 -154.3940435416 0.211E-03 0.5039083353 0.0122307418 34165.7331 154 -154.3940158156 0.209E-03 0.5037081296 0.0122267138 34389.4583 155 -154.3940286764 0.208E-03 0.5037381259 0.0122297754 34638.2580 158 -154.3940851091 0.207E-03 0.5039848855 0.0122413806 34795.6041 159 -154.3940937757 0.205E-03 0.5040751890 0.0122422107 34892.2817 160 -154.3940630280 0.206E-03 0.5039331123 0.0122361154 35242.8904 162 -154.3940321713 0.204E-03 0.5037679218 0.0122301743 35341.8439 163 -154.3940334270 0.203E-03 0.5037561049 0.0122307306 35553.7897 168 -154.3940479532 0.200E-03 0.5037987683 0.0122337957 35660.0334 169 -154.3940561390 0.199E-03 0.5037920843 0.0122364253 35975.4183 170 -154.3940833487 0.200E-03 0.5039400111 0.0122414346 36181.8096 171 -154.3940654996 0.199E-03 0.5038509044 0.0122380663 36273.7409 172 -154.3940747146 0.198E-03 0.5039097881 0.0122395396 36304.0697 173 -154.3940533656 0.197E-03 0.5037347674 0.0122370342 36309.1544 174 -154.3940254069 0.198E-03 0.5035655834 0.0122323001 36665.4576 175 -154.3940208304 0.197E-03 0.5035409280 0.0122315003 36835.0908 176 -154.3940157563 0.196E-03 0.5035402558 0.0122301752 36932.6109 177 -154.3940180315 0.195E-03 0.5035810552 0.0122300297 36999.1398 180 -154.3940262787 0.192E-03 0.5036297987 0.0122311360 37007.6273 181 -154.3940323255 0.191E-03 0.5036716844 0.0122318223 37640.3828 186 -154.3940708239 0.190E-03 0.5038712511 0.0122392272 37647.6648 188 -154.3940825947 0.189E-03 0.5039172633 0.0122414019 37790.8369 189 -154.3940941187 0.188E-03 0.5039964037 0.0122432470 38084.2869 191 -154.3940943951 0.188E-03 0.5040108254 0.0122433464 38179.7100 193 -154.3940952152 0.185E-03 0.5040058936 0.0122438952 38426.8750 197 -154.3940843554 0.184E-03 0.5039000766 0.0122427886 38457.2242 198 -154.3940699446 0.184E-03 0.5038030498 0.0122404830 39020.2309 203 -154.3940479675 0.182E-03 0.5036035307 0.0122382208 39330.8788 207 -154.3940285501 0.179E-03 0.5034896426 0.0122351015 39668.8214 215 -154.3940185038 0.178E-03 0.5033679224 0.0122347899 39749.6188 217 -154.3940012880 0.177E-03 0.5032820670 0.0122313942 40345.9749 221 -154.3940146002 0.175E-03 0.5034053394 0.0122324822 40582.4619 224 -154.3940665074 0.178E-03 0.5037711668 0.0122402495 40941.4709 229 -154.3940044128 0.177E-03 0.5033945939 0.0122296908 41174.6178 231 -154.3940360396 0.177E-03 0.5035991669 0.0122350222 41229.2717 234 -154.3940315233 0.175E-03 0.5035686459 0.0122342300 41377.8069 237 -154.3940170084 0.174E-03 0.5034030857 0.0122336611 41428.0050 239 -154.3940033031 0.173E-03 0.5033374386 0.0122308843 41493.5410 240 -154.3939827623 0.173E-03 0.5032157472 0.0122273809 42048.7040 248 -154.3939477354 0.170E-03 0.5030087747 0.0122216991 42257.5634 252 -154.3939493421 0.168E-03 0.5030963224 0.0122199492 42424.5198 253 -154.3939401150 0.167E-03 0.5030349147 0.0122186265 42516.5849 254 -154.3939431275 0.167E-03 0.5030348351 0.0122194866 42633.4271 257 -154.3939582992 0.166E-03 0.5031606998 0.0122215286 43724.9984 267 -154.3939332673 0.161E-03 0.5030676390 0.0122158966 43786.0199 270 -154.3939419508 0.161E-03 0.5031662628 0.0122163596 44016.4267 272 -154.3939646267 0.161E-03 0.5032758379 0.0122206971 44085.9581 276 -154.3939692941 0.159E-03 0.5033128967 0.0122214005 44529.7136 277 -154.3939827885 0.159E-03 0.5033930776 0.0122237102 44882.8182 284 -154.3940018783 0.157E-03 0.5035928018 0.0122254324 44922.6428 287 -154.3940173135 0.156E-03 0.5036719281 0.0122282183 44941.3945 288 -154.3940048550 0.156E-03 0.5035966670 0.0122260821 44973.8878 292 -154.3940103687 0.154E-03 0.5036514415 0.0122265540 45753.8446 296 -154.3940155242 0.153E-03 0.5036164599 0.0122291035 45806.6267 300 -154.3940140749 0.154E-03 0.5036002736 0.0122291121 45876.7101 302 -154.3939994772 0.153E-03 