Date: 15/03/2021 05:27:07 =============== 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_D4h Task server running : tcp://172.28.0.226:41279 * mo_num 276 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000961 s ] [ CPU TIME: 0.141901 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.002949 s ] [ CPU TIME: 0.263558 s ] <<<<< .. * N_int 5 MO map initialized: 730632651 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.024769 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.018478 s ] [ CPU TIME: 1.233383 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.024769 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.024918 s ] [ CPU TIME: 1.632029 s ] <<<<< .. AO map initialized : 1318950480 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.034485 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.051723 s ] [ CPU TIME: 3.273575 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.034542 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.055148 s ] [ CPU TIME: 3.485309 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.034573 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.062009 s ] [ CPU TIME: 3.826212 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.034691 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.068470 s ] [ CPU TIME: 4.145824 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.034958 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.072699 s ] [ CPU TIME: 4.427364 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.034958 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.074072 s ] [ CPU TIME: 4.523825 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.036442 GB ] [ VIRT MEM : 5.190105 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.221999 s ] [ CPU TIME: 13.434877 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.036621 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.225066 s ] [ CPU TIME: 13.621558 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.036644 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.228406 s ] [ CPU TIME: 13.852242 s ] <<<<< .. .. >>>>> [ RES MEM : 0.036648 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.230906 s ] [ CPU TIME: 14.024194 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.017702 0.000000 C 6.000000 1.017702 0.000000 0.000000 C 6.000000 -1.017702 0.000000 0.000000 C 6.000000 0.000000 -1.017702 0.000000 H 1.000000 0.000000 2.092429 0.000000 H 1.000000 2.092429 0.000000 0.000000 H 1.000000 0.000000 -2.092429 0.000000 H 1.000000 -2.092429 0.000000 0.000000 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 7401.05234909058 MB Number of AO integrals : 625474990 cpu time : 7891.16544100000 s wall time : 125.334752082825 s ( x 62.9607136876554 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 6.372425 GB ] [ VIRT MEM : 12.836117 GB ] <<<<< .. .. >>>>> [ WALL TIME: 125.581813 s ] [ CPU TIME: 7898.078038 s ] <<<<< .. Buffers : 527.9827 MB / core 26.87500 % in 129.941190004349 s 12702.1865310669 MB 37.18750 % in 237.013056993484 s 12781.6792335510 MB 61.25000 % in 331.829709053040 s 12781.7110481262 MB 82.18750 % in 407.072292089462 s 12781.7142333984 MB 96.87500 % in 464.473270177841 s 12781.7158546448 MB Molecular integrals provided: Size of MO map 12781.7158546448 MB Number of MO integrals: 730632651 cpu time : 31618.7043450000 s wall time : 475.564797163010 s ( x 66.4866376435387 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 20.784916 GB ] [ VIRT MEM : 28.671593 GB ] <<<<< .. .. >>>>> [ WALL TIME: 600.989058 s ] [ CPU TIME: 39515.361358 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 20.784916 GB ] [ VIRT MEM : 28.671593 GB ] <<<<< .. .. >>>>> [ WALL TIME: 600.990524 s ] [ CPU TIME: 39515.456909 s ] <<<<< .. * Number of determinants 5241 * Dimension of the psi arrays 100000 Read psi_coef 5241 3 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 20.787296 GB ] [ VIRT MEM : 28.673832 GB ] <<<<< .. .. >>>>> [ WALL TIME: 601.029546 s ] [ CPU TIME: 39517.140188 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 20.787296 GB ] [ VIRT MEM : 28.673832 GB ] <<<<< .. .. >>>>> [ WALL TIME: 601.030107 s ] [ CPU TIME: 39517.178771 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 20.796291 GB ] [ VIRT MEM : 28.682858 GB ] <<<<< .. .. >>>>> [ WALL TIME: 601.155273 s ] [ CPU TIME: 39522.564009 s ] <<<<< .. .. >>>>> [ RES MEM : 20.796440 GB ] [ VIRT MEM : 28.683018 GB ] <<<<< .. .. >>>>> [ WALL TIME: 601.205997 s ] [ CPU TIME: 39525.973637 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 20.796440 GB ] [ VIRT MEM : 28.683018 GB ] <<<<< .. .. >>>>> [ WALL TIME: 601.206535 s ] [ CPU TIME: 39526.011221 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 20.796688 GB ] [ VIRT MEM : 28.690475 GB ] <<<<< .. .. >>>>> [ WALL TIME: 601.208278 s ] [ CPU TIME: 39526.130449 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 20.842293 GB ] [ VIRT MEM : 28.741306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 601.214663 s ] [ CPU TIME: 39526.561717 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 20.842293 GB ] [ VIRT MEM : 28.741306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 601.215250 s ] [ CPU TIME: 39526.602024 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 20.842293 GB ] [ VIRT MEM : 28.741306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 601.216603 s ] [ CPU TIME: 39526.694243 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 20.842293 GB ] [ VIRT MEM : 28.741306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 601.217204 s ] [ CPU TIME: 39526.735325 s ] <<<<< .. * Number of unique alpha determinants 2621 * Number of unique beta determinants 2621 .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 20.846306 GB ] [ VIRT MEM : 28.765942 GB ] <<<<< .. .. >>>>> [ WALL TIME: 601.237898 s ] [ CPU TIME: 39528.143326 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 20.846306 GB ] [ VIRT MEM : 28.765942 GB ] <<<<< .. .. >>>>> [ WALL TIME: 601.239692 s ] [ CPU TIME: 39528.266058 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 20.848766 GB ] [ VIRT MEM : 28.836071 GB ] <<<<< .. .. >>>>> [ WALL TIME: 601.281665 s ] [ CPU TIME: 39530.238401 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 20.848766 GB ] [ VIRT MEM : 28.836071 GB ] <<<<< .. .. >>>>> [ WALL TIME: 601.282244 s ] [ CPU TIME: 39530.279429 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 20.849308 GB ] [ VIRT MEM : 28.836071 GB ] <<<<< .. .. >>>>> [ WALL TIME: 601.308411 s ] [ CPU TIME: 39532.111354 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 20.849308 GB ] [ VIRT MEM : 28.836071 GB ] <<<<< .. .. >>>>> [ WALL TIME: 601.321966 s ] [ CPU TIME: 39533.058571 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 23.032619 GB ] [ VIRT MEM : 31.022987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 639.469068 s ] [ CPU TIME: 42254.308216 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 23.032619 GB ] [ VIRT MEM : 31.022987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 639.469702 s ] [ CPU TIME: 42254.354457 s ] <<<<< .. .. >>>>> [ RES MEM : 23.032619 GB ] [ VIRT MEM : 31.022987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 639.470314 s ] [ CPU TIME: 42254.397952 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 23.032619 GB ] [ VIRT MEM : 31.022987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 639.471436 s ] [ CPU TIME: 42254.477572 s ] <<<<< .. .. >>>>> [ RES MEM : 23.032619 GB ] [ VIRT MEM : 31.022987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 639.471709 s ] [ CPU TIME: 42254.497702 s ] <<<<< .. * Nuclear repulsion energy 99.44981960704467 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 23.032619 GB ] [ VIRT MEM : 31.022987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 639.472370 s ] [ CPU TIME: 42254.544467 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 639.495747 s ] [ CPU TIME: 42256.209900 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 639.496380 s ] [ CPU TIME: 42256.255355 s ] <<<<< .. * Target maximum memory (GB) 170 * Number of occupation patterns 2621 .. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 639.498139 s ] [ CPU TIME: 42256.374496 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 639.506991 s ] [ CPU TIME: 42257.001600 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 639.508447 s ] [ CPU TIME: 42257.104548 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 639.509503 s ] [ CPU TIME: 42257.179331 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 639.510467 s ] [ CPU TIME: 42257.247433 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 639.511061 s ] [ CPU TIME: 42257.289320 s ] <<<<< .. .. >>>>> [ RES MEM : 23.043747 GB ] [ VIRT MEM : 31.034363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 639.511350 s ] [ CPU TIME: 42257.310266 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 3 * Number of states in diagonalization 4 * Number of determinants 5241 * Number of threads for diagonalization 72 * Memory(Gb) 0.1903770118951797E-01 ===== ================ =========== =========== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== ================ =========== =========== 1 -153.6745325102 0.000000 0.239E-21 -153.6423008521 0.000000 0.233E-20 -153.5326609616 0.000000 0.957E-10 2 -153.6745325102 0.000000 0.157E-22 -153.6423008521 0.000000 0.195E-20 -153.5326609616 0.000000 0.180E-09 3 -153.6745325102 0.000000 0.879E-21 -153.6423008521 0.000000 0.174E-20 -153.5326609616 0.000000 0.493E-09 4 -153.6745325102 0.000000 0.919E-21 -153.6423008521 0.000000 0.140E-20 -153.5326609616 0.000000 0.161E-08 5 -153.6745325102 0.000000 0.820E-22 -153.6423008521 0.000000 0.250E-21 -153.5326609616 0.000000 0.485E-09 6 -153.6745325102 0.000000 0.913E-22 -153.6423008521 0.000000 0.107E-20 -153.5326609616 0.000000 0.179E-09 7 -153.6745325102 0.000000 0.150E-21 -153.6423008521 0.000000 0.269E-21 -153.5326609617 0.000000 0.225E-09 8 -153.6745325102 0.000000 0.322E-21 -153.6423008521 0.000000 0.215E-21 -153.5326609617 0.000000 0.165E-09 9 -153.6745325102 0.000000 0.578E-20 -153.6423008521 0.000000 0.818E-21 -153.5326609617 0.000000 0.132E-09 10 -153.6745325102 0.000000 0.942E-21 -153.6423008521 0.000000 0.125E-20 -153.5326609617 0.000000 0.823E-10 ====== ================ =========== =========== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 23.055946 GB ] [ VIRT MEM : 31.051167 GB ] <<<<< .. .. >>>>> [ WALL TIME: 644.198551 s ] [ CPU TIME: 42593.929085 s ] <<<<< .. .. >>>>> [ RES MEM : 23.054222 GB ] [ VIRT MEM : 31.048813 GB ] <<<<< .. .. >>>>> [ WALL TIME: 644.199942 s ] [ CPU TIME: 42594.028724 s ] <<<<< .. * Energy of state 1 -153.6745325101695 * S^2 of state 1 0.7750952850389872E-24 * Energy of state 2 -153.6423008521246 * S^2 of state 2 0.2200837764299789E-21 * Energy of state 3 -153.5326609616731 * S^2 of state 3 0.2702524291416669E-09 * Saved determinants 5241 -------------------------------------------------------------------------------- .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 23.053295 GB ] [ VIRT MEM : 31.047562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 644.706265 s ] [ CPU TIME: 42620.689417 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 1.000000 1.000000 # Total weight 1.980706 1.000000 2.161731 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 23.053295 GB ] [ VIRT MEM : 31.047562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 644.707249 s ] [ CPU TIME: 42620.757476 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 23.053295 GB ] [ VIRT MEM : 31.047581 GB ] <<<<< .. .. >>>>> [ WALL TIME: 644.711307 s ] [ CPU TIME: 42621.036711 s ] <<<<< .. .. >>>>> [ RES MEM : 23.053295 GB ] [ VIRT MEM : 31.047581 GB ] <<<<< .. .. >>>>> [ WALL TIME: 644.711689 s ] [ CPU TIME: 42621.063476 s ] <<<<< .. * Number of generators 2093 .. >>>>> [ RES MEM : 23.053295 GB ] [ VIRT MEM : 31.047581 GB ] <<<<< .. .. >>>>> [ WALL TIME: 644.711988 s ] [ CPU TIME: 42621.083777 s ] <<<<< .. * Number of selectors 2093 * Number of comb teeth 3 * Number of core MOs 4 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.6745325101695 * PT2 Energy denominator -153.6423008521246 * PT2 Energy denominator -153.5326609616731 .. >>>>> [ RES MEM : 23.067383 GB ] [ VIRT MEM : 31.073277 GB ] <<<<< .. .. >>>>> [ WALL TIME: 644.743852 s ] [ CPU TIME: 42623.329667 s ] <<<<< .. * Number of generators 696 .. >>>>> [ RES MEM : 23.067383 GB ] [ VIRT MEM : 31.073277 GB ] <<<<< .. .. >>>>> [ WALL TIME: 644.744139 s ] [ CPU TIME: 42623.351173 s ] <<<<< .. * Number of selectors 696 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 696 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2508511689305306 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= * 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 : 23.136017 GB ] [ VIRT MEM : 31.165668 GB ] <<<<< .. .. >>>>> [ WALL TIME: 644.802717 s ] [ CPU TIME: 42626.848752 s ] <<<<< .. 