0.5035382823 0.0122261257 46121.9459 307 -154.3939884334 0.151E-03 0.5035006309 0.0122235399 46162.8275 308 -154.3939809986 0.151E-03 0.5034693557 0.0122220723 46240.6698 310 -154.3939819143 0.150E-03 0.5034842784 0.0122220250 46313.4063 311 -154.3939765381 0.150E-03 0.5034369433 0.0122213859 46537.8434 314 -154.3939597772 0.149E-03 0.5033118528 0.0122190198 46617.3983 ========== ================= =========== =============== =============== ================= n_d = 6016803 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 58.453022 GB ] [ VIRT MEM : 63.575630 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128867.018929 s ] [ CPU TIME: 8610632.466243 s ] <<<<< .. * Number of generators 5932861 .. >>>>> [ RES MEM : 58.453022 GB ] [ VIRT MEM : 63.575630 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128867.031883 s ] [ CPU TIME: 8610632.479112 s ] <<<<< .. * Number of selectors 5932861 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8925249774116010 Summary at N_det = 6016803 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.31807986 # PT2 -0.07589751 0.00014952 # rPT2 -0.07498109 0.00014771 # # E+PT2 -154.39397736 0.00014952 # E+rPT2 -154.39306094 0.00014771 # ============ ============================= N_det = 6016803 N_states = 1 N_sop = 424099 * State 1 < S^2 > = 5.133721346718287E-011 E = -154.318079858645 Variance = 0.503416001588295 PT norm = 0.110553216008684 PT2 = -7.589750609529880E-002 rPT2 = -7.498108624176886E-002 E+PT2 = -154.393977364740 +/- 1.495152457881428E-004 E+rPT2 = -154.393060944887 +/- 1.477099329828233E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.459472068588 Vee = 148.456117868499 Vecp = 0.000000000000000E+000 T = 154.161804534492 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0823 -154.40190565 -0.0898 -154.40512294 -0.0989 -154.40297561 -0.1093 -154.40186680 -0.1215 -154.40170325 -0.1390 -154.40016365 -0.1636 -154.39829985 =========== =================== * Number of unique beta determinants 988644 * Number of unique alpha determinants 988644 .. >>>>> [ RES MEM : 62.090145 GB ] [ VIRT MEM : 69.870518 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133175.408812 s ] [ CPU TIME: 8905439.953763 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 12033622 * Number of threads for diagonalization 72 * Memory(Gb) 20.47081368044019 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.3180798587 0.000000 0.156E-02 2 -154.3257609599 0.000000 0.173E-03 3 -154.3259642258 0.000000 0.222E-04 4 -154.3260058433 0.000000 0.180E-05 5 -154.3260121284 0.000000 0.431E-06 6 -154.3260135253 0.000000 0.104E-06 7 -154.3260139385 0.000000 0.346E-07 8 -154.3260140690 0.000000 0.922E-08 9 -154.3260140999 0.000000 0.207E-08 10 -154.3260141071 0.000000 0.538E-09 11 -154.3260141090 0.000000 0.159E-09 12 -154.3260141095 0.000000 0.409E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 74.649624 GB ] [ VIRT MEM : 83.505909 GB ] <<<<< .. .. >>>>> [ WALL TIME: 184805.314030 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 61.918472 GB ] [ VIRT MEM : 69.697300 GB ] <<<<< .. .. >>>>> [ WALL TIME: 184806.848415 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -154.3260141095215 * S^2 of state 1 0.2929292111260953E-10 * Saved determinants 12033622 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 60.294468 GB ] [ VIRT MEM : 66.171600 GB ] <<<<< .. .. >>>>> [ WALL TIME: 185054.277826 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 11861627 .. >>>>> [ RES MEM : 60.294468 GB ] [ VIRT MEM : 66.171600 GB ] <<<<< .. .. >>>>> [ WALL TIME: 185054.303773 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 11861627 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.3260141095215 .. >>>>> [ RES MEM : 64.325611 GB ] [ VIRT MEM : 70.210175 GB ] <<<<< .. .. >>>>> [ WALL TIME: 185067.727224 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 11861627 .. >>>>> [ RES MEM : 64.325611 GB ] [ VIRT MEM : 70.210175 GB ] <<<<< .. .. >>>>> [ WALL TIME: 185067.751910 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 11861627 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 12179871 * Number of fragmented tasks 9488 * Number of threads for PT2 26 * Memory (Gb) 104.8817238669470 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3964955335 0.211E-02 0.4790876561 0.0110452327 11925.2189 4 -154.3968048046 0.144E-02 0.4798394203 0.0111166172 14251.0461 5 -154.3964162931 0.116E-02 0.4779754564 0.0110503167 16232.5242 6 -154.3971407287 0.125E-02 0.4826418170 0.0111688342 17749.4674 7 -154.3959880210 0.160E-02 0.4751693690 0.0109810015 19053.3590 8 -154.3953418941 0.152E-02 0.4702970867 0.0108951890 20822.7649 9 -154.3952148154 0.134E-02 0.4683983278 0.0108985582 22470.5958 10 -154.3951416134 0.118E-02 0.4682143124 0.0108868136 23124.6263 11 -154.3947676550 0.113E-02 0.4656242363 0.0108257572 23410.1531 12 -154.3947305687 0.103E-02 0.4656738089 0.0108129467 24775.4261 13 -154.3943987660 0.100E-02 0.4636172627 0.0107587393 25517.1682 14 -154.3946060671 0.952E-03 0.4647314485 0.0107968313 26612.0956 15 -154.3944640728 0.896E-03 0.4638007053 0.0107745653 27848.6719 16 -154.3945412645 0.833E-03 0.4639154434 0.0107966726 28040.8128 18 -154.3946780607 0.747E-03 0.4647921592 0.0108185490 29215.6501 19 -154.3947762567 0.720E-03 0.4652524591 0.0108418933 30465.9226 20 -154.3946979873 0.699E-03 0.4650644302 0.0108216345 32037.4466 22 -154.3946748491 0.638E-03 0.4652565557 0.0108080798 32757.6042 23 -154.3946238203 0.609E-03 0.4646767487 0.0108045785 33893.0717 24 -154.3945821274 0.584E-03 0.4641777193 0.0108018544 34370.4084 25 -154.3943986973 0.598E-03 0.4630768247 0.0107721317 34612.0601 26 -154.3944296139 0.575E-03 0.4635270685 0.0107743975 34880.5371 27 -154.3944104103 0.553E-03 0.4634564719 0.0107691372 36641.8105 28 -154.3946177034 0.569E-03 0.4646695189 0.0108050003 37762.2704 29 -154.3946866931 0.553E-03 0.4649623333 0.0108196052 39347.0556 30 -154.3947468500 0.528E-03 0.4652453560 0.0108301488 40097.0385 31 -154.3948893212 0.530E-03 0.4662662890 0.0108500678 40251.9625 32 -154.3948159169 0.519E-03 0.4658653522 0.0108366179 41745.4113 33 -154.3947678070 0.501E-03 0.4655944486 0.0108285523 42185.7236 34 -154.3947168412 0.489E-03 0.4652716301 0.0108205791 42966.9780 35 -154.3946196993 0.480E-03 0.4646656072 0.0108044110 43568.1902 36 -154.3945228105 0.476E-03 0.4641848491 0.0107849067 44148.9084 37 -154.3945909875 0.467E-03 0.4646275601 0.0107947466 44363.8143 38 -154.3945914122 0.454E-03 0.4647631518 0.0107916860 45319.9490 40 -154.3946722111 0.441E-03 0.4654461330 0.0107997598 45919.1557 41 -154.3946501301 0.430E-03 0.4654164816 0.0107936669 46469.2206 42 -154.3946636200 0.414E-03 0.4655069000 0.0107961310 47888.3109 43 -154.3948134361 0.432E-03 0.4666379018 0.0108169597 48443.4315 44 -154.3947453845 0.422E-03 0.4663014253 0.0108032137 50062.9066 47 -154.3949940682 0.425E-03 0.4677537380 0.0108459898 50077.0696 48 -154.3949276846 0.410E-03 0.4672445110 0.0108372558 50280.1930 49 -154.3950521849 0.421E-03 0.4680093374 0.0108587923 50985.4156 50 -154.3949591747 0.423E-03 0.4673332473 0.0108450365 51755.1089 51 -154.3949387871 0.416E-03 0.4673179166 0.0108392728 52224.9554 52 -154.3948824603 0.409E-03 0.4667819374 0.0108342047 52345.1985 53 -154.3947886920 0.413E-03 0.4661195880 0.0108197420 52348.1333 54 -154.3947607075 0.406E-03 0.4659398418 0.0108152489 52862.7926 55 -154.3947578837 0.395E-03 0.4659789541 0.0108131431 53299.6984 56 -154.3947575576 