3 -154.3960609577 0.244 2.2592576894 0.3513263079 94.9263 8 -154.5332926590 0.846E-01 2.4093633441 0.4532362721 101.4553 318 -154.6022987529 0.408E-02 2.4871070467 0.4986120873 102.5879 323 -154.6021682666 0.403E-02 2.4869947631 0.4983958419 104.1822 363 -154.6027525680 0.371E-02 2.4875558672 0.4989285197 106.1984 370 -154.6026433240 0.366E-02 2.4874630478 0.4987386234 107.8644 383 -154.6022886917 0.357E-02 2.4871536562 0.4981825202 111.8363 386 -154.6024487728 0.355E-02 2.4872997506 0.4983854705 113.3254 398 -154.6033383607 0.348E-02 2.4881079987 0.4995402894 114.4653 407 -154.6040379641 0.343E-02 2.4887430216 0.5004530526 117.5726 439 -154.6045856289 0.325E-02 2.4892542736 0.5010619287 120.2033 453 -154.6045907245 0.318E-02 2.4892661986 0.5010140417 121.3104 455 -154.6045914269 0.317E-02 2.4892678422 0.5010074412 122.9198 463 -154.6045941756 0.314E-02 2.4892742749 0.5009816097 124.4744 476 -154.6044841472 0.308E-02 2.4891814663 0.5007852898 125.6114 477 -154.6045987640 0.308E-02 2.4892850128 0.5009384894 126.8448 485 -154.6050499751 0.304E-02 2.4896944418 0.5015281550 128.4483 511 -154.6048217993 0.294E-02 2.4895001598 0.5011345998 129.4896 522 -154.6047160712 0.290E-02 2.4894093679 0.5009579853 130.9038 527 -154.6044066872 0.288E-02 2.4891330012 0.5005210310 132.3993 537 -154.6032680495 0.296E-02 2.4883539185 0.4993681425 133.5603 543 -154.6036852100 0.294E-02 2.4887285951 0.4999174279 135.3170 565 -154.6043044520 0.286E-02 2.4892837314 0.5006912059 136.8992 573 -154.6043106796 0.283E-02 2.4892887073 0.5006747485 138.1969 595 -154.6039611886 0.276E-02 2.4889727396 0.5001319468 140.4143 605 -154.6041540892 0.273E-02 2.4891455329 0.5003674890 141.7881 609 -154.6041580066 0.272E-02 2.4891487815 0.5003618729 143.3063 633 -154.6036647758 0.265E-02 2.4887035907 0.4996249366 144.6717 641 -154.6038480794 0.263E-02 2.4888679564 0.4998555109 145.9632 669 -154.6040484975 0.255E-02 2.4890465617 0.5000634214 147.9628 677 -154.6043782457 0.253E-02 2.4893426927 0.5004961959 149.0616 690 -154.6041487121 0.250E-02 2.4891355443 0.5001544047 150.0976 695 -154.6030677235 0.00 2.4889045439 0.4980304952 150.9202 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 23.377884 GB ] [ VIRT MEM : 31.345539 GB ] <<<<< .. .. >>>>> [ WALL TIME: 795.798335 s ] [ CPU TIME: 53449.307603 s ] <<<<< .. * Number of generators 828 .. >>>>> [ RES MEM : 23.377884 GB ] [ VIRT MEM : 31.345539 GB ] <<<<< .. .. >>>>> [ WALL TIME: 795.798624 s ] [ CPU TIME: 53449.328789 s ] <<<<< .. * Number of selectors 828 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 828 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2508606447279453 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2901138390 0.240 2.0668745976 0.2840671119 816.3306 827 -154.4944911350 0.00 2.4029294931 0.4021658685 816.3487 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 23.459385 GB ] [ VIRT MEM : 31.429546 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1612.188440 s ] [ CPU TIME: 112030.664876 s ] <<<<< .. * Number of generators 609 .. >>>>> [ RES MEM : 23.459385 GB ] [ VIRT MEM : 31.429546 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1612.188722 s ] [ CPU TIME: 112030.685553 s ] <<<<< .. * Number of selectors 609 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 609 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2508449235185981 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2175427744 0.189 2.2492939234 0.3048069884 148.6293 605 -154.3470894988 0.00 2.3254366410 0.3967223965 148.6425 ========== ================= =========== =============== =============== ================= n_d = 9077 Using pt2-matching weight in selection # PT2 weight 1.000000 1.000000 1.000000 # Total weight 1.980706 1.000000 2.161731 .. >>>>> [ RES MEM : 23.463161 GB ] [ VIRT MEM : 31.430908 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1760.870453 s ] [ CPU TIME: 122686.724456 s ] <<<<< .. * Number of generators 2093 .. >>>>> [ RES MEM : 23.463161 GB ] [ VIRT MEM : 31.430908 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1760.870737 s ] [ CPU TIME: 122686.745431 s ] <<<<< .. * Number of selectors 2093 * Number of comb teeth 3 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.113848 1.028219 0.8731495 # Total weight 2.206205 1.028219 1.887514 * Correlation ratio 0.5355456950135232E-01 Summary at N_det = 5241 ----------------------------------- # ============ ============================= ============================= ============================= State 1 State 2 State 3 # ============ ============================= ============================= ============================= # E -153.67453251 -153.64230085 -153.53266096 # Excit. (au) 0.00000000 0.03223166 0.14187155 # Excit. (eV) 0.00000000 0.87706843 3.86052298 # PT2 -0.92853521 0.00000000 -0.85219028 0.00000000 -0.81442854 0.00000000 # rPT2 -0.61983732 0.00000000 -0.60776710 0.00000000 -0.58309979 0.00000000 # # E+PT2 -154.60306772 0.00000000 -154.49449114 0.00000000 -154.34708950 0.00000000 # E+rPT2 -154.29436983 0.00000000 -154.25006795 0.00000000 -154.11576075 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.10857659 0.00000000 0.25597822 0.00000000 # Excit. (eV) 0.00000000 0.00000000 2.95452061 0.00000000 6.96552500 0.00000000 # ============ ============================= ============================= ============================= N_det = 5241 N_states = 3 N_sop = 2621 * State 1 < S^2 > = 7.750952850389872E-025 E = -153.674532510169 Variance = 2.48890454393947 PT norm = 0.705712756894358 PT2 = -0.928535213310952 rPT2 = -0.619837323912462 E+PT2 = -154.603067723480 +/- 0.000000000000000E+000 E+rPT2 = -154.294369834082 +/- 0.000000000000000E+000 * State 2 < S^2 > = 2.200837764299789E-022 E = -153.642300852125 Variance = 2.40292949312417 PT norm = 0.634165489854779 PT2 = -0.852190282915375 rPT2 = -0.607767099489590 E+PT2 = -154.494491135040 +/- 0.000000000000000E+000 E+rPT2 = -154.250067951614 +/- 0.000000000000000E+000 * State 3 < S^2 > = 2.702524291416669E-010 E = -153.532660961673 Variance = 2.32543664103006 PT norm = 0.629859029065923 PT2 = -0.814428537124819 rPT2 = -0.583099790744445 E+PT2 = -154.347089498798 +/- 0.000000000000000E+000 E+rPT2 = -154.115760752418 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 3.223165804487849E-002 0.877068431466194 Delta E = 0.141871548496340 3.86052297825047 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.108576588440455 2.95452061401328 Delta E = 0.255978224682472 6.96552500337262 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 4.430188246774946E-002 1.20551609578654 Delta E = 0.178609081664348 4.86020256490834 .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 23.463161 GB ] [ VIRT MEM : 31.430908 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1760.888558 s ] [ CPU TIME: 122688.000582 s ] <<<<< .. Energy components ================= Vnn : Nucleus-Nucleus potential energy Ven : Electron-Nucleus potential energy Vee : Electron-Electron potential energy Vecp : Potential energy of the pseudo-potentials T : Electronic kinetic energy State 1 --------- Vnn = 99.4498196070447 Ven = -557.366801226987 Vee = 150.413621734762 Vecp = 0.000000000000000E+000 T = 153.828827375011 State 2 --------- Vnn = 99.4498196070447 Ven = -555.711427824537 Vee = 149.360129493219 Vecp = 0.000000000000000E+000 T = 153.259177872149 State 3 --------- Vnn = 99.4498196070447 Ven = -551.141792247950 Vee = 145.286672846080 Vecp = 0.000000000000000E+000 T = 152.872638833152 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 23.462715 GB ] [ VIRT MEM : 31.431004 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1761.104708 s ] [ CPU TIME: 122703.265364 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 23.462715 GB ] [ VIRT MEM : 31.431004 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1761.108171 s ] [ CPU TIME: 122703.496451 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 23.462715 GB ] [ VIRT MEM : 31.431004 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1761.123244 s ] [ CPU TIME: 122704.556455 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 23.462715 GB ] [ VIRT MEM : 31.431004 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1761.152009 s ] [ CPU TIME: 122706.550379 s ] <<<<< .. * Number of unique alpha determinants 4233 * Number of unique beta determinants 4233 .. >>>>> [ RES MEM : 23.400238 GB ] [ VIRT MEM : 31.364273 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1761.642434 s ] [ CPU TIME: 122741.726211 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 3 * Number of states in diagonalization 4 * Number of determinants 14329 * Number of threads for diagonalization 72 * Memory(Gb) 0.3844656795263290E-01 ===== ================ =========== =========== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== ================ =========== =========== 1 -153.6744043557 0.000117 0.329E+00 -153.6423038469 0.000002 0.234E+00 -153.5326805447 0.000015 0.234E+00 2 -153.9240391446 0.002270 0.162E-01 -153.8700995339 0.000041 0.183E-01 -153.7497517352 0.000210 0.160E-01 3 -153.9418368927 0.000403 0.520E-03 -153.8843684797 0.000008 0.674E-03 -153.7648323144 0.000019 0.489E-02 4 -153.9427461579 0.000016 0.378E-04 -153.8853855517 0.000001 0.966E-04 -153.7710410040 0.000061 0.131E-02 5 -153.9428210720 0.000002 0.950E-05 -153.8855255711 0.000000 0.189E-04 -153.7730155616 0.000024 0.318E-03 6 -153.9428406358 0.000001 0.326E-05 -153.8855661676 0.000000 0.728E-05 -153.7733001416 0.000014 0.546E-04 7 -153.9428473813 0.000000 0.132E-05 -153.8855794809 0.000000 0.352E-05 -153.7733773671 0.000006 0.188E-04 8 -153.9428495581 0.000000 0.432E-06 -153.8855865906 0.000000 0.137E-05 -153.7734136347 0.000006 0.170E-04 9 -153.9428503964 0.000000 0.136E-06 -153.8855892751 0.000000 0.367E-06 -153.7734358353 0.000002 0.851E-05 10 -153.9428506283 0.000000 0.444E-07 -153.8855900970 0.000000 0.145E-06 -153.7734452797 0.000002 0.400E-05 11 -153.9428507137 0.000000 0.126E-07 -153.8855903928 0.000000 0.561E-07 -153.7734491123 0.000001 0.150E-05 12 -153.9428507382 0.000000 0.370E-08 -153.8855905011 0.000000 0.223E-07 -153.7734505648 0.000000 0.474E-06 13 -153.9428507457 0.000000 0.138E-08 -153.8855905430 0.000000 0.558E-08 -153.7734513388 0.000000 0.199E-06 14 -153.9428507485 0.000000 0.412E-09 -153.8855905547 0.000000 0.189E-08 -153.7734516975 0.000000 0.182E-06 1 -153.9428507485 0.000000 0.412E-09 -153.8855905547 0.000000 0.189E-08 -153.7734516975 0.000000 0.182E-06 2 -153.9428507491 0.000000 0.125E-09 -153.8855905576 0.000000 0.598E-09 -153.7734518044 0.000000 0.484E-07 3 -153.9428507494 0.000000 0.531E-10 -153.8855905592 0.000000 0.353E-09 -153.7734518928 0.000001 0.340E-06 4 -153.9428507495 0.000000 0.207E-10 -153.8855905599 0.000000 0.123E-09 -153.7734519619 0.000001 0.143E-05 5 -153.9428507495 0.000000 0.723E-11 -153.8855905601 0.000000 0.425E-10 -153.7734519987 0.000001 0.193E-05 6 -153.9428507495 0.000000 0.199E-11 -153.8855905602 0.000000 0.120E-10 -153.7734519856 0.000001 0.140E-05 7 -153.9428507495 0.000000 0.587E-12 -153.8855905602 0.000000 0.389E-11 -153.7734519491 0.000000 0.436E-06 8 -153.9428507495 0.000000 0.178E-12 -153.8855905602 0.000000 0.140E-11 -153.7734519366 0.000000 0.489E-07 9 -153.9428507495 -0.000000 0.564E-13 -153.8855905602 0.000000 0.542E-12 -153.7734519370 0.000000 0.344E-08 10 -153.9428507495 -0.000000 0.175E-13 -153.8855905602 0.000000 0.201E-12 -153.7734519378 0.000000 0.250E-09 11 -153.9428507495 -0.000000 0.741E-14 -153.8855905602 0.000000 0.986E-13 -153.7734519382 0.000000 0.215E-09 12 -153.9428507495 -0.000000 0.316E-14 -153.8855905602 0.000000 0.332E-13 -153.7734519383 0.000000 0.137E-09 13 -153.9428507495 -0.000000 0.691E-15 -153.8855905602 0.000000 0.980E-14 -153.7734519384 0.000000 0.452E-10 ====== ================ =========== =========== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 23.434460 GB ] [ VIRT MEM : 31.380363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1774.034762 s ] [ CPU TIME: 123631.668146 s ] <<<<< .. .. >>>>> [ RES MEM : 23.424870 GB ] [ VIRT MEM : 31.370743 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1774.036657 s ] [ CPU TIME: 123631.805074 s ] <<<<< .. * Energy of state 1 -153.9428507495311 * S^2 of state 1 -0.2616480712655473E-13 * Energy of state 2 -153.8855905602176 * S^2 of state 2 0.1688811204981001E-14 * Energy of state 3 -153.7734519384116 * S^2 of state 3 0.8400216519264935E-10 * Saved determinants 14329 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.113848 1.028219 0.8731495 # Total weight 2.263973 1.028219 1.755845 .. >>>>> [ RES MEM : 23.421799 GB ] [ VIRT MEM : 31.364334 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1774.845824 s ] [ CPU TIME: 123667.544522 s ] <<<<< .. * Number of generators 11083 .. >>>>> [ RES MEM : 23.421799 GB ] [ VIRT MEM : 31.364334 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1774.846160 s ] [ CPU TIME: 123667.568882 s ] <<<<< .. * Number of selectors 11083 * Number of comb teeth 100 * pt2_n_tasks_max 2 * PT2 Energy denominator -153.9428507495311 * PT2 Energy denominator -153.8855905602176 * PT2 Energy denominator -153.7734519384116 .. >>>>> [ RES MEM : 23.434219 GB ] [ VIRT MEM : 31.377228 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1774.882466 s ] [ CPU TIME: 123670.139711 s ] <<<<< .. * Number of generators 4554 .. >>>>> [ RES MEM : 23.434219 GB ] [ VIRT MEM : 31.377228 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1774.882977 s ] [ CPU TIME: 123670.176435 s ] <<<<< .. * Number of selectors 4554 * Number of comb teeth 69 * pt2_n_tasks_max 1 * Number of tasks 4554 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4733786567300558 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.4093737740 0.590E-03 1.8482862410 0.1337366640 225.4702 20 -154.4093828336 0.166E-03 1.8457749430 0.1338699343 231.8643 22 -154.4093106295 0.144E-03 1.8454429295 0.1338527230 235.5930 23 -154.4093110187 0.138E-03 1.8454730293 0.1338506274 238.3962 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 23.804989 GB ] [ VIRT MEM : 31.634998 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2016.025112 s ] [ CPU TIME: 140959.620729 s ] <<<<< .. * Number of generators 2169 .. >>>>> [ RES MEM : 23.804989 GB ] [ VIRT MEM : 31.634998 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2016.025402 s ] [ CPU TIME: 140959.642457 s ] <<<<< .. * Number of selectors 2169 * Number of comb teeth 58 * pt2_n_tasks_max 1 * Number of tasks 2169 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4732071184739470 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3512978756 0.476E-03 1.8335688002 0.1351007226 929.1796 1027 -154.3512400065 0.00 1.8324981879 0.1351242127 929.2067 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 23.975529 GB ] [ VIRT MEM : 31.796654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2945.279541 s ] [ CPU TIME: 207627.335183 s ] <<<<< .. * Number of generators 4373 .. >>>>> [ RES MEM : 23.975529 GB ] [ VIRT MEM : 31.796654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2945.279854 s ] [ CPU TIME: 207627.356466 s ] <<<<< .. * Number of selectors 4373 * Number of comb teeth 71 * pt2_n_tasks_max 1 * Number of tasks 4373 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4733657230064273 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2171905099 0.330E-03 1.7432080633 0.1299091839 234.9111 24 -154.2170670237 0.784E-04 1.7416991673 0.1299244225 253.5561 ========== ================= =========== =============== =============== ================= n_d = 24818 Using pt2-matching weight in selection # PT2 weight 1.113848 1.028219 0.8731495 # Total weight 2.263973 1.028219 1.755845 .. >>>>> [ RES MEM : 23.955330 GB ] [ VIRT MEM : 31.776165 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3198.900007 s ] [ CPU TIME: 225806.952346 s ] <<<<< .. * Number of generators 11083 .. >>>>> [ RES MEM : 23.955330 GB ] [ VIRT MEM : 31.776165 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3198.900312 s ] [ CPU TIME: 225806.974823 s ] <<<<< .. * Number of selectors 11083 * Number of comb teeth 100 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 1.189272 1.085161 0.7748624 # Total weight 2.417278 1.085161 1.558197 * Correlation ratio 0.4244507924354355 Summary at N_det = 14329 ----------------------------------- # ============ ============================= ============================= ============================= State 1 State 2 State 3 # ============ ============================= ============================= ============================= # E -153.94285075 -153.88559056 -153.77345194 # Excit. (au) 0.00000000 0.05726019 0.16939881 # Excit. (eV) 0.00000000 1.55812972 4.60957824 # PT2 -0.46646027 0.00013772 -0.46564945 0.00000000 -0.44370783 0.00006775 # rPT2 -0.41139482 0.00012146 -0.41021894 0.00000000 -0.39268031 0.00005995 # # E+PT2 -154.40931102 0.00013772 -154.35124001 0.00000000 -154.21715977 0.00006775 # E+rPT2 -154.35424556 0.00012146 -154.29580950 0.00000000 -154.16613225 0.00005995 # Excit. (au) 0.00000000 0.00019476 0.05807101 0.00013772 0.19215125 0.00015348 # Excit. (eV) 0.00000000 0.00529979 1.58019335 0.00374752 5.22870382 0.00417638 # ============ ============================= ============================= ============================= N_det = 14329 N_states = 3 N_sop = 3695 * State 1 < S^2 > = -2.616480712655473E-014 E = -153.942850749531 Variance = 1.84547302929832 PT norm = 0.365856020063819 PT2 = -0.466460269148058 rPT2 = -0.411394815039011 E+PT2 = -154.409311018679 +/- 1.377185863385770E-004 E+rPT2 = -154.354245564570 +/- 1.214609605608441E-004 * State 2 < S^2 > = 1.688811204981001E-015 E = -153.885590560218 Variance = 1.83249818789992 PT norm = 0.367592454623279 PT2 = -0.465649446265462 rPT2 = -0.410218935564351 E+PT2 = -154.351240006483 +/- 0.000000000000000E+000 E+rPT2 = -154.295809495782 +/- 0.000000000000000E+000 * State 3 < S^2 > = 8.400216519264935E-011 E = -153.773451938412 Variance = 1.74210348916898 PT norm = 0.360481245144200 PT2 = -0.443707832576692 rPT2 = -0.392680310975814 E+PT2 = -154.217159770988 +/- 6.774518492851306E-005 E+rPT2 = -154.166132249387 +/- 5.995431752998083E-005 ----- Variational Energy difference (au | eV) Delta E = 5.726018931355270E-002 1.55812972316747 Delta E = 0.169398811119549 4.60957823994008 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.807101219614902E-002 1.58019334623165 Delta E = 0.192151247690915 5.22870381603971 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.843606878821106E-002 1.59012704595477 Delta E = 0.188113315182761 5.11882603294950 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.410863348914 Vee = 149.973342699748 Vecp = 0.000000000000000E+000 T = 154.044850292590 State 2 --------- Vnn = 99.4498196070447 Ven = -556.987469856824 Vee = 149.757021035558 Vecp = 0.000000000000000E+000 T = 153.895038654003 State 3 --------- Vnn = 99.4498196070447 Ven = -551.910827929002 Vee = 145.308294790424 Vecp = 0.000000000000000E+000 T = 153.379261593122 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6198 -154.47241995 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.6078 -154.39079417 0.08162578 2.22115149 =========== =================== =================== =================== State 3 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.5831 -154.27000763 0.20241232 5.50792200 =========== =================== =================== =================== * Number of unique alpha determinants 7672 * Number of unique beta determinants 7672 .. >>>>> [ RES MEM : 24.069546 GB ] [ VIRT MEM : 31.881401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3200.108940 s ] [ CPU TIME: 225879.572071 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 3 * Number of states in diagonalization 4 * Number of determinants 35752 * Number of threads for diagonalization 72 * Memory(Gb) 0.8255163207650185E-01 ===== ================ =========== =========== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== ================ =========== =========== 1 -153.8855949996 0.000003 0.469E-01 -153.7734523349 0.000000 0.388E-01 -153.7228828938 1.007379 0.181E+02 2 -153.9978828027 0.000009 0.369E-02 -153.8661484122 0.000012 0.246E-02 -153.8770393373 0.220958 0.212E+00 3 -154.0331864890 0.129876 0.205E-01 -154.0004376327 0.000002 0.313E-03 -153.8679043912 0.000002 0.249E-03 4 -154.0433083122 0.134657 0.246E-02 -154.0007559804 0.000000 0.111E-04 -153.8681344027 0.000000 0.115E-04 5 -154.0438361613 0.098717 0.330E-02 -154.0007759902 0.000000 0.152E-05 -153.8681643544 0.000000 0.421E-05 6 -154.0432168389 0.035391 0.181E-02 -154.0007787859 0.000000 0.369E-06 -153.8681828858 0.000000 0.265E-05 7 -154.0449258108 0.004637 0.616E-03 -154.0007795625 0.000000 0.150E-06 -153.8681886272 0.000000 0.582E-06 8 -154.0456370504 0.000830 0.179E-03 -154.0007798785 0.000000 0.390E-07 -153.8681894551 0.000000 0.173E-06 9 -154.0458704280 0.000122 0.325E-04 -154.0007799669 0.000000 0.119E-07 -153.8681897512 0.000000 0.353E-07 10 -154.0459246954 0.000023 0.666E-05 -154.0007799937 0.000000 0.445E-08 -153.8681898401 0.000000 0.214E-07 11 -154.0459366893 0.000010 0.238E-05 -154.0007800046 0.000000 0.153E-08 -153.8681898786 0.000000 0.930E-08 12 -154.0459419950 0.000004 0.874E-06 -154.0007800080 0.000000 0.573E-09 -153.8681898985 0.000000 0.297E-08 13 -154.0459439030 0.000001 0.349E-06 -154.0007800091 0.000000 0.148E-09 -153.8681899038 0.000000 0.950E-09 14 -154.0459445015 0.000000 0.719E-07 -154.0007800095 0.000000 0.392E-10 -153.8681899060 0.000000 0.411E-09 1 -154.0459445015 0.000000 0.719E-07 -154.0007800095 0.000000 0.392E-10 -153.8681899060 0.000000 0.411E-09 2 -154.0459446104 0.000000 0.224E-07 -154.0007800095 0.000000 0.129E-10 -153.8681899066 0.000000 0.184E-09 3 -154.0459446524 0.000000 0.723E-08 -154.0007800095 0.000000 0.560E-11 -153.8681899071 0.000000 0.116E-09 4 -154.0459446676 0.000000 0.240E-08 -154.0007800096 0.000000 0.168E-11 -153.8681899074 0.000000 0.525E-10 5 -154.0459446728 0.000000 0.994E-09 -154.0007800096 0.000000 0.579E-12 -153.8681899075 0.000000 0.241E-10 6 -154.0459446747 0.000000 0.284E-09 -154.0007800096 0.000000 0.177E-12 -153.8681899075 0.000000 0.835E-11 7 -154.0459446752 0.000000 0.621E-10 -154.0007800096 0.000000 0.567E-13 -153.8681899076 0.000000 0.352E-11 ====== ================ =========== =========== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 24.115028 GB ] [ VIRT MEM : 31.918221 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3223.018299 s ] [ CPU TIME: 227238.654158 s ] <<<<< .. .. >>>>> [ RES MEM : 24.089973 GB ] [ VIRT MEM : 31.892727 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3223.021992 s ] [ CPU TIME: 227238.901480 s ] <<<<< .. * Energy of state 1 -154.0459446752363 * S^2 of state 1 0.2251491648547040E-09 * Energy of state 2 -154.0007800095682 * S^2 of state 2 0.4998947162909438E-14 * Energy of state 3 -153.8681899075624 * S^2 of state 3 0.1288708514279914E-11 * Saved determinants 35752 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.189272 1.085161 0.7748624 # Total weight 2.406044 1.085161 1.552795 .. >>>>> [ RES MEM : 24.077530 GB ] [ VIRT MEM : 31.877014 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3224.376940 s ] [ CPU TIME: 227288.373955 s ] <<<<< .. * Number of generators 32328 .. >>>>> [ RES MEM : 24.077530 GB ] [ VIRT MEM : 31.877014 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3224.377311 s ] [ CPU TIME: 227288.400925 s ] <<<<< .. * Number of selectors 32328 * Number of comb teeth 100 * pt2_n_tasks_max 4 * PT2 Energy denominator -154.0459446752363 * PT2 Energy denominator -154.0007800095682 * PT2 Energy denominator -153.8681899075624 .. >>>>> [ RES MEM : 24.114384 GB ] [ VIRT MEM : 31.912449 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3224.431014 s ] [ CPU TIME: 227292.203074 s ] <<<<< .. * Number of generators 14445 .. >>>>> [ RES MEM : 24.114384 GB ] [ VIRT MEM : 31.912449 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3224.431333 s ] [ CPU TIME: 227292.226626 s ] <<<<< .. * Number of selectors 14445 * Number of comb teeth 98 * pt2_n_tasks_max 2 * Number of tasks 14729 * Number of fragmented tasks 284 * Number of threads for PT2 72 * Memory (Gb) 0.9980325220152736 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3918870109 0.118E-02 1.5401524586 0.0867700530 263.6883 7 -154.3920817046 0.623E-03 1.5431135325 0.0867172110 265.5863 8 -154.3918361409 0.564E-03 1.5416951000 0.0866773085 286.2220 9 -154.3917156206 0.495E-03 1.5410067366 0.0866560255 318.5867 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 25.154861 GB ] [ VIRT MEM : 32.701267 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3543.202500 s ] [ CPU TIME: 250164.582597 s ] <<<<< .. * Number of generators 5820 .. >>>>> [ RES MEM : 25.154861 GB ] [ VIRT MEM : 32.701267 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3543.202799 s ] [ CPU TIME: 250164.604492 s ] <<<<< .. * Number of selectors 5820 * Number of comb teeth 90 * pt2_n_tasks_max 1 * Number of tasks 5820 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.9973730869591236 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3325844504 0.662E-03 1.5029088105 0.0813147491 1229.2423 1838 -154.3322537211 0.00 1.5008252119 0.0812930384 1229.3167 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 24.712261 GB ] [ VIRT MEM : 32.230129 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4772.600313 s ] [ CPU TIME: 338278.982131 s ] <<<<< .. * Number of generators 12089 .. >>>>> [ RES MEM : 24.712261 GB ] [ VIRT MEM : 32.230129 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4772.600636 s ] [ CPU TIME: 338279.005669 s ] <<<<< .. * Number of selectors 12089 * Number of comb teeth 99 * pt2_n_tasks_max 2 * Number of tasks 12349 * Number of fragmented tasks 260 * Number of threads for PT2 72 * Memory (Gb) 0.9978634231910110 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2004332723 0.941E-03 1.4682036125 0.0844140314 241.4789 7 -154.2009846476 0.543E-03 1.4721426233 0.0844577387 312.2908 12 -154.2016633519 0.398E-03 1.4751034697 0.0846236164 333.3873 13 -154.2014704384 0.396E-03 1.4741038384 0.0845869150 335.9747 14 -154.2014682310 0.379E-03 1.4741093239 0.0845856660 348.2550 ========== ================= =========== =============== =============== ================= n_d = 61924 Using pt2-matching weight in selection # PT2 weight 1.189272 1.085161 0.7748624 # Total weight 2.406044 1.085161 1.552795 .. >>>>> [ RES MEM : 23.921665 GB ] [ VIRT MEM : 31.427296 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5127.978982 s ] [ CPU TIME: 363767.582758 s ] <<<<< .. * Number of generators 32328 .. >>>>> [ RES MEM : 23.921665 GB ] [ VIRT MEM : 31.427296 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5127.979347 s ] [ CPU TIME: 363767.609584 s ] <<<<< .. * Number of selectors 32328 * Number of comb teeth 100 * pt2_n_tasks_max 4 Using pt2-matching weight in selection # PT2 weight 1.310148 1.029022 0.7417454 # Total weight 2.650592 1.029022 1.486430 * Correlation ratio 0.5609151926787148 Summary at N_det = 35752 ----------------------------------- # ============ ============================= ============================= ============================= State 1 State 2 State 3 # ============ ============================= ============================= ============================= # E -154.04594468 -154.00078001 -153.86818991 # Excit. (au) 0.00000000 0.04516467 0.17775477 # Excit. (eV) 0.00000000 1.22899363 4.83695549 # PT2 -0.34577095 0.00049499 -0.33147371 0.00000000 -0.33327832 0.00037906 # rPT2 -0.31819724 0.00045552 -0.30655308 0.00000000 -0.30728631 0.00034950 # # E+PT2 -154.39171562 0.00049499 -154.33225372 0.00000000 -154.20146823 0.00037906 # E+rPT2 -154.36414191 0.00045552 -154.30733309 0.00000000 -154.17547621 0.00034950 # Excit. (au) 0.00000000 0.00070002 0.05946190 0.00049499 0.19024739 0.00062346 # Excit. (eV) 0.00000000 0.01904857 1.61804133 0.01346938 5.17689718 0.01696528 # ============ ============================= ============================= ============================= N_det = 35752 N_states = 3 N_sop = 6094 * State 1 < S^2 > = 2.251491648547040E-010 E = -154.045944675236 Variance = 1.54100673663837 PT norm = 0.294373955193577 PT2 = -0.345770945314328 rPT2 = -0.318197237397550 E+PT2 = -154.391715620551 +/- 4.949902378288357E-004 E+rPT2 = -154.364141912634 +/- 4.555169494438299E-004 * State 2 < S^2 > = 4.998947162909438E-015 E = -154.000780009568 Variance = 1.50082521193577 PT norm = 0.285119340622505 PT2 = -0.331473711495515 rPT2 = -0.306553080177891 E+PT2 = -154.332253721064 +/- 0.000000000000000E+000 E+rPT2 = -154.307333089746 +/- 0.000000000000000E+000 * State 3 < S^2 > = 1.288708514279914E-012 E = -153.868189907562 Variance = 1.47410932391807 PT norm = 0.290836149739167 PT2 = -0.333278323470001 rPT2 = -0.307286306577009 E+PT2 = -154.201468231032 +/- 3.790644793064907E-004 E+rPT2 = -154.175476214139 +/- 3.495016495158088E-004 ----- Variational Energy difference (au | eV) Delta E = 4.516466566806798E-002 1.22899363166586 Delta E = 0.177754767673889 4.83695548805775 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.946189948688130E-002 1.61804133198312 Delta E = 0.190247389518216 5.17689717615359 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.680882288774569E-002 1.54584741232426 Delta E = 0.188665698494447 5.13385715434181 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.326714164650 Vee = 149.759108887056 Vecp = 0.000000000000000E+000 T = 154.071840995313 State 2 --------- Vnn = 99.4498196070447 Ven = -557.192514629184 Vee = 149.704157582014 Vecp = 0.000000000000000E+000 T = 154.037757430557 State 3 --------- Vnn = 99.4498196070447 Ven = -552.201457205294 Vee = 145.300251537925 Vecp = 0.000000000000000E+000 T = 153.583196152763 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4114 -154.39793024 -0.6198 -154.44585448 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.4102 -154.34140982 0.05652043 1.53799971 -0.6078 -154.37075616 0.07509832 2.04353021 =========== =================== =================== =================== State 3 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.3927 -154.20910003 0.18883021 5.13833380 -0.5831 -154.24848755 0.19736694 5.37063008 =========== =================== =================== =================== * Number of unique alpha determinants 13784 * Number of unique beta determinants 13784 .. >>>>> [ RES MEM : 23.998032 GB ] [ VIRT MEM : 31.503590 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5130.673765 s ] [ CPU TIME: 363886.227805 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 3 * Number of states in diagonalization 4 * Number of determinants 79345 * Number of threads for diagonalization 72 * Memory(Gb) 0.1682568080723286 ===== ================ =========== =========== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== ================ =========== =========== 1 -154.0007800253 0.000000 0.230E-01 -153.8649079373 0.103905 0.206E+00 -153.7349776877 0.084264 0.106E+00 2 -154.0970182706 0.009271 0.185E-01 -154.0712382683 0.000003 0.123E-02 -153.9199621101 0.004835 0.112E-01 3 -154.1193248514 0.000953 0.962E-03 -154.0724730382 0.000000 0.192E-03 -153.9291040962 0.000490 0.543E-03 4 -154.1209363519 0.000282 0.136E-03 -154.0726499008 0.000000 0.554E-05 -153.9298365909 0.000070 0.428E-04 5 -154.1211058840 0.000064 0.239E-04 -154.0726612464 0.000000 0.633E-06 -153.9298912526 0.000019 0.117E-04 6 -154.1211298411 0.000081 0.317E-05 -154.0726624972 0.000000 0.119E-06 -153.9299077824 0.000004 0.153E-05 7 -154.1211329121 0.000022 0.275E-05 -154.0726627746 0.000000 0.430E-07 -153.9299110802 0.000002 0.716E-06 8 -154.1211357008 0.000001 0.362E-06 -154.0726628645 0.000000 0.928E-08 -153.9299123252 0.000002 0.324E-06 9 -154.1211363760 0.000000 0.718E-07 -154.0726628874 0.000000 0.172E-08 -153.9299132037 0.000002 0.189E-06 10 -154.1211365077 0.000000 0.213E-07 -154.0726628914 0.000000 0.521E-09 -153.9299135142 0.000001 0.652E-07 11 -154.1211365532 0.000000 0.596E-08 -154.0726628925 0.000000 0.157E-09 -153.9299135879 0.000001 0.334E-07 12 -154.1211365671 0.000000 0.163E-08 -154.0726628928 0.000000 0.487E-10 -153.9299136143 0.000000 0.335E-07 13 -154.1211365706 0.000000 0.464E-09 -154.0726628930 0.000000 0.124E-10 -153.9299136452 0.000000 0.503E-08 14 -154.1211365716 