0.388E-03 0.4659764387 0.0108135073 53586.4731 58 -154.3949429693 0.397E-03 0.4670698415 0.0108440825 54107.1093 59 -154.3949293743 0.390E-03 0.4670117459 0.0108416143 54182.0152 60 -154.3950521856 0.403E-03 0.4678375332 0.0108609877 54479.6745 61 -154.3950852895 0.398E-03 0.4681891545 0.0108628020 54900.8897 62 -154.3951288220 0.393E-03 0.4684541393 0.0108697011 55235.6030 63 -154.3951776130 0.387E-03 0.4688306642 0.0108759443 56006.6916 65 -154.3952764260 0.382E-03 0.4694975728 0.0108915864 56226.3239 67 -154.3953097579 0.378E-03 0.4697299659 0.0108959294 56774.3623 68 -154.3952796842 0.373E-03 0.4695763646 0.0108902345 56809.6558 69 -154.3952564811 0.368E-03 0.4693611991 0.0108881860 57485.8135 70 -154.3952564770 0.366E-03 0.4693376613 0.0108884146 57570.3657 71 -154.3952399926 0.361E-03 0.4692475300 0.0108859666 58128.1508 73 -154.3952702713 0.354E-03 0.4693722858 0.0108921604 58513.4284 74 -154.3952188923 0.353E-03 0.4689875554 0.0108851502 59129.2795 75 -154.3952172972 0.348E-03 0.4689302715 0.0108858156 59506.9423 76 -154.3952164617 0.343E-03 0.4689420699 0.0108850995 59642.9570 77 -154.3951639106 0.341E-03 0.4686259308 0.0108768431 60093.3106 78 -154.3952296385 0.343E-03 0.4690964311 0.0108865346 60548.5191 80 -154.3952185896 0.337E-03 0.4691123822 0.0108826658 61292.1384 81 -154.3951951107 0.334E-03 0.4690185129 0.0108778519 61452.9611 82 -154.3952082100 0.330E-03 0.4691707957 0.0108789962 62122.8656 84 -154.3952593369 0.325E-03 0.4695318910 0.0108865506 62685.9067 85 -154.3952485769 0.321E-03 0.4694598900 0.0108847205 62800.1040 86 -154.3952279781 0.320E-03 0.4694183691 0.0108791830 63191.4969 87 -154.3952126898 0.316E-03 0.4693599825 0.0108755106 63842.8936 89 -154.3951752801 0.314E-03 0.4691541280 0.0108682357 63967.6672 90 -154.3951628405 0.311E-03 0.4690697722 0.0108664531 64238.4693 91 -154.3952626701 0.315E-03 0.4697750629 0.0108813525 64905.4227 92 -154.3952995356 0.314E-03 0.4699369670 0.0108892903 65353.8030 93 -154.3953004113 0.310E-03 0.4699595367 0.0108891216 65625.7756 94 -154.3952778324 0.308E-03 0.4698121502 0.0108854682 65628.2736 95 -154.3952999621 0.305E-03 0.4699648417 0.0108888072 65847.4083 96 -154.3953229439 0.303E-03 0.4700639219 0.0108935279 66198.8921 97 -154.3952664483 0.305E-03 0.4696779143 0.0108850456 66655.8343 98 -154.3952595670 0.302E-03 0.4695969776 0.0108849133 66802.5458 100 -154.3952465028 0.296E-03 0.4695315355 0.0108818561 67205.3450 101 -154.3952532934 0.293E-03 0.4696406063 0.0108813840 67449.6440 103 -154.3952072419 0.290E-03 0.4693816152 0.0108735084 68141.5022 104 -154.3952655833 0.293E-03 0.4697626584 0.0108827991 68679.4107 105 -154.3952807754 0.291E-03 0.4699141359 0.0108841883 69142.9017 106 -154.3952819992 0.288E-03 0.4699202988 0.0108844844 69173.5904 107 -154.3952310798 0.291E-03 0.4696020120 0.0108758298 69529.4373 108 -154.3951872217 0.292E-03 0.4692751084 0.0108695921 69622.6248 109 -154.3951534945 0.291E-03 0.4691261458 0.0108627614 69641.3758 110 -154.3951439717 0.289E-03 0.4690309647 0.0108621941 70221.4129 111 -154.3951346249 0.286E-03 0.4690317987 0.0108593272 70263.0985 112 -154.3951165889 0.284E-03 0.4688635767 0.0108577977 70636.6110 113 -154.3951086335 0.282E-03 0.4688378430 0.0108557597 71018.3677 114 -154.3951164123 0.279E-03 0.4688804773 0.0108571958 71354.9928 115 -154.3950888512 0.278E-03 0.4687197125 0.0108522833 71611.8803 117 -154.3950933136 0.274E-03 0.4687786323 0.0108523253 71924.0862 119 -154.3951042183 0.270E-03 0.4687945523 0.0108552882 71995.9895 120 -154.3950824222 0.268E-03 0.4686608374 0.0108514580 72785.1137 122 -154.3950249605 0.267E-03 0.4683802310 0.0108407426 73021.9001 123 -154.3950274403 0.265E-03 0.4683815793 0.0108414680 73717.2302 124 -154.3950307348 0.263E-03 0.4684322057 0.0108413492 74183.3071 125 -154.3950270154 0.261E-03 0.4684452635 0.0108398671 74341.0231 126 -154.3950033156 0.260E-03 0.4681975512 0.0108381312 74829.8630 127 -154.3950383161 0.260E-03 0.4684181357 0.0108440963 75488.7837 128 -154.3950959769 0.264E-03 0.4687944203 0.0108533018 75706.4001 131 -154.3951276813 0.259E-03 0.4690228859 0.0108581438 76057.3086 132 -154.3951280408 0.257E-03 0.4689921315 0.0108588683 76325.0149 134 -154.3951130595 0.256E-03 0.4687917509 0.0108586337 76742.0660 135 -154.3951616834 0.259E-03 0.4690777809 0.0108669737 76835.6017 136 -154.3951551040 0.257E-03 0.4690784222 0.0108650517 77141.0208 137 -154.3951675604 0.255E-03 0.4691728008 0.0108669261 77484.3715 138 -154.3951528130 0.254E-03 0.4691076925 0.0108637273 77919.8456 139 -154.3951865321 0.254E-03 0.4692960925 0.0108698894 77922.5463 140 -154.3952253963 0.255E-03 0.4695450029 0.0108764498 78124.1542 141 -154.3952467254 0.254E-03 0.4697114394 0.0108787260 78416.0720 142 -154.3952724348 0.253E-03 0.4698576545 0.0108832475 78769.5609 143 -154.3952357402 0.254E-03 0.4696217346 0.0108771756 79525.2757 146 -154.3952651621 0.254E-03 0.4698184636 0.0108822119 79775.3904 147 -154.3952571949 0.253E-03 0.4697762623 0.0108806446 79980.0888 148 -154.3952310027 0.252E-03 0.4696366236 0.0108758788 80335.1286 149 -154.3952191819 0.250E-03 0.4694156317 0.0108777324 80474.4070 150 -154.3952368795 0.249E-03 0.4695072299 0.0108809151 80519.9393 151 -154.3952441433 0.247E-03 0.4695692975 0.0108822943 81224.5966 152 -154.3952374492 0.246E-03 0.4695645917 0.0108803213 81415.1557 153 -154.3952294013 0.244E-03 0.4695247131 0.0108788583 81935.7486 154 -154.3952440384 0.243E-03 0.4695910040 0.0108819585 82511.0361 155 -154.3952552475 0.242E-03 0.4696445639 0.0108840984 82563.5668 156 -154.3952706709 0.241E-03 0.4697556575 0.0108865864 83024.7102 157 -154.3952247229 0.241E-03 0.4694838355 0.0108789016 83408.7100 159 -154.3952121639 0.238E-03 0.4694145271 0.0108767593 83434.8098 160 -154.3952250939 0.237E-03 0.4694883973 0.0108789464 83998.0430 162 -154.3952190984 0.236E-03 0.4694578839 0.0108775672 84067.0948 163 -154.3952134954 0.235E-03 0.4694580171 0.0108757273 84409.3675 165 -154.3952437384 0.235E-03 0.4696938389 0.0108796444 84874.3297 167 -154.3952127722 0.231E-03 0.4695245425 0.0108739845 85145.7694 168 -154.3951884047 0.231E-03 0.4693331413 0.0108708060 85175.4689 169 -154.3951760961 0.230E-03 0.4692672477 0.0108684661 85623.2283 170 -154.3951507835 0.230E-03 0.4691337523 0.0108638699 85982.6220 171 -154.3951514302 0.228E-03 0.4691414337 0.0108638159 86261.2043 172 -154.3951672568 0.228E-03 0.4692519868 0.0108661095 86668.3142 174 -154.3951403250 0.223E-03 0.4690200726 0.0108629983 87201.8696 175 -154.3951802477 0.226E-03 0.4692918494 0.0108690493 87811.4350 177 -154.3951930282 0.225E-03 0.4693867601 0.0108713176 88115.4416 180 -154.3952009446 0.221E-03 0.4694339031 0.0108726045 88610.8984 181 -154.3951689234 0.222E-03 0.4692183619 0.0108677918 88833.9077 182 -154.3951546485 0.221E-03 0.4691410291 0.0108652263 89250.5930 185 -154.3951407694 0.218E-03 0.4690815609 0.0108623483 89408.3028 186 -154.3951332702 0.216E-03 0.4690656015 0.0108603979 89675.8975 187 -154.3951439000 0.216E-03 0.4691198792 0.0108624209 90781.1618 191 -154.3951708412 0.212E-03 0.4693339329 0.0108655511 92027.1487 197 -154.3951623159 0.208E-03 0.4692695141 0.0108645180 92034.9403 198 -154.3951499499 0.208E-03 0.4692368431 0.0108612542 92818.9037 201 -154.3951582812 0.208E-03 0.4692390920 0.0108634624 92922.5405 203 -154.3951303802 0.207E-03 0.4690783183 0.0108585781 93263.7188 205 -154.3951367992 0.205E-03 0.4691066464 0.0108597832 93508.4343 206 -154.3951211558 0.204E-03 