0.000000 0.133E-09 -154.0726628930 0.000000 0.352E-11 -153.9299136523 0.000000 0.123E-08 1 -154.1211365716 0.000000 0.133E-09 -154.0726628930 0.000000 0.352E-11 -153.9299136523 0.000000 0.123E-08 2 -154.1211365718 0.000000 0.412E-10 -154.0726628930 0.000000 0.121E-11 -153.9299136539 0.000000 0.392E-09 3 -154.1211365719 0.000000 0.142E-10 -154.0726628930 0.000000 0.589E-12 -153.9299136550 0.000000 0.860E-09 4 -154.1211365719 0.000000 0.352E-11 -154.0726628930 0.000000 0.202E-12 -153.9299136557 0.000000 0.220E-08 5 -154.1211365719 0.000000 0.945E-12 -154.0726628930 0.000000 0.701E-13 -153.9299136560 0.000000 0.252E-08 6 -154.1211365719 0.000000 0.272E-12 -154.0726628930 0.000000 0.193E-13 -153.9299136560 0.000000 0.246E-08 7 -154.1211365719 0.000000 0.869E-13 -154.0726628930 0.000000 0.541E-14 -153.9299136560 0.000000 0.223E-08 8 -154.1211365719 0.000000 0.252E-13 -154.0726628930 -0.000000 0.143E-14 -153.9299136558 0.000000 0.178E-08 9 -154.1211365719 -0.000000 0.730E-14 -154.0726628930 -0.000000 0.327E-15 -153.9299136556 0.000000 0.107E-08 10 -154.1211365719 -0.000000 0.234E-14 -154.0726628930 -0.000000 0.935E-16 -153.9299136554 0.000000 0.509E-09 11 -154.1211365719 -0.000000 0.450E-15 -154.0726628930 -0.000000 0.240E-16 -153.9299136553 0.000000 0.187E-09 12 -154.1211365719 -0.000000 0.723E-16 -154.0726628930 -0.000000 0.583E-17 -153.9299136552 0.000000 0.458E-10 ====== ================ =========== =========== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 24.093357 GB ] [ VIRT MEM : 31.593506 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5197.168452 s ] [ CPU TIME: 366622.404961 s ] <<<<< .. .. >>>>> [ RES MEM : 24.040184 GB ] [ VIRT MEM : 31.539787 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5197.176771 s ] [ CPU TIME: 366622.985736 s ] <<<<< .. * Energy of state 1 -154.1211365719080 * S^2 of state 1 -0.1526872221692203E-13 * Energy of state 2 -154.0726628929986 * S^2 of state 2 -0.1753322697066696E-15 * Energy of state 3 -153.9299136552161 * S^2 of state 3 0.1686219574125963E-09 * Saved determinants 79345 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.310148 1.029022 0.7417454 # Total weight 2.655494 1.029022 1.483484 .. >>>>> [ RES MEM : 24.008289 GB ] [ VIRT MEM : 31.504108 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5199.783154 s ] [ CPU TIME: 366693.800200 s ] <<<<< .. * Number of generators 75492 .. >>>>> [ RES MEM : 24.008289 GB ] [ VIRT MEM : 31.504108 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5199.783619 s ] [ CPU TIME: 366693.834133 s ] <<<<< .. * Number of selectors 75492 * Number of comb teeth 100 * pt2_n_tasks_max 8 * PT2 Energy denominator -154.1211365719080 * PT2 Energy denominator -154.0726628929986 * PT2 Energy denominator -153.9299136552161 .. >>>>> [ RES MEM : 24.082760 GB ] [ VIRT MEM : 31.576317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5199.896284 s ] [ CPU TIME: 366701.812562 s ] <<<<< .. * Number of generators 36888 .. >>>>> [ RES MEM : 24.082760 GB ] [ VIRT MEM : 31.576317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5199.896653 s ] [ CPU TIME: 366701.839555 s ] <<<<< .. * Number of selectors 36888 * Number of comb teeth 100 * pt2_n_tasks_max 4 * Number of tasks 41759 * Number of fragmented tasks 4185 * Number of threads for PT2 72 * Memory (Gb) 2.065797193944454 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3834116084 0.195E-02 1.2791176639 0.0590228492 327.7954 5 -154.3839576899 0.918E-03 1.2834474865 0.0590809862 423.5198 8 -154.3840148201 0.593E-03 1.2853075129 0.0590305919 463.1037 9 -154.3843350319 0.606E-03 1.2864826876 0.0591187670 495.1237 10 -154.3844704566 0.533E-03 1.2870307001 0.0591502394 499.4057 11 -154.3844136460 0.432E-03 1.2874207309 0.0591092910 501.0807 12 -154.3843814372 0.370E-03 1.2882145834 0.0590592876 520.3421 13 -154.3845489102 0.388E-03 1.2890476146 0.0591036396 528.8454 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 25.425930 GB ] [ VIRT MEM : 32.491138 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5784.387054 s ] [ CPU TIME: 408633.475416 s ] <<<<< .. * Number of generators 12887 .. >>>>> [ RES MEM : 25.425930 GB ] [ VIRT MEM : 32.491138 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5784.387378 s ] [ CPU TIME: 408633.499591 s ] <<<<< .. * Number of selectors 12887 * Number of comb teeth 100 * pt2_n_tasks_max 2 * Number of tasks 13185 * Number of fragmented tasks 298 * Number of threads for PT2 72 * Memory (Gb) 2.063994171060622 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3251923190 0.703E-03 1.2518793382 0.0557572673 883.8328 71 -154.3256192824 0.816E-04 1.2567171335 0.0557239165 940.2107 80 -154.3256189395 0.697E-04 1.2566350625 0.0557261626 947.3295 82 -154.3256027256 0.689E-04 1.2565404858 0.0557235446 956.4398 84 -154.3256019776 0.674E-04 1.2565134153 0.0557239602 965.3428 86 -154.3256020185 0.650E-04 1.2565452175 0.0557228783 969.0647 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 26.726093 GB ] [ VIRT MEM : 33.801441 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6762.693987 s ] [ CPU TIME: 478805.357683 s ] <<<<< .. * Number of generators 25807 .. >>>>> [ RES MEM : 26.726093 GB ] [ VIRT MEM : 33.801441 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6762.694334 s ] [ CPU TIME: 478805.383404 s ] <<<<< .. * Number of selectors 25807 * Number of comb teeth 100 * pt2_n_tasks_max 3 * Number of tasks 26375 * Number of fragmented tasks 284 * Number of threads for PT2 72 * Memory (Gb) 2.064961690045893 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1937025595 0.165E-02 1.2655387869 0.0608948997 300.7558 6 -154.1936670227 0.571E-03 1.2637164074 0.0609676160 343.7323 8 -154.1935738786 0.451E-03 1.2632047883 0.0609540783 378.8477 9 -154.1934353270 0.469E-03 1.2624557509 0.0609381392 444.2615 12 -154.1930024998 0.381E-03 1.2604825691 0.0608412449 465.9229 ========== ================= =========== =============== =============== ================= n_d = 137429 Using pt2-matching weight in selection # PT2 weight 1.310148 1.029022 0.7417454 # Total weight 2.655494 1.029022 1.483484 .. >>>>> [ RES MEM : 25.100178 GB ] [ VIRT MEM : 32.148964 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7229.456260 s ] [ CPU TIME: 512289.017487 s ] <<<<< .. * Number of generators 75492 .. >>>>> [ RES MEM : 25.100178 GB ] [ VIRT MEM : 32.148964 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7229.456850 s ] [ CPU TIME: 512289.058919 s ] <<<<< .. * Number of selectors 75492 * Number of comb teeth 100 * pt2_n_tasks_max 8 Using pt2-matching weight in selection # PT2 weight 1.240800 0.9098437 0.8857915 # Total weight 2.514934 0.9098437 1.771575 * Correlation ratio 0.6594798588208385 Summary at N_det = 79345 ----------------------------------- # ============ ============================= ============================= ============================= State 1 State 2 State 3 # ============ ============================= ============================= ============================= # E -154.12113657 -154.07266289 -153.92991366 # Excit. (au) 0.00000000 0.04847368 0.19122292 # Excit. (eV) 0.00000000 1.31903650 5.20344263 # PT2 -0.26341234 0.00038775 -0.25293913 0.00006502 -0.26308884 0.00038094 # rPT2 -0.24871252 0.00036611 -0.23958856 0.00006158 -0.24800020 0.00035909 # # E+PT2 -154.38454891 0.00038775 -154.32560202 0.00006502 -154.19300250 0.00038094 # E+rPT2 -154.36984909 0.00036611 -154.31225145 0.00006158 -154.17791386 0.00035909 # Excit. (au) 0.00000000 0.00054836 0.05894689 0.00039316 0.19154641 0.00054357 # Excit. (eV) 0.00000000 0.01492157 1.60402725 0.01069844 5.21224535 0.01479117 # ============ ============================= ============================= ============================= N_det = 79345 N_states = 3 N_sop = 10545 * State 1 < S^2 > = -1.526872221692203E-014 E = -154.121136571908 Variance = 1.28904761457721 PT norm = 0.243112401200336 PT2 = -0.263412338300520 rPT2 = -0.248712522974314 E+PT2 = -154.384548910209 +/- 3.877473418559634E-004 E+rPT2 = -154.369849094882 +/- 3.661089692752253E-004 * State 2 < S^2 > = -1.753322697066696E-016 E = -154.072662892999 Variance = 1.25654521754935 PT norm = 0.236056938697516 PT2 = -0.252939125511294 rPT2 = -0.239588561267953 E+PT2 = -154.325602018510 +/- 6.501555410937010E-005 E+rPT2 = -154.312251454267 +/- 6.158392078574325E-005 * State 3 < S^2 > = 1.686219574125963E-010 E = -153.929913655216 Variance = 1.26048256914540 PT norm = 0.246660180932097 PT2 = -0.263088844588662 rPT2 = -0.248000203483805 E+PT2 = -154.193002499805 +/- 3.809397597835143E-004 E+rPT2 = -154.177913858700 +/- 3.590921465677941E-004 ----- Variational Energy difference (au | eV) Delta E = 4.847367890940291E-002 1.31903650346717 Delta E = 0.191222916691885 5.20344263301067 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.894689169862882E-002 1.60402725078361 Delta E = 0.191546410403743 5.21224534871501 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.759764061573946E-002 1.56731224439840 Delta E = 0.191935236182388 5.22282584120210 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.391189203486 Vee = 149.688657259365 Vecp = 0.000000000000000E+000 T = 154.131575765168 State 2 --------- Vnn = 99.4498196070447 Ven = -557.210406163423 Vee = 149.609322144128 Vecp = 0.000000000000000E+000 T = 154.078601519252 State 3 --------- Vnn = 99.4498196070447 Ven = -552.193169964086 Vee = 145.190283798739 Vecp = 0.000000000000000E+000 T = 153.623152903086 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3182 -154.39027730 -0.4114 -154.39420844 -0.6198 -154.42935582 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.3066 -154.32984859 0.06042870 1.64434942 -0.4102 -154.33625449 0.05795395 1.57700803 -0.6078 -154.35893672 0.07041910 1.91620201 =========== =================== =================== =================== State 3 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.3073 -154.18811079 0.20216651 5.50123296 -0.3927 -154.19952702 0.19468143 5.29755354 -0.5831 -154.23278182 0.19657400 5.34905299 =========== =================== =================== =================== * Number of unique beta determinants 26770 * Number of unique alpha determinants 26770 .. >>>>> [ RES MEM : 25.067440 GB ] [ VIRT MEM : 32.151199 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7234.033233 s ] [ CPU TIME: 512603.700129 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 3 * Number of states in diagonalization 4 * Number of determinants 176515 * Number of threads for diagonalization 72 * Memory(Gb) 0.3563853465020657 ===== ================ =========== =========== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== ================ =========== =========== 1 -154.0726362807 0.000008 0.134E-01 -153.7743075243 0.095198 0.114E+00 -153.6520839645 1.044738 0.119E+04 2 -154.1213088368 0.000001 0.581E-03 -153.9700913211 0.006697 0.109E-01 -153.8743388937 0.276610 0.304E+00 3 -154.1414883853 0.092471 0.356E-01 -154.1222420976 0.000000 0.122E-03 -153.9813908989 0.001096 0.939E-03 4 -154.1736185623 0.093928 0.141E-02 -154.1223431788 0.000000 0.588E-05 -153.9827772439 0.000315 0.228E-03 5 -154.1761062135 0.081328 0.122E-02 -154.1223537813 0.000000 0.522E-06 -153.9830586740 0.000103 0.307E-04 6 -154.1759625000 0.063551 0.892E-03 -154.1223547832 0.000000 0.617E-07 -153.9831117783 0.000043 0.911E-05 7 -154.1754826668 0.021480 0.187E-02 -154.1223549324 0.000000 0.133E-07 -153.9831292900 0.000031 0.384E-05 8 -154.1766500993 0.001837 0.277E-03 -154.1223549643 0.000000 0.513E-08 -153.9831374714 0.000025 0.922E-06 9 -154.1771201462 0.000182 0.434E-04 -154.1223549765 0.000000 0.106E-08 -153.9831396889 0.000023 0.242E-06 10 -154.1771891503 0.000036 0.107E-04 -154.1223549796 0.000000 0.235E-09 -153.9831401439 0.000022 0.120E-06 11 -154.1772075223 0.000005 0.163E-05 -154.1223549802 0.000000 0.678E-10 -153.9831401009 0.000017 0.214E-06 12 -154.1772111411 0.000001 0.291E-06 -154.1223549804 0.000000 0.189E-10 -153.9831399369 0.000003 0.415E-06 13 -154.1772117803 0.000000 0.646E-07 -154.1223549805 0.000000 0.573E-11 -153.9831403068 0.000000 0.923E-07 14 -154.1772119339 0.000000 0.226E-07 -154.1223549805 0.000000 0.191E-11 -153.9831404278 0.000000 0.158E-07 1 -154.1772119339 0.000000 0.226E-07 -154.1223549805 0.000000 0.191E-11 -153.9831404278 0.000000 0.158E-07 2 -154.1772119743 0.000000 0.798E-08 -154.1223549805 0.000000 0.652E-12 -153.9831404512 0.000000 0.470E-08 3 -154.1772119969 0.000000 0.371E-08 -154.1223549805 0.000000 0.257E-12 -153.9831404602 0.000000 0.150E-08 4 -154.1772120052 0.000000 0.114E-08 -154.1223549805 0.000000 0.768E-13 -153.9831404633 0.000000 0.589E-09 5 -154.1772120074 0.000000 0.300E-09 -154.1223549805 0.000000 0.225E-13 -153.9831404644 0.000000 0.287E-09 6 -154.1772120079 0.000000 0.669E-10 -154.1223549805 0.000000 0.615E-14 -153.9831404648 0.000000 0.159E-09 7 -154.1772120081 0.000000 0.167E-10 -154.1223549805 0.000000 0.177E-14 -153.9831404651 0.000000 0.208E-09 8 -154.1772120081 0.000000 0.526E-11 -154.1223549805 0.000000 0.476E-15 -153.9831404652 0.000000 0.189E-09 9 -154.1772120081 0.000000 0.114E-11 -154.1223549805 0.000000 0.145E-15 -153.9831404652 0.000000 0.173E-09 10 -154.1772120081 0.000000 0.231E-12 -154.1223549805 0.000000 0.434E-16 -153.9831404652 0.000000 0.162E-09 11 -154.1772120081 0.000000 0.296E-13 -154.1223549805 0.000000 0.992E-17 -153.9831404652 0.000000 0.149E-09 12 -154.1772120081 0.000000 0.636E-14 -154.1223549805 0.000000 0.207E-17 -153.9831404652 0.000000 0.129E-09 13 -154.1772120081 0.000000 0.173E-14 -154.1223549805 0.000000 0.418E-18 -153.9831404652 0.000000 0.109E-09 14 -154.1772120081 0.000000 0.558E-15 -154.1223549805 0.000000 0.994E-19 -153.9831404652 0.000000 0.756E-10 ====== ================ =========== =========== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 25.401405 GB ] [ VIRT MEM : 32.485756 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7354.205665 s ] [ CPU TIME: 520709.949257 s ] <<<<< .. .. >>>>> [ RES MEM : 25.283073 GB ] [ VIRT MEM : 32.367096 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7354.223784 s ] [ CPU TIME: 520711.251427 s ] <<<<< .. * Energy of state 1 -154.1772120080919 * S^2 of state 1 0.1358573292727270E-11 * Energy of state 2 -154.1223549805050 * S^2 of state 2 0.5726482322114014E-16 * Energy of state 3 -153.9831404651910 * S^2 of state 3 0.4162298987875662E-09 * Saved determinants 176515 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.240800 0.9098437 0.8857915 # Total weight 2.517077 0.9098437 1.771606 .. >>>>> [ RES MEM : 25.178379 GB ] [ VIRT MEM : 32.259029 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7359.523582 s ] [ CPU TIME: 520815.400706 s ] <<<<< .. * Number of generators 171591 .. >>>>> [ RES MEM : 25.178379 GB ] [ VIRT MEM : 32.259029 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7359.524305 s ] [ CPU TIME: 520815.452345 s ] <<<<< .. * Number of selectors 171591 * Number of comb teeth 100 * pt2_n_tasks_max 18 * PT2 Energy denominator -154.1772120080919 * PT2 Energy denominator -154.1223549805050 * PT2 Energy denominator -153.9831404651910 .. >>>>> [ RES MEM : 25.375492 GB ] [ VIRT MEM : 32.461178 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7359.833951 s ] [ CPU TIME: 520837.376784 s ] <<<<< .. * Number of generators 87823 .. >>>>> [ RES MEM : 25.375492 GB ] [ VIRT MEM : 32.461178 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7359.834442 s ] [ CPU TIME: 520837.412453 s ] <<<<< .. * Number of selectors 87823 * Number of comb teeth 100 * pt2_n_tasks_max 9 * Number of tasks 102663 * Number of fragmented tasks 6250 * Number of threads for PT2 72 * Memory (Gb) 4.445961062647402 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3810310245 0.173E-02 1.0772647297 0.0419764644 428.9929 4 -154.3805219376 0.129E-02 1.0724457323 0.0419466142 520.0939 5 -154.3802111442 0.105E-02 1.0692505114 0.0419353970 559.4811 6 -154.3808171976 0.104E-02 1.0726068019 0.0420562227 627.1765 7 -154.3808133952 0.919E-03 1.0724907019 0.0420586931 709.5479 9 -154.3800980989 0.753E-03 1.0700502634 0.0418598438 887.2193 15 -154.3801452160 0.681E-03 1.0709127578 0.0418372053 930.3529 16 -154.3800854739 0.606E-03 1.0706586219 0.0418189166 960.5275 18 -154.3802203615 0.544E-03 1.0707754379 0.0418647277 980.7649 19 -154.3803884273 0.495E-03 1.0713781348 0.0419153771 1080.4250 20 -154.3802550898 0.488E-03 1.0708921420 0.0418814465 1121.9275 22 -154.3804094344 0.459E-03 1.0714952074 0.0419243688 1259.9529 27 -154.3803686963 0.369E-03 1.0714751991 0.0419134884 1282.9139 28 -154.3804915350 0.377E-03 1.0721791985 0.0419350479 1369.1756 30 -154.3807802647 0.413E-03 1.0736767529 0.0419938628 1399.2182 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 27.754230 GB ] [ VIRT MEM : 33.898502 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8760.251789 s ] [ CPU TIME: 621299.989952 s ] <<<<< .. * Number of generators 27176 .. >>>>> [ RES MEM : 27.754230 GB ] [ VIRT MEM : 33.898502 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8760.252168 s ] [ CPU TIME: 621300.017810 s ] <<<<< .. * Number of selectors 27176 * Number of comb teeth 100 * pt2_n_tasks_max 3 * Number of tasks 27828 * Number of fragmented tasks 326 * Number of threads for PT2 72 * Memory (Gb) 4.441367199718952 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3211536126 0.171E-02 1.0543195014 0.0407691233 937.2071 33 -154.3221766197 0.210E-03 1.0617617766 0.0408991825 939.4380 35 -154.3222063402 0.216E-03 1.0617486621 0.0409099345 958.9871 36 -154.3222657071 0.218E-03 1.0621203607 0.0409196852 978.9660 39 -154.3222433208 0.205E-03 1.0618106261 0.0409220338 983.4149 40 -154.3221742847 0.210E-03 1.0611962365 0.0409166481 988.0285 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 27.658573 GB ] [ VIRT MEM : 33.799397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9752.977258 s ] [ CPU TIME: 692504.290221 s ] <<<<< .. * Number of generators 56901 .. >>>>> [ RES MEM : 27.658573 GB ] [ VIRT MEM : 33.799397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9752.977682 s ] [ CPU TIME: 692504.321261 s ] <<<<< .. * Number of selectors 56901 * Number of comb teeth 100 * pt2_n_tasks_max 6 * Number of tasks 63033 * Number of fragmented tasks 4844 * Number of threads for PT2 72 * Memory (Gb) 4.443621167056262 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1890956611 0.215E-02 1.0610760867 0.0438532858 325.4970 4 -154.1893479113 0.156E-02 1.0606480902 0.0439583385 347.4159 5 -154.1895431827 0.120E-02 1.0626080086 0.0439485773 440.3313 6 -154.1896354147 0.937E-03 1.0629818024 0.0439697772 443.9300 7 -154.1903717977 0.108E-02 1.0675217222 0.0441026799 471.9919 8 -154.1899894835 0.100E-02 1.0651463814 0.0440329134 576.6717 11 -154.1908303900 0.797E-03 1.0689400998 0.0442341204 581.4408 12 -154.1908846544 0.743E-03 1.0691159932 0.0442509631 657.0153 13 -154.1907593825 0.648E-03 1.0686880930 0.0442122768 679.7607 14 -154.1906209238 0.602E-03 1.0678205778 0.0441876880 829.4856 18 -154.1903264152 0.511E-03 1.0668953618 0.0441062754 831.7910 20 -154.1903281943 0.445E-03 1.0672935763 0.0440896959 852.5081 22 -154.1901491300 0.403E-03 1.0667282509 0.0440405293 924.3361 27 -154.1900339041 0.347E-03 1.0666151474 0.0439982609 1015.3864 29 -154.1900414451 0.311E-03 1.0667709759 0.0439935169 1125.9554 ========== ================= =========== =============== =============== ================= n_d = 305732 Using pt2-matching weight in selection # PT2 weight 1.240800 0.9098437 0.8857915 # Total weight 2.517077 0.9098437 1.771606 .. >>>>> [ RES MEM : 27.636127 GB ] [ VIRT MEM : 33.704033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10880.078970 s ] [ CPU TIME: 773365.588272 s ] <<<<< .. * Number of generators 171591 .. >>>>> [ RES MEM : 27.636127 GB ] [ VIRT MEM : 33.704033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10880.079643 s ] [ CPU TIME: 773365.637881 s ] <<<<< .. * Number of selectors 171591 * Number of comb teeth 100 * pt2_n_tasks_max 18 Using pt2-matching weight in selection # PT2 weight 1.164432 0.8080664 1.062769 # Total weight 2.362158 0.8080664 2.125566 * Correlation ratio 0.7336603559084930 Summary at N_det = 176515 ----------------------------------- # ============ ============================= ============================= ============================= State 1 State 2 State 3 # ============ ============================= ============================= ============================= # E -154.17721201 -154.12235498 -153.98314047 # Excit. (au) 0.00000000 0.05485703 0.19407154 # Excit. (eV) 0.00000000 1.49273634 5.28095773 # PT2 -0.20341068 0.00037678 -0.19981930 0.00021045 -0.20690098 0.00031062 # rPT2 -0.19521967 0.00036161 -0.19196475 0.00020218 -0.19818225 0.00029753 # # E+PT2 -154.38062269 0.00037678 -154.32217428 0.00021045 -154.19004145 0.00031062 # E+rPT2 -154.37243168 0.00036161 -154.31431973 0.00020218 -154.18132271 0.00029753 # Excit. (au) 0.00000000 0.00053284 0.05844840 0.00043157 0.19058124 0.00048831 # Excit. (eV) 0.00000000 0.01449944 1.59046268 0.01174357 5.18598179 0.01328752 # ============ ============================= ============================= ============================= N_det = 176515 N_states = 3 N_sop = 20100 * State 1 < S^2 > = 1.358573292727270E-012 E = -154.177212008092 Variance = 1.07297353264251 PT norm = 0.204836301847984 PT2 = -0.203410679854669 rPT2 = -0.195219670386081 E+PT2 = -154.380622687947 +/- 3.767778369089285E-004 E+rPT2 = -154.372431678478 +/- 3.616056206227417E-004 * State 2 < S^2 > = 5.726482322114014E-017 E = -154.122354980505 Variance = 1.06119623654173 PT norm = 0.202278639650604 PT2 = -0.199819304155984 rPT2 = -0.191964750038927 E+PT2 = -154.322174284661 +/- 2.104504532689842E-004 E+rPT2 = -154.314319730544 +/- 2.021780069148016E-004 * State 3 < S^2 > = 4.162298987875662E-010 E = -153.983140465191 Variance = 1.06677097594162 PT norm = 0.209746315699040 PT2 = -0.206900979920125 rPT2 = -0.198182245924971 E+PT2 = -154.190041445111 +/- 3.106161880180328E-004 E+rPT2 = -154.181322711116 +/- 2.975269318967534E-004 ----- Variational Energy difference (au | eV) Delta E = 5.485702758699063E-002 1.49273633623278 Delta E = 0.194071542900986 5.28095773066934 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.844840328567574E-002 1.59046268485765 Delta E = 0.190581242835530 5.18598179119103 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.811194793415098E-002 1.58130726483522 Delta E = 0.191108967362084 5.20034191260044 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.386521508844 Vee = 149.599203495463 Vecp = 0.000000000000000E+000 T = 154.160286398245 State 2 --------- Vnn = 99.4498196070447 Ven = -557.211809455465 Vee = 149.535728812700 Vecp = 0.000000000000000E+000 T = 154.103906055215 State 3 --------- Vnn = 99.4498196070447 Ven = -552.173132642564 Vee = 145.105683540113 Vecp = 0.000000000000000E+000 T = 153.634489030216 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2487 -154.38185670 -0.3182 -154.38611453 -0.4114 -154.39023649 -0.6198 -154.41772001 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.2396 -154.32265666 0.05920004 1.61091581 -0.3066 -154.32650256 0.05961197 1.62212503 -0.4102 -154.33220804 0.05802845 1.57903522 -0.6078 -154.35078100 0.06693901 1.82150393 =========== =================== =================== =================== State 3 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.2480 -154.19488356 0.18697313 5.08780006 -0.3073 -154.19159795 0.19451658 5.29306778 -0.3927 -154.19708600 0.19315049 5.25589460 -0.5831 -154.22278867 0.19493135 5.30435421 =========== =================== =================== =================== * Number of unique beta determinants 53557 * Number of unique alpha determinants 53557 .. >>>>> [ RES MEM : 27.896214 GB ] [ VIRT MEM : 34.031357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10894.965250 s ] [ CPU TIME: 774417.361430 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 3 * Number of states in diagonalization 4 * Number of determinants 395155 * Number of threads for diagonalization 72 * Memory(Gb) 0.7685884013772011 ===== ================ =========== =========== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== ================ =========== =========== 1 -154.1222511075 0.000038 0.825E-02 -153.9452772996 0.112769 0.163E+00 -153.7932162196 0.100964 0.127E+00 2 -154.1881072689 0.012886 0.173E-01 -154.1557477922 0.000002 0.358E-03 -154.0108370283 0.006580 0.104E-01 3 -154.2104337279 0.002354 0.126E-02 -154.1565444810 0.000000 0.642E-04 -154.0246411652 0.000976 0.112E-02 4 -154.2128873384 0.000663 0.143E-03 -154.1566165749 0.000000 0.689E-05 -154.0263315771 0.000254 0.279E-03 5 -154.2131764446 0.000181 0.315E-04 -154.1566274418 0.000000 0.979E-06 -154.0267409950 0.000068 0.455E-04 6 -154.2132266170 0.000059 0.896E-05 -154.1566291438 0.000000 0.119E-06 -154.0268309101 0.000022 0.115E-04 7 -154.2132418529 0.000019 0.187E-05 -154.1566294221 0.000000 0.166E-07 -154.0268576747 0.000013 0.551E-05 8 -154.2132455604 0.000009 0.452E-06 -154.1566294686 0.000000 0.538E-08 -154.0268704354 0.000009 0.223E-05 9 -154.2132462491 0.000005 0.335E-06 -154.1566294813 0.000000 0.161E-08 -154.0268758781 0.000008 0.994E-06 10 -154.2132465112 0.000002 0.163E-06 -154.1566294858 0.000000 0.362E-09 -154.0268772963 0.000008 0.657E-06 11 -154.2132466571 0.000000 0.289E-07 -154.1566294869 0.000000 0.916E-10 -154.0268775075 0.000007 0.513E-06 12 -154.2132467042 0.000000 0.391E-08 -154.1566294871 0.000000 0.254E-10 -154.0268774627 0.000006 0.288E-06 13 -154.2132467124 0.000000 0.838E-09 -154.1566294872 0.000000 0.741E-11 -154.0268774020 0.000005 0.142E-06 14 -154.2132467140 0.000000 0.175E-09 -154.1566294872 0.000000 0.235E-11 -154.0268773275 0.000003 0.869E-07 1 -154.2132467140 0.000000 0.175E-09 -154.1566294872 0.000000 0.235E-11 -154.0268773275 0.000003 0.869E-07 2 -154.2132467143 0.000000 0.609E-10 -154.1566294872 0.000000 0.829E-12 -154.0268773012 0.000003 0.174E-06 3 -154.2132467145 0.000000 0.184E-10 -154.1566294872 0.000000 0.316E-12 -154.0268772682 0.000000 0.362E-07 4 -154.2132467145 0.000000 0.536E-11 -154.1566294872 0.000000 0.939E-13 -154.0268773270 0.000000 0.316E-07 5 -154.2132467145 0.000000 0.189E-11 -154.1566294872 0.000000 0.261E-13 -154.0268773415 0.000000 0.270E-07 6 -154.2132467145 0.000000 0.544E-12 -154.1566294872 0.000000 0.731E-14 -154.0268773439 0.000000 0.198E-07 7 -154.2132467145 0.000000 0.156E-12 -154.1566294872 0.000000 0.200E-14 -154.0268773421 0.000000 0.137E-07 8 -154.2132467145 0.000000 0.438E-13 -154.1566294872 0.000000 0.481E-15 -154.0268773394 0.000000 0.851E-08 9 -154.2132467145 0.000000 0.104E-13 -154.1566294872 0.000000 0.137E-15 -154.0268773362 0.000000 0.329E-08 10 -154.2132467145 -0.000000 0.277E-14 -154.1566294872 0.000000 0.407E-16 -154.0268773347 0.000000 0.816E-09 11 -154.2132467145 -0.000000 0.677E-15 -154.1566294872 0.000000 0.101E-16 -154.0268773343 0.000000 0.162E-09 12 -154.2132467145 -0.000000 0.159E-15 -154.1566294872 0.000000 0.221E-17 -154.0268773343 0.000000 0.386E-10 ====== ================ =========== =========== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 28.431175 GB ] [ VIRT MEM : 34.567348 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11271.462559 s ] [ CPU TIME: 800579.576821 s ] <<<<< .. .. >>>>> [ RES MEM : 27.989758 GB ] [ VIRT MEM : 34.125443 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11271.520089 s ] [ CPU TIME: 800583.709133 s ] <<<<< .. * Energy of state 1 -154.2132467145308 * S^2 of state 1 -0.2206446785109824E-13 * Energy of state 2 -154.1566294872317 * S^2 of state 2 0.1446411681918217E-15 * Energy of state 3 -154.0268773342894 * S^2 of state 3 0.2494950194413462E-09 * Saved determinants 395155 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.164432 0.8080664 1.062769 # Total weight 2.360662 0.8080664 2.127276 .. >>>>> [ RES MEM : 27.932316 GB ] [ VIRT MEM : 34.066315 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11282.880099 s ] [ CPU TIME: 800758.405809 s ] <<<<< .. * Number of generators 387386 .. >>>>> [ RES MEM : 27.932316 GB ] [ VIRT MEM : 34.066315 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11282.881305 s ] [ CPU TIME: 800758.492915 s ] <<<<< .. * Number of selectors 387386 * Number of comb teeth 100 * pt2_n_tasks_max 39 * PT2 Energy denominator -154.2132467145308 * PT2 Energy denominator -154.1566294872317 * PT2 Energy denominator -154.0268773342894 .. >>>>> [ RES MEM : 28.366985 GB ] [ VIRT MEM : 34.508125 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11283.476667 s ] [ CPU TIME: 800791.194150 s ] <<<<< .. * Number of generators 192406 .. >>>>> [ RES MEM : 28.366985 GB ] [ VIRT MEM : 34.508125 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11283.477433 s ] [ CPU TIME: 800791.249782 s ] <<<<< .. * Number of selectors 192406 * Number of comb teeth 100 * pt2_n_tasks_max 20 * Number of tasks 223171 * Number of fragmented tasks 8031 * Number of threads for PT2 72 * Memory (Gb) 9.800784437432885 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3775580146 0.956E-03 0.9048148059 0.0324159108 740.1785 4 -154.3780255491 0.847E-03 0.9068387088 0.0325234347 756.5745 5 -154.3785263037 0.774E-03 0.9109514088 0.0325668547 963.5874 6 -154.3778947614 0.832E-03 0.9073026637 0.0324413636 1010.2806 7 -154.3780070703 0.741E-03 0.9076287140 0.0324814480 1118.3154 8 -154.3777417314 0.745E-03 0.9063796872 0.0324169349 1329.1365 9 -154.3782048104 0.814E-03 0.9094200320 0.0324981929 1391.8764 14 -154.3782524792 0.447E-03 0.9102141786 0.0324877164 1566.5984 18 -154.3783353678 0.321E-03 0.9116365629 0.0324741998 1585.6265 19 -154.3783232638 0.304E-03 0.9118436733 0.0324638861 1743.8500 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 32.974457 GB ] [ VIRT MEM : 38.685383 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13029.883777 s ] [ CPU TIME: 926016.211720 s ] <<<<< .. * Number of generators 54080 .. >>>>> [ RES MEM : 32.974457 GB ] [ VIRT MEM : 38.685383 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13029.884230 s ] [ CPU TIME: 926016.244554 s ] <<<<< .. * Number of selectors 54080 * Number of comb teeth 100 * pt2_n_tasks_max 6 * Number of tasks 60144 * Number