0.4689796001 0.0108577108 93532.9375 207 -154.3951110973 0.204E-03 0.4689131289 0.0108562466 94010.1117 210 -154.3951064662 0.200E-03 0.4689930271 0.0108529105 94051.6614 211 -154.3950963390 0.199E-03 0.4689167731 0.0108515519 94139.6674 212 -154.3950955781 0.198E-03 0.4689073810 0.0108514453 94250.6117 213 -154.3950694030 0.199E-03 0.4687646867 0.0108467516 95018.4564 215 -154.3950755166 0.198E-03 0.4688151850 0.0108477123 95131.9920 216 -154.3950829666 0.197E-03 0.4688752602 0.0108485762 95242.5719 217 -154.3950882168 0.196E-03 0.4689032505 0.0108495199 95707.3121 218 -154.3951040357 0.196E-03 0.4690153560 0.0108519305 95931.8144 220 -154.3951120583 0.194E-03 0.4690366143 0.0108536081 96148.6239 221 -154.3951559745 0.198E-03 0.4692898488 0.0108612765 96555.6260 224 -154.3951668402 0.195E-03 0.4694920609 0.0108604770 96929.1051 226 -154.3951283842 0.195E-03 0.4692252643 0.0108547118 97314.6058 227 -154.3951084875 0.195E-03 0.4691295614 0.0108510647 97597.7269 229 -154.3951270009 0.195E-03 0.4692428660 0.0108543451 97938.3226 230 -154.3951340205 0.194E-03 0.4692889670 0.0108555766 97974.4652 231 -154.3951212320 0.194E-03 0.4692061324 0.0108535269 98215.9729 232 -154.3951294592 0.193E-03 0.4692693921 0.0108546976 98719.6254 234 -154.3951292485 0.192E-03 0.4692885219 0.0108541378 98834.3936 235 -154.3951372340 0.191E-03 0.4693120650 0.0108562174 98873.7265 236 -154.3951400189 0.190E-03 0.4693199891 0.0108570619 99184.2727 237 -154.3951198979 0.191E-03 0.4691768680 0.0108539873 99347.4720 241 -154.3951126132 0.189E-03 0.4691912655 0.0108517051 99658.1507 243 -154.3950969746 0.189E-03 0.4690870840 0.0108493376 99948.0623 244 -154.3951254963 0.190E-03 0.4692754463 0.0108537106 ********** 248 -154.3951017185 0.188E-03 0.4691025816 0.0108504299 ********** 250 -154.3950991368 0.186E-03 0.4691278051 0.0108490631 ********** 251 -154.3950970633 0.186E-03 0.4691111353 0.0108487642 ********** 252 -154.3950718579 0.187E-03 0.4689545928 0.0108445576 ********** 253 -154.3950512323 0.187E-03 0.4688267238 0.0108410950 ********** 259 -154.3950507857 0.185E-03 0.4688272256 0.0108406038 ********** 260 -154.3950425112 0.184E-03 0.4687882055 0.0108392711 ********** 263 -154.3950325658 0.182E-03 0.4687353749 0.0108373488 ********** 264 -154.3950187228 0.182E-03 0.4686547717 0.0108349501 ********** 265 -154.3950168056 0.181E-03 0.4686612105 0.0108342847 ********** 266 -154.3950269975 0.181E-03 0.4686995660 0.0108367648 ********** 267 -154.3950356575 0.181E-03 0.4687550731 0.0108381720 ********** 269 -154.3950240182 0.179E-03 0.4687132586 0.0108357130 ********** 270 -154.3950304072 0.179E-03 0.4687302967 0.0108372033 ********** 271 -154.3950315401 0.178E-03 0.4687335076 0.0108372675 ********** 275 -154.3949761078 0.178E-03 0.4684143007 0.0108277985 ********** 276 -154.3949574306 0.179E-03 0.4682962974 0.0108248702 ********** 277 -154.3949474213 0.178E-03 0.4682579543 0.0108228309 ********** 280 -154.3949374243 0.178E-03 0.4682398873 0.0108204658 ********** 281 -154.3949342191 0.177E-03 0.4682190363 0.0108200250 ********** 286 -154.3949716634 0.174E-03 0.4684860085 0.0108254596 ********** 287 -154.3949798795 0.174E-03 0.4685223725 0.0108271331 ********** 288 -154.3949910821 0.174E-03 0.4685863125 0.0108289729 ********** 289 -154.3949866714 0.173E-03 0.4685696376 0.0108281081 ********** 291 -154.3949987841 0.172E-03 0.4686513127 0.0108298648 ********** 292 -154.3950015585 0.172E-03 0.4686723126 0.0108301439 ********** 293 -154.3950165361 0.172E-03 0.4687625436 0.0108327721 ********** 294 -154.3950240745 0.171E-03 0.4688105514 0.0108338189 ********** 296 -154.3950301821 0.171E-03 0.4688693195 0.0108346393 ********** 297 -154.3950310247 0.170E-03 0.4688889335 0.0108344759 ********** 298 -154.3950242158 0.170E-03 0.4688287237 0.0108336934 ********** 299 -154.3950251006 0.169E-03 0.4688259712 0.0108340619 ********** 302 -154.3950157602 0.168E-03 0.4687571914 0.0108325845 ********** 303 -154.3950069732 0.167E-03 0.4687066714 0.0108310437 ********** 304 -154.3950354229 0.169E-03 0.4688707571 0.0108360455 ********** 305 -154.3950436258 0.169E-03 0.4689236949 0.0108373247 ********** 306 -154.3950526690 0.169E-03 0.4689802881 0.0108389321 ********** 307 -154.3950635268 0.168E-03 0.4690266359 0.0108412906 ********** 310 -154.3950533382 0.167E-03 0.4689658763 0.0108395679 ********** 311 -154.3950637075 0.167E-03 0.4690199871 0.0108415113 ********** 312 -154.3950664381 0.167E-03 0.4690217220 0.0108423053 ********** 313 -154.3950599764 0.166E-03 0.4689694934 0.0108415042 ********** 317 -154.3950618519 0.164E-03 0.4689886957 0.0108414601 ********** 319 -154.3950569059 0.163E-03 0.4689730968 0.0108404556 ********** 320 -154.3950481693 0.163E-03 0.4689222129 0.0108389626 ********** 322 -154.3950212578 0.162E-03 0.4687248520 0.0108347973 ********** 324 -154.3950191622 0.161E-03 0.4687073220 0.0108346108 ********** 325 -154.3950204271 0.161E-03 0.4687380657 0.0108342871 ********** 328 -154.3949896735 0.160E-03 0.4685597017 0.0108289806 ********** 329 -154.3949887062 0.160E-03 0.4685484523 0.0108288925 ********** 330 -154.3949755341 0.160E-03 0.4684672471 0.0108266307 ********** 331 -154.3949748981 0.160E-03 0.4684538537 0.0108267366 ********** 332 -154.3949780878 0.159E-03 0.4684916966 0.0108268179 ********** 335 -154.3949894075 0.159E-03 0.4685376716 0.0108291387 ********** 339 -154.3949781037 0.157E-03 0.4684955600 0.0108266498 ********** 340 -154.3949741084 0.157E-03 0.4684837039 0.0108257432 ********** 342 -154.3950130823 0.158E-03 0.4687203859 0.0108324123 ********** 343 -154.3950192050 0.158E-03 0.4687545587 0.0108336325 ********** 344 -154.3950239001 0.158E-03 0.4687929918 0.0108342636 ********** 346 -154.3950573857 0.160E-03 0.4689934268 0.0108398322 ********** 347 -154.3950616754 0.159E-03 0.4690311202 0.0108402899 ********** 348 -154.3950672414 0.159E-03 0.4690630619 0.0108411470 ********** 353 -154.3950741805 0.157E-03 0.4691186122 0.0108420689 ********** 356 -154.3950718931 0.157E-03 0.4691382903 0.0108410418 ********** 357 -154.3950645776 0.157E-03 0.4690910900 0.0108398240 ********** 359 -154.3950621011 0.156E-03 0.4690621237 0.0108397458 ********** 360 -154.3950451892 0.156E-03 0.4689413580 0.0108373267 ********** 362 -154.3950554351 0.155E-03 0.4690086385 0.0108388735 ********** 364 -154.3950631638 0.155E-03 0.4690812938 0.0108397569 ********** 367 -154.3950635554 0.154E-03 0.4690720081 0.0108397913 ********** 368 -154.3950640817 0.153E-03 0.4690681818 0.0108399864 ********** 369 -154.3950561958 0.153E-03 0.4690262843 0.0108385413 ********** 370 -154.3950506147 0.153E-03 0.4689976469 0.0108375535 ********** 371 -154.3950541620 0.152E-03 0.4690063764 0.0108385107 ********** 372 -154.3950592976 0.152E-03 0.4690334942 0.0108394615 ********** 378 -154.3950437342 0.152E-03 0.4689369218 0.0108368925 ********** 379 -154.3950561664 0.152E-03 0.4690152001 0.0108389399 ********** 380 -154.3950467648 0.152E-03 0.4689608355 0.0108374096 ********** 381 -154.3950464264 0.151E-03 0.4689450778 0.0108376841 ********** 384 -154.3950309881 0.149E-03 0.4688582241 0.0108350771 ********** 385 -154.3950319043 0.149E-03 0.4688584086 0.0108353984 ********** 388 -154.3950086802 0.149E-03 0.4687029882 0.0108317497 ********** 390 -154.3950190445 0.148E-03 0.4687599003 0.0108335524 ********** 392 -154.3950087079 0.148E-03 0.4686841292 0.0108320549 ********** 393 -154.3950112766 0.148E-03 0.4687111636 0.0108321796 ********** 394 -154.3950203785 