of fragmented tasks 4672 * Number of threads for PT2 72 * Memory (Gb) 9.790293967723846 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3182172346 0.138E-02 0.9009365472 0.0314468889 787.9171 12 -154.3206258780 0.737E-03 0.9110408367 0.0320257374 868.3322 15 -154.3201275353 0.594E-03 0.9088986841 0.0319082187 969.3239 20 -154.3200127405 0.429E-03 0.9084116199 0.0318773311 987.0949 22 -154.3198305354 0.402E-03 0.9075389550 0.0318364401 993.6979 23 -154.3198283067 0.384E-03 0.9073941615 0.0318400935 1004.1450 24 -154.3198800803 0.371E-03 0.9076163492 0.0318524038 1050.5719 25 -154.3198696576 0.358E-03 0.9075669156 0.0318488303 1055.8920 26 -154.3198141651 0.349E-03 0.9074029816 0.0318352255 1065.1889 27 -154.3198575631 0.338E-03 0.9075662493 0.0318464873 1133.8109 28 -154.3199055953 0.315E-03 0.9078643370 0.0318539683 1172.6619 29 -154.3199434319 0.306E-03 0.9081156903 0.0318608657 1228.2100 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 33.990765 GB ] [ VIRT MEM : 39.703556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14259.929631 s ] [ CPU TIME: 1014177.485652 s ] <<<<< .. * Number of generators 141669 .. >>>>> [ RES MEM : 33.990765 GB ] [ VIRT MEM : 39.703556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14259.930294 s ] [ CPU TIME: 1014177.533056 s ] <<<<< .. * Number of selectors 141669 * Number of comb teeth 100 * pt2_n_tasks_max 15 * Number of tasks 159209 * Number of fragmented tasks 6652 * Number of threads for PT2 72 * Memory (Gb) 9.796942016594112 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1868743358 0.218E-02 0.8727982406 0.0320450037 727.4551 4 -154.1875640305 0.162E-02 0.8770563711 0.0321300167 805.1639 7 -154.1873083281 0.876E-03 0.8757770660 0.0320647148 902.1750 8 -154.1869937086 0.821E-03 0.8738659805 0.0320037718 930.7559 9 -154.1869397594 0.744E-03 0.8738182120 0.0319866072 1085.8459 12 -154.1873784239 0.536E-03 0.8760492621 0.0320704718 1201.6809 14 -154.1873359542 0.433E-03 0.8760675311 0.0320539269 1275.2113 17 -154.1872814303 0.372E-03 0.8762124038 0.0320274990 1285.6119 18 -154.1872270474 0.355E-03 0.8759467944 0.0320201742 1299.8984 19 -154.1872425983 0.351E-03 0.8762071782 0.0320166570 1334.5413 20 -154.1870720403 0.361E-03 0.8755489903 0.0319730072 1500.1959 24 -154.1871648980 0.358E-03 0.8759862065 0.0319949891 1677.0824 27 -154.1869327357 0.351E-03 0.8745390659 0.0319590866 1807.6150 29 -154.1870719773 0.326E-03 0.8751304713 0.0319910332 1868.4079 33 -154.1870645419 0.265E-03 0.8752628448 0.0319821282 1911.7468 34 -154.1870388258 0.284E-03 0.8749944016 0.0319811317 1947.0559 36 -154.1870754370 0.286E-03 0.8754078383 0.0319795927 1966.9494 37 -154.1870826969 0.278E-03 0.8754318286 0.0319823958 2038.9400 40 -154.1871245369 0.262E-03 0.8756393201 0.0319908039 2042.9478 41 -154.1870559437 0.258E-03 0.8750174637 0.0319843718 2277.1585 ========== ================= =========== =============== =============== ================= n_d = 684428 Using pt2-matching weight in selection # PT2 weight 1.164432 0.8080664 1.062769 # Total weight 2.360662 0.8080664 2.127276 .. >>>>> [ RES MEM : 34.282074 GB ] [ VIRT MEM : 39.828186 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16539.778855 s ] [ CPU TIME: 1177629.583840 s ] <<<<< .. * Number of generators 387386 .. >>>>> [ RES MEM : 34.282074 GB ] [ VIRT MEM : 39.828186 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16539.780043 s ] [ CPU TIME: 1177629.669650 s ] <<<<< .. * Number of selectors 387386 * Number of comb teeth 100 * pt2_n_tasks_max 39 Using pt2-matching weight in selection # PT2 weight 1.111048 0.8648452 1.040708 # Total weight 2.252437 0.8648452 2.083117 * Correlation ratio 0.7822398342729882 Summary at N_det = 395155 ----------------------------------- # ============ ============================= ============================= ============================= State 1 State 2 State 3 # ============ ============================= ============================= ============================= # E -154.21324671 -154.15662949 -154.02687733 # Excit. (au) 0.00000000 0.05661723 0.18636938 # Excit. (eV) 0.00000000 1.54063383 5.07137113 # PT2 -0.16490970 0.00027531 -0.16339525 0.00028864 -0.16017861 0.00025804 # rPT2 -0.15973119 0.00026667 -0.15834748 0.00027972 -0.15521418 0.00025004 # # E+PT2 -154.37815642 0.00027531 -154.32002474 0.00028864 -154.18705594 0.00025804 # E+rPT2 -154.37297790 0.00026667 -154.31497696 0.00027972 -154.18209152 0.00025004 # Excit. (au) 0.00000000 0.00038935 0.05813167 0.00039889 0.19110047 0.00037733 # Excit. (eV) 0.00000000 0.01059475 1.58184404 0.01085426 5.20011076 0.01026776 # ============ ============================= ============================= ============================= N_det = 395155 N_states = 3 N_sop = 40154 * State 1 < S^2 > = -2.206446785109824E-014 E = -154.213246714531 Variance = 0.911068813801539 PT norm = 0.180056046339523 PT2 = -0.164909701872914 rPT2 = -0.159731188033460 E+PT2 = -154.378156416404 +/- 2.753118905261598E-004 E+rPT2 = -154.372977902564 +/- 2.666665141834478E-004 * State 2 < S^2 > = 1.446411681918217E-016 E = -154.156629487232 Variance = 0.908525846034389 PT norm = 0.178543726727423 PT2 = -0.163395254990284 rPT2 = -0.158347475947957 E+PT2 = -154.320024742222 +/- 2.886413545106807E-004 E+rPT2 = -154.314976963180 +/- 2.797243404876318E-004 * State 3 < S^2 > = 2.494950194413462E-010 E = -154.026877334289 Variance = 0.875017463683371 PT norm = 0.178841750742791 PT2 = -0.160178609382432 rPT2 = -0.155214181297813 E+PT2 = -154.187055943672 +/- 2.580382648912551E-004 E+rPT2 = -154.182091515587 +/- 2.500408649008847E-004 ----- Variational Energy difference (au | eV) Delta E = 5.661722729911389E-002 1.54063382876728 Delta E = 0.186369380241388 5.07137112754315 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.813167418174348E-002 1.58184404358271 Delta E = 0.191100472731869 5.20011076184836 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.800093938461259E-002 1.57828656716316 Delta E = 0.190886386977013 5.19428518945771 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.356887237079 Vee = 149.521766942777 Vecp = 0.000000000000000E+000 T = 154.172053972727 State 2 --------- Vnn = 99.4498196070447 Ven = -557.203786271220 Vee = 149.474667550457 Vecp = 0.000000000000000E+000 T = 154.122669626486 State 3 --------- Vnn = 99.4498196070447 Ven = -552.207837092188 Vee = 145.070684429529 Vecp = 0.000000000000000E+000 T = 153.660455721325 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1952 -154.37543642 -0.2487 -154.37903948 -0.3182 -154.38297603 -0.4114 -154.38697134 -0.6198 -154.40959724 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1920 -154.31807273 0.05736369 1.56094619 -0.2396 -154.32057575 0.05846373 1.59087976 -0.3066 -154.32399524 0.05898078 1.60494950 -0.4102 -154.32910401 0.05786733 1.57465075 -0.6078 -154.34487565 0.06472159 1.76116492 =========== =================== =================== =================== State 3 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1982 -154.18486868 0.19056774 5.18561435 -0.2480 -154.18959232 0.18944716 5.15512181 -0.3073 -154.18969823 0.19327780 5.25935878 -0.3927 -154.19398462 0.19298672 5.25143818 -0.5831 -154.21470736 0.19488988 5.30322575 =========== =================== =================== =================== * Number of unique beta determinants 113814 * Number of unique alpha determinants 113814 .. >>>>> [ RES MEM : 34.783810 GB ] [ VIRT MEM : 40.496075 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16600.063668 s ] [ CPU TIME: 1181873.238523 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 3 * Number of states in diagonalization 4 * Number of determinants 924082 * Number of threads for diagonalization 72 * Memory(Gb) 1.745034810155630 ===== ================ =========== =========== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== ================ =========== =========== 1 -153.9613614961 0.125370 0.148E+00 -153.8328951315 0.098263 0.122E+00 -149.9827061469 0.860909 0.310E+05 2 -154.2204393668 0.008125 0.916E-02 -154.0409524139 0.006857 0.890E-02 -152.0765475236 0.750882 0.715E+04 3 -154.2370024420 0.001773 0.155E-02 -154.0557207477 0.001113 0.113E-02 -153.7504242346 0.057556 0.507E+00 4 -154.2392373545 0.000816 0.193E-03 -154.1284478008 0.005716 0.323E-01 -154.0576208552 0.000278 0.212E-03 5 -154.2396014812 0.000329 0.322E-04 -154.1715806601 0.000895 0.467E-02 -154.0580219937 0.000073 0.467E-04 6 -154.2396602995 0.000291 0.791E-05 -154.1789745127 0.000154 0.617E-03 -154.0581319965 0.000026 0.166E-04 7 -154.2396728540 0.000238 0.338E-05 -154.1803373425 0.000029 0.108E-03 -154.0581731366 0.000011 0.632E-05 8 -154.2396742326 0.000162 0.537E-05 -154.1805428886 0.000008 0.167E-04 -154.0581909740 0.000005 0.225E-05 9 -154.2396745236 0.000078 0.335E-05 -154.1805764646 0.000003 0.374E-05 -154.0581969683 0.000004 0.895E-06 10 -154.2396764700 0.000017 0.129E-05 -154.1805850058 0.000001 0.721E-06 -154.0581985613 0.000003 0.444E-06 11 -154.2396786451 0.000002 0.346E-06 -154.1805868388 0.000000 0.169E-06 -154.0581989877 0.000001 0.153E-06 12 -154.2396793365 0.000000 0.837E-07 -154.1805872381 0.000000 0.536E-07 -154.0581991188 0.000000 0.446E-07 13 -154.2396794901 0.000000 0.204E-07 -154.1805873445 0.000000 0.144E-07 -154.0581991629 0.000000 0.148E-07 14 -154.2396795321 0.000000 0.364E-08 -154.1805873779 0.000000 0.286E-08 -154.0581991773 0.000000 0.403E-08 1 -154.2396795321 0.000000 0.364E-08 -154.1805873779 0.000000 0.286E-08 -154.0581991773 0.000000 0.403E-08 2 -154.2396795395 0.000000 0.125E-08 -154.1805873844 0.000000 0.109E-08 -154.0581991822 0.000000 0.131E-08 3 -154.2396795421 0.000000 0.462E-09 -154.1805873873 0.000000 0.481E-09 -154.0581991856 0.000000 0.177E-08 4 -154.2396795429 0.000000 0.889E-10 -154.1805873884 0.000000 0.150E-09 -154.0581991877 0.000000 0.209E-08 5 -154.2396795431 0.000000 0.200E-10 -154.1805873887 0.000000 0.428E-10 -154.0581991875 0.000000 0.218E-08 6 -154.2396795432 0.000000 0.512E-11 -154.1805873888 0.000000 0.117E-10 -154.0581991880 0.000000 0.459E-08 7 -154.2396795432 0.000000 0.134E-11 -154.1805873888 0.000000 0.256E-11 -154.0581991880 0.000000 0.485E-08 8 -154.2396795432 0.000000 0.306E-12 -154.1805873888 0.000000 0.608E-12 -154.0581991875 0.000000 0.407E-08 9 -154.2396795432 -0.000000 0.974E-13 -154.1805873888 0.000000 0.164E-12 -154.0581991864 0.000000 0.270E-08 10 -154.2396795432 -0.000000 0.247E-13 -154.1805873888 0.000000 0.417E-13 -154.0581991850 0.000000 0.989E-09 11 -154.2396795432 -0.000000 0.663E-14 -154.1805873888 0.000000 0.112E-13 -154.0581991845 0.000000 0.188E-09 12 -154.2396795432 -0.000000 0.172E-14 -154.1805873889 0.000000 0.277E-14 -154.0581991844 0.000000 0.291E-10 ====== ================ =========== =========== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 35.665874 GB ] [ VIRT MEM : 41.323948 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18130.774326 s ] [ CPU TIME: 1288655.815420 s ] <<<<< .. .. >>>>> [ RES MEM : 34.633301 GB ] [ VIRT MEM : 40.289757 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18130.908253 s ] [ CPU TIME: 1288661.724294 s ] <<<<< .. * Energy of state 1 -154.2396795432030 * S^2 of state 1 -0.3721914316489950E-12 * Energy of state 2 -154.1805873888505 * S^2 of state 2 0.2652197415998219E-14 * Energy of state 3 -154.0581991843887 * S^2 of state 3 0.2096300022916519E-09 * Saved determinants 924082 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.111048 0.8648452 1.040708 # Total weight 2.254386 0.8648452 2.087250 .. >>>>> [ RES MEM : 34.472946 GB ] [ VIRT MEM : 40.129646 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18156.905951 s ] [ CPU TIME: 1289005.558572 s ] <<<<< .. * Number of generators 906659 .. >>>>> [ RES MEM : 34.472946 GB ] [ VIRT MEM : 40.129646 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18156.908259 s ] [ CPU TIME: 1289005.722620 s ] <<<<< .. * Number of selectors 906659 * Number of comb teeth 100 * pt2_n_tasks_max 91 * PT2 Energy denominator -154.2396795432030 * PT2 Energy denominator -154.1805873888505 * PT2 Energy denominator -154.0581991843887 .. >>>>> [ RES MEM : 35.519054 GB ] [ VIRT MEM : 41.190487 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18158.318537 s ] [ CPU TIME: 1289060.855671 s ] <<<<< .. * Number of generators 424701 .. >>>>> [ RES MEM : 35.519054 GB ] [ VIRT MEM : 41.190487 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18158.319803 s ] [ CPU TIME: 1289060.947257 s ] <<<<< .. * Number of selectors 424701 * Number of comb teeth 100 * pt2_n_tasks_max 43 * Number of tasks 488220 * Number of fragmented tasks 9507 * Number of threads for PT2 72 * Memory (Gb) 22.75337255101651 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3760264776 0.387E-03 0.7836764102 0.0257120323 1307.1749 4 -154.3750744663 0.112E-02 0.7789640923 0.0255115716 1656.8679 6 -154.3761997781 0.106E-02 0.7846120578 0.0257396990 2023.3101 7 -154.3765112752 0.971E-03 0.7871372328 0.0257699033 2084.1989 11 -154.3768727473 0.684E-03 0.7869203779 0.0259231490 2344.2259 14 -154.3768877139 0.621E-03 0.7874210676 0.0259098911 2528.2210 18 -154.3768435859 0.494E-03 0.7869073844 0.0259073052 2799.9428 20 -154.3766598833 0.461E-03 0.7863359287 0.0258601380 3059.7281 24 -154.3767114731 0.386E-03 0.7864772797 0.0258756513 3172.3868 27 -154.3765993344 0.359E-03 0.7855914499 0.0258616782 3460.8188 28 -154.3765567381 0.348E-03 0.7852598782 0.0258563081 3523.9379 29 -154.3766007320 0.339E-03 0.7855983271 0.0258624472 3614.6979 30 -154.3765976046 0.327E-03 0.7855489133 0.0258666163 3703.5391 31 -154.3765438081 0.321E-03 0.7851749559 0.0258579925 3750.0819 33 -154.3766926079 0.340E-03 0.7860393373 0.0258872692 3976.8328 34 -154.3767048329 0.328E-03 0.7859904702 0.0258934984 3992.6489 36 -154.3766987658 0.319E-03 0.7861829330 0.0258856298 4174.1509 39 -154.3765691903 0.297E-03 0.7857115116 0.0258551383 4250.2568 43 -154.3766048500 0.265E-03 0.7858455903 0.0258640630 4613.5418 44 -154.3766351340 0.260E-03 0.7860518882 0.0258680817 4615.2568 50 -154.3766703596 0.253E-03 0.7859254397 0.0258833989 4723.7100 51 -154.3766762317 0.248E-03 0.7859029818 0.0258856368 4734.4208 53 -154.3766598974 0.239E-03 0.7857965625 0.0258852880 4948.4771 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 38.145504 GB ] [ VIRT MEM : 44.192997 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23149.391896 s ] [ CPU TIME: 1645562.616044 s ] <<<<< .. * Number of generators 111941 .. >>>>> [ RES MEM : 38.145504 GB ] [ VIRT MEM : 44.192997 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23149.392458 s ] [ CPU TIME: 1645562.657517 s ] <<<<< .. * Number of selectors 111941 * Number of comb teeth 100 * pt2_n_tasks_max 12 * Number of tasks 126181 * Number of fragmented tasks 5509 * Number of threads for PT2 72 * Memory (Gb) 22.72967943202704 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3168133990 0.178E-02 0.7805842346 0.0257447502 691.1664 5 -154.3171306068 0.921E-03 0.7827649626 0.0257868664 737.1022 6 -154.3176821855 0.922E-03 0.7851296919 0.0259218234 812.3712 7 -154.3183377700 0.101E-02 0.7885292292 0.0260603469 897.1562 8 -154.3181007244 0.782E-03 0.7879904977 0.0259880198 1038.5901 10 -154.3181039297 0.618E-03 0.7874851547 0.0260158946 1070.6652 11 -154.3182946182 0.586E-03 0.7888456694 0.0260456083 1072.9932 12 -154.3183619431 0.522E-03 0.7888951020 0.0260668194 1151.3981 14 -154.3179593826 0.530E-03 0.7870784004 0.0259722932 1189.7193 15 -154.3178735466 0.492E-03 0.7862061315 0.0259696330 1281.8963 17 -154.3176904985 0.425E-03 0.7849994453 0.0259458329 1297.0003 19 -154.3176791304 0.380E-03 0.7853889366 0.0259256022 1397.3291 20 -154.3176868127 0.351E-03 0.7857760619 0.0259147297 1407.1376 22 -154.3178076613 0.334E-03 0.7869035720 0.0259288935 1448.7291 23 -154.3178459696 0.298E-03 0.7871692094 0.0259337188 1503.5244 24 -154.3179552311 0.306E-03 0.7879677628 0.0259508859 1591.7891 26 -154.3181913547 0.347E-03 0.7894856052 0.0259906517 1612.3475 27 -154.3183207139 0.358E-03 0.7901401560 0.0260144981 1656.9751 28 -154.3182766264 0.348E-03 0.7898695623 0.0260080126 1719.3331 29 -154.3183158426 0.347E-03 0.7902917098 0.0260086767 1779.3382 30 -154.3182914418 0.336E-03 0.7900779498 0.0260061669 1814.5191 32 -154.3183099162 0.318E-03 0.7903415103 0.0260048128 2018.8012 38 -154.3182019668 0.300E-03 0.7893666513 0.0259982411 2029.3400 39 -154.3182331209 0.294E-03 0.7896353902 0.0260012097 2066.7881 41 -154.3182793675 0.287E-03 0.7895946037 0.0260177444 2102.6531 42 -154.3182527684 0.281E-03 0.7893187401 0.0260161513 2167.0853 44 -154.3182753646 0.275E-03 0.7896850562 0.0260126717 2214.5862 45 -154.3183188332 0.279E-03 0.7899682123 0.0260200724 2230.0494 47 -154.3183138552 0.267E-03 0.7901078915 0.0260156537 2314.1559 48 -154.3183741847 0.264E-03 0.7904131702 0.0260267832 2330.4463 50 -154.3183861818 0.255E-03 0.7902466774 0.0260353020 2354.6737 51 -154.3184005651 0.250E-03 0.7903976015 0.0260361452 2446.7682 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 40.358704 GB ] [ VIRT MEM : 46.335121 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25600.453177 s ] [ CPU TIME: 1817676.936260 s ] <<<<< .. * Number of generators 372218 .. >>>>> [ RES MEM : 40.358704 GB ] [ VIRT MEM : 46.335121 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25600.454353 s ] [ CPU TIME: 1817677.021442 s ] <<<<< .. * Number of selectors 372218 * Number of comb teeth 100 * pt2_n_tasks_max 38 * Number of tasks 424522 * Number of fragmented tasks 8144 * Number of threads for PT2 72 * Memory (Gb) 22.74940479122102 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1842280466 0.919E-03 0.7190739806 0.0240931290 1115.5511 4 -154.1845039574 0.653E-03 0.7192216248 0.0241834601 1301.5130 5 -154.1847699727 0.593E-03 0.7203956107 0.0242146240 1516.8780 7 -154.1858800575 0.801E-03 0.7278450484 0.0243835865 1588.6990 8 -154.1856553902 0.700E-03 0.7264485718 0.0243432899 1754.1449 9 -154.1858592186 0.665E-03 0.7279093055 0.0243750605 1766.2513 10 -154.1859427383 0.614E-03 0.7289347116 0.0243802363 1868.8991 11 -154.1859474642 0.558E-03 0.7288880858 0.0243813167 1949.3400 12 -154.1859929862 0.500E-03 0.7290988738 0.0243866897 2364.4191 14 -154.1860195139 0.485E-03 0.7291208126 0.0243983269 2659.9959 23 -154.1857880411 0.424E-03 0.7288478483 0.0243206805 2750.3769 26 -154.1857436226 0.379E-03 0.7286842012 0.0243065779 2772.8098 27 -154.1858555823 0.382E-03 0.7293992597 0.0243229717 2939.3829 28 -154.1858438224 0.367E-03 0.7292167334 0.0243259343 3110.3260 29 -154.1860033954 0.389E-03 0.7305183849 0.0243416358 3249.2000 32 -154.1860340362 0.355E-03 0.7308647667 0.0243468169 3263.0739 33 -154.1859636553 0.351E-03 0.7303561352 0.0243372608 3314.9035 34 -154.1860088729 0.306E-03 0.7302781229 0.0243568600 3498.6998 38 -154.1859667951 0.276E-03 0.7299733542 0.0243529195 3575.9049 41 -154.1860637676 0.252E-03 0.7305913476 0.0243661849 3578.9112 42 -154.1860802713 0.246E-03 0.7306386989 0.0243709365 3733.3470 43 -154.1860253611 0.231E-03 0.7302831353 0.0243621358 4038.9584 ========== ================= =========== =============== =============== ================= n_d = 1600556 Using pt2-matching weight in selection # PT2 weight 1.111048 0.8648452 1.040708 # Total weight 2.254386 0.8648452 2.087250 .. >>>>> [ RES MEM : 40.570751 GB ] [ VIRT MEM : 46.204472 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29645.242766 s ] [ CPU TIME: 2106537.464912 s ] <<<<< .. * Number of generators 906659 .. >>>>> [ RES MEM : 40.570751 GB ] [ VIRT MEM : 46.204472 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29645.245146 s ] [ CPU TIME: 2106537.633986 s ] <<<<< .. * Number of selectors 906659 * Number of comb teeth 100 * pt2_n_tasks_max 91 Using pt2-matching weight in selection # PT2 weight 1.143429 1.055114 0.8288794 # Total weight 2.320091 1.055114 1.662405 * Correlation ratio 0.8179225381954790 Summary at N_det = 924082 ----------------------------------- # ============ ============================= ============================= ============================= State 1 State 2 State 3 # ============ ============================= ============================= ============================= # E -154.23967954 -154.18058739 -154.05819918 # Excit. (au) 0.00000000 0.05909215 0.18148036 # Excit. (eV) 0.00000000 1.60798005 4.93833403 # PT2 -0.13707591 0.00024014 -0.13781364 0.00024041 -0.12788836 0.00023447 # rPT2 -0.13361488 0.00023407 -0.13431619 0.00023431 -0.12484551 0.00022889 # # E+PT2 -154.37675546 0.00024014 -154.31840103 0.00024041 -154.18608755 0.00023447 # E+rPT2 -154.37329443 0.00023407 -154.31490358 0.00023431 -154.18304469 0.00022889 # Excit. (au) 0.00000000 0.00033961 0.05835443 0.00033980 0.19066791 0.00033562 # Excit. (eV) 0.00000000 0.00924113 1.58790545 0.00924637 5.18834016 0.00913267 # ============ ============================= ============================= ============================= N_det = 924082 N_states = 3 N_sop = 82977 * State 1 < S^2 > = -3.721914316489950E-013 E = -154.239679543203 Variance = 0.786332896794573 PT norm = 0.160944198876299 PT2 = -0.137075914802099 rPT2 = -0.133614883770958 E+PT2 = -154.376755458005 +/- 2.401371449586480E-004 E+rPT2 = -154.373294426974 +/- 2.340739199812235E-004 * State 2 < S^2 > = 2.652197415998219E-015 E = -154.180587388850 Variance = 0.790329326531235 PT norm = 0.161365893594239 PT2 = -0.137813642660540 rPT2 = -0.134316189890800 E+PT2 = -154.318401031511 +/- 2.404094714257097E-004 E+rPT2 = -154.314903578741 +/- 2.343083282044920E-004 * State 3 < S^2 > = 2.096300022916519E-010 E = -154.058199184389 Variance = 0.730639308262550 PT norm = 0.156118400049324 PT2 = -0.127888362231063 rPT2 = -0.124845508296138 E+PT2 = -154.186087546620 +/- 2.344664484443688E-004 E+rPT2 = -154.183044692685 +/- 2.288877769936567E-004 ----- Variational Energy difference (au | eV) Delta E = 5.909215435255533E-002 1.60798005047678 Delta E = 0.181480358814298 4.93833402630276 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.835442649411418E-002 1.58790544510739 Delta E = 0.190667911385334 5.18834016347610 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.839084823270468E-002 1.58889653148255 Delta E = 0.190249734289097 5.17696098064407 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.348488885223 Vee = 149.466522251230 Vecp = 0.000000000000000E+000 T = 154.192467483745 State 2 --------- Vnn = 99.4498196070447 Ven = -557.193855350117 Vee = 149.423813099373 Vecp = 0.000000000000000E+000 T = 154.139635254848 State 3 --------- Vnn = 99.4498196070447 Ven = -552.286056623435 Vee = 145.074494814972 Vecp = 0.000000000000000E+000 T = 153.703543017029 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1597 -154.37491381 -0.1952 -154.37519515 -0.2487 -154.37767410 -0.3182 -154.38100588 -0.4114 -154.38464758 -0.6198 -154.40379904 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1583 -154.31449342 0.06042040 1.64412336 -0.1920 -154.31646699 0.05872816 1.59807539 -0.2396 -154.31884636 0.05882774 1.60078484 -0.3066 -154.32198934 0.05901654 1.60592254 -0.4102 -154.32664362 0.05800396 1.57836885 -0.6078 -154.34041333 0.06338571 1.72481372 =========== =================== =================== =================== State 3 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1552 -154.18696320 0.18795061 5.11439866 -0.1982 -154.18583689 0.18935826 5.15270263 -0.2480 -154.18836303 0.18931107 5.15141873 -0.3073 -154.18881677 0.19218912 5.22973434 -0.3927 -154.19216182 0.19248576 5.23780641 -0.5831 -154.20910992 0.19468911 5.29776266 =========== =================== =================== =================== * Number of unique beta determinants 239198 * Number of unique alpha determinants 239198 .. >>>>> [ RES MEM : 42.003963 GB ] [ VIRT MEM : 47.952003 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29907.642102 s ] [ CPU TIME: 2124220.835661 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 3 * Number of states in diagonalization 4 * Number of determinants 2255338 * Number of threads for diagonalization 72 * Memory(Gb) 4.082738425582647 ===== ================ =========== =========== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== ================ =========== =========== 1 -154.1788186699 0.000856 0.547E-02 -153.9474809613 0.133249 0.249E+00 -153.8008487584 0.122878 0.198E+00 2 -154.2256622355 0.008319 0.163E-01 -154.1999021013 0.000056 0.292E-03 -154.0510398032 0.007501 0.131E-01 3 -154.2540099692 0.002155 0.177E-02 -154.2007489002 0.000005 0.410E-04 -154.0737425301 0.001611 0.173E-02 4 -154.2579036914 0.000431 0.253E-03 -154.2008420420 0.000001 0.143E-04 -154.0767269322 0.000600 0.489E-03 5 -154.2585253574 0.000097 0.652E-04 -154.2008638557 0.000000 0.315E-05 -154.0775205080 0.000328 0.959E-04 6 -154.2586451861 0.000059 0.172E-04 -154.2008699768 0.000000 0.556E-06 -154.0777478805 0.000214 0.324E-04 7 -154.2586820915 0.000039 0.357E-05 -154.2008710491 0.000000 0.563E-07 -154.0778085947 0.000251 0.889E-05 8 -154.2586913542 0.000031 0.137E-05 -154.2008712017 0.000000 0.101E-07 -154.0778300604 0.000222 0.322E-05 9 -154.2586935233 0.000034 0.254E-06 -154.2008712290 0.000000 0.270E-08 -154.0778372131 0.000224 0.155E-05 10 -154.2586941231 0.000030 0.306E-06 -154.2008712356 0.000000 0.649E-09 -154.0778396625 0.000230 0.656E-06 11 -154.2586938969 0.000020 0.435E-06 -154.2008712372 0.000000 0.120E-09 -154.0778406991 0.000225 0.124E-05 12 -154.2586939083 0.000003 0.357E-06 -154.2008712375 0.000000 0.294E-10 -154.0778407534 0.000225 0.112E-05 13 -154.2586944114 0.000000 0.546E-07 -154.2008712376 0.000000 0.838E-11 -154.0778405759 0.000221 0.984E-06 14 -154.2586945333 0.000000 0.105E-07 -154.2008712377 0.000000 0.257E-11 -154.0778404356 0.000218 0.109E-05 1 -154.2586945333 0.000000 0.105E-07 -154.2008712375 0.000000 0.257E-11 -154.0778404356 0.000218 0.109E-05 2 -154.2586945536 0.000000 0.298E-08 -154.2008712374 0.000000 0.877E-12 -154.0778399932 0.000207 0.149E-05 3 -154.2586945618 0.000000 0.860E-09 -154.2008712374 0.000000 0.381E-12 -154.0778376695 0.000150 0.328E-05 4 -154.2586945635 0.000000 0.240E-09 -154.2008712374 0.000000 0.128E-12 -154.0778373237 0.000078 0.403E-05 5 -154.2586945639 0.000000 0.146E-09 -154.2008712374 0.000000 0.386E-13 -154.0778413541 0.000058 0.513E-05 6 -154.2586945641 0.000000 0.412E-10 -154.2008712374 0.000000 0.108E-13 -154.0778422012 0.000036 0.364E-05 7 -154.2586945641 0.000000 0.641E-11 -154.2008712374 0.000000 0.231E-14 -154.0778413919 0.000012 0.152E-05 8 -154.2586945642 0.000000 0.153E-11 -154.2008712374 0.000000 0.668E-15 -154.0778409709 0.000002 0.239E-06 9 -154.2586945642 0.000000 0.400E-12 -154.2008712375 0.000000 0.176E-15 -154.0778410060 0.000000 0.464E-07 10 -154.2586945642 0.000000 0.124E-12 -154.2008712375 0.000000 0.364E-16 -154.0778410290 0.000000 0.106E-07 11 -154.2586945642 0.000000 0.283E-13 -154.2008712375 -0.000000 0.997E-17 -154.0778410402 0.000000 0.261E-08 12 -154.2586945642 0.000000 0.767E-14 -154.2008712375 -0.000000 0.448E-17 -154.0778410449 0.000000 0.601E-09 13 -154.2586945642 0.000000 0.187E-14 -154.2008712375 -0.000000 0.352E-17 -154.0778410462 0.000000 0.153E-09 14 -154.2586945642 0.000000 0.471E-15 -154.2008712375 -0.000000 0.371E-17 -154.0778410466 0.000000 0.474E-10 ====== ================ =========== =========== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 43.731625 GB ] [ VIRT MEM : 49.671600 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37198.228603 s ] [ CPU TIME: 2613904.915193 s ] <<<<< .. .. >>>>> [ RES MEM : 41.211121 GB ] [ VIRT MEM : 47.150593 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37198.597574 s ] [ CPU TIME: 2613911.964334 s ] <<<<< .. * Energy of state 1 -154.2586945641604 * S^2 of state 1 0.1242125784329835E-13 * Energy of state 2 -154.2008712375071 * S^2 of state 2 -0.6753644097764596E-17 * Energy of state 3 -154.0778410465582 * S^2 of state 3 0.1111824100657748E-09 * Saved determinants 2255338 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.143429 1.055114 0.8288794 # Total weight 2.315932 1.055114 1.660931 .. >>>>> [ RES MEM : 40.823650 GB ] [ VIRT MEM : 46.787792 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37262.659635 s ] [ CPU TIME: 2614690.226386 s ] <<<<< .. * Number of generators 2210313 .. >>>>> [ RES MEM : 40.823650 GB ] [ VIRT MEM : 46.787792 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37262.664779 s ] [ CPU TIME: 2614690.591379 s ] <<<<< .. * Number of selectors 2210313 * Number of comb teeth 100 * pt2_n_tasks_max 222 * PT2 Energy denominator -154.2586945641604 * PT2 Energy denominator -154.2008712375071 * PT2 Energy denominator -154.0778410465582 .. >>>>> [ RES MEM : 43.367264 GB ] [ VIRT MEM : 49.350334 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37266.072161 s ] [ CPU TIME: 2614788.986778 s ] <<<<< .. * Number of generators 986667 .. >>>>> [ RES MEM : 43.367264 GB ] [ VIRT MEM : 49.350334 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37266.074499 s ] [ CPU TIME: 2614788.989055 s ] <<<<< .. * Number of selectors 986667 * Number of comb teeth 100 * pt2_n_tasks_max 99 * Number of tasks 1112459 * Number of fragmented tasks 10639 * Number of threads for PT2 72 * Memory (Gb) 55.35202865708619 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3759001398 0.148E-02 0.6925677631 0.0214563477 2367.8926 4 -154.3755973706 0.109E-02 0.6911110510 0.0213969280 2538.5072 5 -154.3748358004 0.117E-02 0.6853931972 0.0212907365 3139.6355 7 -154.3759928281 0.115E-02 0.6909803433 0.0215323680 3233.5208 8 -154.3757073764 0.103E-02 0.6888442131 0.0214966837 3497.1246 9 -154.3754835903 0.908E-03 0.6879934345 0.0214381818 3744.7357 12 -154.3757021812 0.720E-03 0.6900346376 0.0214605227 3873.5627 13 -154.3758119772 0.651E-03 0.6910266643 0.0214704274 3955.7226 14 -154.3759769252 0.625E-03 0.6919021947 0.0215087576 4236.2112 16 -154.3759157177 0.556E-03 0.6915974897 0.0214938224 4316.5267 17 -154.3758715223 0.530E-03 0.6909807305 0.0214984894 4915.1317 20 -154.3757126002 0.470E-03 0.6909627677 0.0214460868 5054.6126 23 -154.3755909656 0.415E-03 0.6901868342 0.0214289969 5173.5737 25 -154.3755243568 0.413E-03 0.6900739331 0.0214087998 5313.0388 27 -154.3755860554 0.392E-03 0.6904667356 