0.148E-03 0.4687611068 0.0108337395 ********** 395 -154.3950313369 0.148E-03 0.4688285668 0.0108355984 ********** 398 -154.3950180143 0.147E-03 0.4687472274 0.0108333544 ********** 401 -154.3950281013 0.146E-03 0.4687997639 0.0108352554 ********** 403 -154.3950302068 0.145E-03 0.4688152599 0.0108354194 ********** 405 -154.3950478910 0.145E-03 0.4689331165 0.0108381136 ********** 406 -154.3950403077 0.145E-03 0.4688922092 0.0108367208 ********** 407 -154.3950401495 0.145E-03 0.4688931063 0.0108367358 ********** 410 -154.3950452296 0.144E-03 0.4689333493 0.0108372855 ********** 421 -154.3950385326 0.141E-03 0.4688783424 0.0108364376 ********** 422 -154.3950306803 0.141E-03 0.4688226574 0.0108352744 ********** 423 -154.3950290765 0.140E-03 0.4688046890 0.0108351531 ********** 427 -154.3950402874 0.140E-03 0.4688795029 0.0108369499 ********** 428 -154.3950343371 0.139E-03 0.4688369481 0.0108361020 ********** 429 -154.3950298115 0.139E-03 0.4687971906 0.0108356254 ********** 431 -154.3950404058 0.139E-03 0.4688545461 0.0108375159 ********** 432 -154.3950357997 0.138E-03 0.4688187565 0.0108369703 ********** 433 -154.3950442969 0.138E-03 0.4688542296 0.0108387555 ********** 437 -154.3950358234 0.137E-03 0.4687936138 0.0108374763 ********** 438 -154.3950417823 0.137E-03 0.4688375088 0.0108382074 ********** 440 -154.3950322974 0.137E-03 0.4687633596 0.0108368829 ********** ========== ================= =========== =============== =============== ================= n_d = 12033622 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 65.273796 GB ] [ VIRT MEM : 71.373062 GB ] <<<<< .. .. >>>>> [ WALL TIME: 312749.038693 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 11861627 .. >>>>> [ RES MEM : 65.273796 GB ] [ VIRT MEM : 71.373062 GB ] <<<<< .. .. >>>>> [ WALL TIME: 312749.064337 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 11861627 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.9023072699083283 Summary at N_det = 12033622 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.32601411 # PT2 -0.06901639 0.00013690 # rPT2 -0.06827650 0.00013543 # # E+PT2 -154.39503050 0.00013690 # E+rPT2 -154.39429060 0.00013543 # ============ ============================= N_det = 12033622 N_states = 1 N_sop = 740868 * State 1 < S^2 > = 2.929292111260953E-011 E = -154.326014109522 Variance = 0.468740655141230 PT norm = 0.104099835306428 PT2 = -6.901639231323162E-002 rPT2 = -6.827649524790880E-002 E+PT2 = -154.395030501835 +/- 1.368975503941902E-004 E+rPT2 = -154.394290604769 +/- 1.354299266545019E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.466477413301 Vee = 148.439451797195 Vecp = 0.000000000000000E+000 T = 154.177541699633 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0750 -154.40681290 -0.0823 -154.40436815 -0.0898 -154.40532483 -0.0989 -154.40383279 -0.1093 -154.40277868 -0.1215 -154.40240628 -0.1390 -154.40098722 =========== =================== * Number of unique beta determinants 1704908 * Number of unique alpha determinants 1704908 .. >>>>> [ RES MEM : 71.962368 GB ] [ VIRT MEM : 82.746239 GB ] <<<<< .. .. >>>>> [ WALL TIME: 327964.914329 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 24067260 * Number of threads for diagonalization 72 * Memory(Gb) 39.69852154329419 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.3260141114 0.000000 0.147E-02 2 -154.3336264111 0.000000 0.169E-03 3 -154.3338301465 0.000000 0.208E-04 4 -154.3338700640 0.000000 0.174E-05 5 -154.3338759008 0.000000 0.389E-06 6 -154.3338771561 0.000000 0.782E-07 7 -154.3338774546 0.000000 0.216E-07 8 -154.3338775311 0.000000 0.626E-08 9 -154.3338775538 0.000000 0.193E-08 10 -154.3338775609 0.000000 0.626E-09 11 -154.3338775632 0.000000 0.184E-09