0.0214183127 5820.7817 28 -154.3755939878 0.378E-03 0.6905849635 0.0214196715 5968.4750 29 -154.3756920737 0.378E-03 0.6913856752 0.0214320677 6078.9746 31 -154.3757159746 0.372E-03 0.6916540323 0.0214324480 6336.8026 33 -154.3757724920 0.354E-03 0.6916337562 0.0214520517 6621.3866 34 -154.3757542348 0.344E-03 0.6914499004 0.0214508164 6668.8308 35 -154.3757550127 0.328E-03 0.6915322250 0.0214497530 6870.6596 40 -154.3757244807 0.282E-03 0.6914899422 0.0214424799 7061.7115 41 -154.3756436966 0.286E-03 0.6910059290 0.0214289448 7622.2586 46 -154.3755642482 0.259E-03 0.6902681998 0.0214216319 7728.1127 48 -154.3757338602 0.247E-03 0.6916293901 0.0214416326 7923.0856 50 -154.3757190828 0.234E-03 0.6912567646 0.0214454343 8267.4137 51 -154.3757317419 0.229E-03 0.6912772752 0.0214490754 8271.7586 55 -154.3758034635 0.234E-03 0.6919631050 0.0214555130 8391.6156 60 -154.3757854500 0.221E-03 0.6918811211 0.0214521153 8418.3846 63 -154.3758961258 0.217E-03 0.6924555892 0.0214718910 8606.2225 64 -154.3759047075 0.214E-03 0.6925779822 0.0214716204 8793.8035 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 47.148335 GB ] [ VIRT MEM : 53.651649 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46071.923162 s ] [ CPU TIME: 3245654.588762 s ] <<<<< .. * Number of generators 286661 .. >>>>> [ RES MEM : 47.148335 GB ] [ VIRT MEM : 53.651649 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46071.923981 s ] [ CPU TIME: 3245654.589536 s ] <<<<< .. * Number of selectors 286661 * Number of comb teeth 100 * pt2_n_tasks_max 29 * Number of tasks 320257 * Number of fragmented tasks 6233 * Number of threads for PT2 72 * Memory (Gb) 55.29897502612322 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3149720410 0.141E-02 0.6777158703 0.0207891826 1155.9504 5 -154.3151289810 0.937E-03 0.6777887708 0.0208343633 1407.9918 7 -154.3150180241 0.668E-03 0.6761058624 0.0208355928 1523.8280 8 -154.3150893076 0.589E-03 0.6771325832 0.0208316612 1676.4860 9 -154.3154529003 0.600E-03 0.6792816838 0.0209014498 1794.2940 10 -154.3156338486 0.597E-03 0.6802282617 0.0209400911 1836.0992 12 -154.3160030787 0.837E-03 0.6816704327 0.0210223857 1991.3044 13 -154.3161407315 0.753E-03 0.6826548334 0.0210370008 2064.8911 14 -154.3164097359 0.746E-03 0.6839652516 0.0210888264 2090.8301 15 -154.3164703651 0.696E-03 0.6843940501 0.0210988304 2156.4151 17 -154.3164709324 0.630E-03 0.6842767497 0.0211001284 2182.3473 18 -154.3163225640 0.599E-03 0.6834495070 0.0210678022 2403.2573 19 -154.3165146174 0.599E-03 0.6844603189 0.0211071131 2426.2306 20 -154.3166578206 0.586E-03 0.6853567926 0.0211323206 2555.5891 23 -154.3166640795 0.511E-03 0.6851049402 0.0211450753 2773.0242 27 -154.3167566788 0.464E-03 0.6853697497 0.0211684940 2850.2330 28 -154.3167829100 0.448E-03 0.6854597832 0.0211763146 2874.9181 29 -154.3168109209 0.433E-03 0.6853561164 0.0211900679 3058.7980 32 -154.3168394427 0.408E-03 0.6849878646 0.0212112106 3090.2412 33 -154.3168547335 0.396E-03 0.6852641551 0.0212088604 3299.3820 34 -154.3168945837 0.378E-03 0.6856001096 0.0212158050 3553.5721 38 -154.3168560152 0.353E-03 0.6858193444 0.0211980225 3558.8461 41 -154.3169900208 0.336E-03 0.6868755861 0.0212174998 3598.0580 42 -154.3169624586 0.329E-03 0.6867160914 0.0212125164 3623.1771 43 -154.3170170346 0.327E-03 0.6870611720 0.0212210927 3686.3470 44 -154.3170062947 0.320E-03 0.6870974036 0.0212170347 3772.9484 46 -154.3169150255 0.322E-03 0.6866757473 0.0211986375 3794.0750 47 -154.3169243027 0.315E-03 0.6866658821 0.0212024301 3909.3830 48 -154.3168941618 0.312E-03 0.6863775146 0.0212001569 3925.9574 50 -154.3168905847 0.299E-03 0.6864118108 0.0211979518 3971.8741 51 -154.3168506453 0.297E-03 0.6860218967 0.0211948415 4103.1790 53 -154.3167927849 0.277E-03 0.6855933844 0.0211860346 4151.2681 54 -154.3168074545 0.270E-03 0.6855798049 0.0211912089 4333.4544 60 -154.3168684923 0.243E-03 0.6860313999 0.0212008858 4399.4230 68 -154.3169327234 0.224E-03 0.6864040183 0.0212118788 4444.1844 69 -154.3168913541 0.224E-03 0.6860954556 0.0212055532 4445.4061 71 -154.3169313791 0.218E-03 0.6862974633 0.0212134484 4505.4074 73 -154.3169079284 0.214E-03 0.6861785353 0.0212088909 4547.8580 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 48.921497 GB ] [ VIRT MEM : 55.452190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50629.548481 s ] [ CPU TIME: 3570419.181605 s ] <<<<< .. * Number of generators 944012 .. >>>>> [ RES MEM : 48.921497 GB ] [ VIRT MEM : 55.452190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50629.550792 s ] [ CPU TIME: 3570419.183864 s ] <<<<< .. * Number of selectors 944012 * Number of comb teeth 100 * pt2_n_tasks_max 95 * Number of tasks 1047372 * Number of fragmented tasks 9050 * Number of threads for PT2 72 * Memory (Gb) 55.34880645290017 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1846560841 0.234E-02 0.6304969789 0.0196694657 2251.2601 4 -154.1850928143 0.161E-02 0.6335579177 0.0197199443 2580.0252 6 -154.1850774741 0.110E-02 0.6311336486 0.0197652569 2946.7481 8 -154.1854492920 0.922E-03 0.6335105503 0.0198229730 3456.0021 9 -154.1853761393 0.846E-03 0.6326083357 0.0198212389 3502.9362 10 -154.1855680564 0.771E-03 0.6334365543 0.0198593200 3719.5012 11 -154.1856902601 0.671E-03 0.6337471762 0.0198882816 3830.7281 13 -154.1854114355 0.605E-03 0.6320742517 0.0198465030 3905.5121 14 -154.1852901109 0.569E-03 0.6310903712 0.0198343453 4139.3981 19 -154.1852860934 0.458E-03 0.6309878797 0.0198393249 4745.6275 26 -154.1850177958 0.376E-03 0.6293390509 0.0197964902 4784.3621 27 -154.1850141923 0.362E-03 0.6291561295 0.0198010893 5074.8065 28 -154.1850235625 0.349E-03 0.6292365648 0.0198052675 5480.9411 30 -154.1850418768 0.325E-03 0.6291054147 0.0198144394 5682.3850 32 -154.1851191766 0.288E-03 0.6296641265 0.0198273365 6082.3401 34 -154.1851356609 0.292E-03 0.6296378746 0.0198357739 6459.9243 42 -154.1854114000 0.272E-03 0.6316646458 0.0198720054 6758.7054 45 -154.1854877021 0.274E-03 0.6325215657 0.0198734460 7268.5371 47 -154.1854672843 0.268E-03 0.6322542429 0.0198737948 7284.9885 58 -154.1854613533 0.240E-03 0.6328855767 0.0198560819 7478.6633 60 -154.1854542187 0.249E-03 0.6329239649 0.0198524786 7567.0512 62 -154.1854374864 0.245E-03 0.6328976494 0.0198481518 7781.4312 69 -154.1855387192 0.233E-03 0.6337227961 0.0198612878 7910.1804 73 -154.1856084096 0.219E-03 0.6342284045 0.0198720619 8110.0633 74 -154.1856103318 0.216E-03 0.6342510916 0.0198719173 8113.8841 76 -154.1855686512 0.213E-03 0.6340213625 0.0198635485 8158.4775 77 -154.1855542007 0.211E-03 0.6339779902 0.0198598318 8342.7813 ========== ================= =========== =============== =============== ================= n_d = 3906360 Using pt2-matching weight in selection # PT2 weight 1.143429 1.055114 0.8288794 # Total weight 2.315932 1.055114 1.660931 .. >>>>> [ RES MEM : 49.388107 GB ] [ VIRT MEM : 55.004299 GB ] <<<<< .. .. >>>>> [ WALL TIME: 58987.125315 s ] [ CPU TIME: 4168827.938900 s ] <<<<< .. * Number of generators 2210313 .. >>>>> [ RES MEM : 49.388107 GB ] [ VIRT MEM : 55.004299 GB ] <<<<< .. .. >>>>> [ WALL TIME: 58987.130280 s ] [ CPU TIME: 4168828.128526 s ] <<<<< .. * Number of selectors 2210313 * Number of comb teeth 100 * pt2_n_tasks_max 222 Using pt2-matching weight in selection # PT2 weight 1.289884 1.222786 0.6340136 # Total weight 2.612566 1.222786 1.270453 * Correlation ratio 0.8436807916105654 Summary at N_det = 2255338 ----------------------------------- # ============ ============================= ============================= ============================= State 1 State 2 State 3 # ============ ============================= ============================= ============================= # E -154.25869456 -154.20087124 -154.07784105 # Excit. (au) 0.00000000 0.05782333 0.18085352 # Excit. (eV) 0.00000000 1.57345348 4.92127680 # PT2 -0.11719736 0.00020578 -0.11603669 0.00021351 -0.10770842 0.00020230 # rPT2 -0.11473345 0.00020145 -0.11362679 0.00020908 -0.10561068 0.00019836 # # E+PT2 -154.37589193 0.00020578 -154.31690793 0.00021351 -154.18554947 0.00020230 # E+rPT2 -154.37342801 0.00020145 -154.31449803 0.00020908 -154.18345173 0.00019836 # Excit. (au) 0.00000000 0.00029101 0.05898400 0.00029653 0.19034246 0.00028857 # Excit. (eV) 0.00000000 0.00791885 1.60503693 0.00806902 5.17948416 0.00785226 # ============ ============================= ============================= ============================= N_det = 2255338 N_states = 3 N_sop = 173612 * State 1 < S^2 > = 1.242125784329835E-014 E = -154.258694564160 Variance = 0.692307845186775 PT norm = 0.146543872945750 PT2 = -0.117197360991877 rPT2 = -0.114733447955216 E+PT2 = -154.375891925152 +/- 2.057768059164355E-004 E+rPT2 = -154.373428012116 +/- 2.014506320977684E-004 * State 2 < S^2 > = -6.753644097764596E-018 E = -154.200871237507 Variance = 0.686178535265994 PT norm = 0.145632726121467 PT2 = -0.116036690849810 rPT2 = -0.113626792600238 E+PT2 = -154.316907928357 +/- 2.135096820599028E-004 E+rPT2 = -154.314498030107 +/- 2.090754241946145E-004 * State 3 < S^2 > = 1.111824100657748E-010 E = -154.077841046558 Variance = 0.633822446420769 PT norm = 0.140935855022406 PT2 = -0.107708419304364 rPT2 = -0.105610683255385 E+PT2 = -154.185549465863 +/- 2.023011002560309E-004 E+rPT2 = -154.183451729814 +/- 1.983610711153567E-004 ----- Variational Energy difference (au | eV) Delta E = 5.782332665330614E-002 1.57345347668303 Delta E = 0.180853517602145 4.92127680144775 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.898399679537297E-002 1.60503693228853 Delta E = 0.190342459289658 5.17948415741291 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.892998200829425E-002 1.60356711449284 Delta E = 0.189976282301984 5.16951997016039 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.343427305138 Vee = 149.425295634888 Vecp = 0.000000000000000E+000 T = 154.209617499044 State 2 --------- Vnn = 99.4498196070447 Ven = -557.155663523817 Vee = 149.355307998822 Vecp = 0.000000000000000E+000 T = 154.149664680443 State 3 --------- Vnn = 99.4498196070447 Ven = -552.380637743179 Vee = 145.105267237657 Vecp = 0.000000000000000E+000 T = 153.747709851919 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1336 -154.37423975 -0.1597 -154.37461187 -0.1952 -154.37493194 -0.2487 -154.37684317 -0.3182 -154.37968880 -0.4114 -154.38297340 -0.6198 -154.39955436 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1343 -154.31227074 0.06196900 1.68626305 -0.1583 -154.31337018 0.06124169 1.66647192 -0.1920 -154.31509423 0.05983771 1.62826758 -0.2396 -154.31731071 0.05953246 1.61996143 -0.3066 -154.32022880 0.05946000 1.61798972 -0.4102 -154.32452011 0.05845329 1.59059557 -0.6078 -154.33675980 0.06279457 1.70872783 =========== =================== =================== =================== State 3 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1248 -154.18568661 0.18855314 5.13079423 -0.1552 -154.18643382 0.18817805 5.12058750 -0.1982 -154.18591753 0.18901441 5.14334596 -0.2480 -154.18770444 0.18913874 5.14672921 -0.3073 -154.18822190 0.19146690 5.21008176 -0.3927 -154.19097338 0.19200002 5.22458871 -0.5831 -154.20524513 0.19430923 5.28742553 =========== =================== =================== =================== * Number of unique beta determinants 500508 * Number of unique alpha determinants 500508 .. >>>>> [ RES MEM : 51.297436 GB ] [ VIRT MEM : 58.191883 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60178.636272 s ] [ CPU TIME: 4249415.682235 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 3 * Number of states in diagonalization 4 * Number of determinants 5701023 * Number of threads for diagonalization 72 * Memory(Gb) 9.844900522381067 ===== ================ =========== =========== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== ================ =========== =========== 1 -153.9095695338 0.166109 0.412E+00 -153.8313029062 0.124633 0.170E+00 -149.1463201719 3.224892 0.823E+04 2 -154.2235173781 0.012136 0.300E-01 -154.0651227928 0.008536 0.119E-01 -150.9293875154 0.590016 0.294E+05 3 -154.2673743273 0.004319 0.238E-02 -154.0868839202 0.002080 0.147E-02 -153.6951759747 0.229620 0.243E+02 4 -154.2733146124 0.001493 0.394E-03 -154.0898037043 0.000690 0.337E-03 -154.0046396135 0.041896 0.107E+00 5 -154.2742870197 0.000582 0.103E-03 -154.1977689855 0.003538 0.768E-02 -154.0903777139 0.000310 0.908E-04 6 -154.2744882413 0.000284 0.286E-04 -154.2144932974 0.000938 0.129E-02 -154.0905756888 0.000220 0.289E-04 7 -154.2745401155 0.000144 0.849E-05 -154.2171300991 0.000116 0.196E-03 -154.0906440620 0.000240 0.119E-04 8 -154.2745538371 0.000122 0.159E-05 -154.2176580198 0.000021 0.534E-04 -154.0906717999 0.000220 0.632E-05 9 -154.2745571340 0.000102 0.100E-05 -154.2178052513 0.000006 0.117E-04 -154.0906840529 0.000249 0.392E-05 10 -154.2745570253 0.000071 0.115E-05 -154.2178359003 0.000003 0.255E-05 -154.0906906957 0.000279 0.528E-05 11 -154.2745564352 0.000028 0.983E-06 -154.2178415581 0.000001 0.697E-06 -154.0906958326 0.000320 0.765E-05 12 -154.2745579261 0.000004 0.744E-06 -154.2178429905 0.000000 0.137E-06 -154.0906927117 0.000279 0.893E-05 13 -154.2745591296 0.000000 0.130E-06 -154.2178433477 0.000000 0.314E-07 -154.0906873792 0.000216 0.262E-05 14 -154.2745594082 0.000000 0.304E-07 -154.2178434267 0.000000 0.922E-08 -154.0906858801 0.000191 0.154E-05 1 -154.2745594082 0.000000 0.304E-07 -154.2178434267 0.000000 0.922E-08 -154.0906858801 0.000191 0.154E-05 2 -154.2745594639 0.000000 0.985E-08 -154.2178434444 0.000000 0.304E-08 -154.0906853114 0.000172 0.223E-05 3 -154.2745594898 0.000000 0.299E-08 -154.2178434540 0.000000 0.958E-09 -154.0906827190 0.000106 0.229E-05 4 -154.2745594966 0.000000 0.835E-09 -154.2178434568 0.000000 0.353E-09 -154.0906817862 0.000040 0.268E-05 5 -154.2745594983 0.000000 0.350E-09 -154.2178434576 0.000000 0.127E-09 -154.0906837358 0.000008 0.104E-05 6 -154.2745594988 0.000000 0.267E-09 -154.2178434578 0.000000 0.668E-10 -154.0906854062 0.000002 0.411E-06 7 -154.2745594991 0.000000 0.107E-09 -154.2178434578 0.000000 0.305E-10 -154.0906860846 0.000000 0.917E-07 8 -154.2745594992 0.000000 0.318E-10 -154.2178434579 0.000000 0.112E-10 -154.0906862297 0.000000 0.400E-07 9 -154.2745594993 0.000000 0.763E-11 -154.2178434579 0.000000 0.246E-11 -154.0906862740 0.000000 0.112E-07 10 -154.2745594993 0.000000 0.156E-11 -154.2178434579 0.000000 0.590E-12 -154.0906862906 0.000000 0.329E-08 11 -154.2745594993 0.000000 0.405E-12 -154.2178434579 0.000000 0.171E-12 -154.0906862959 0.000000 0.885E-09 12 -154.2745594993 0.000000 0.978E-13 -154.2178434579 0.000000 0.408E-13 -154.0906862980 0.000000 0.409E-09 13 -154.2745594993 -0.000000 0.296E-13 -154.2178434579 0.000000 0.114E-13 -154.0906862988 0.000000 0.152E-09 14 -154.2745594993 -0.000000 0.729E-14 -154.2178434579 0.000000 0.291E-14 -154.0906862992 0.000000 0.450E-10 ====== ================ =========== =========== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 57.532688 GB ] [ VIRT MEM : 64.434570 GB ] <<<<< .. .. >>>>> [ WALL TIME: 93503.633820 s ] [ CPU TIME: 6501512.773166 s ] <<<<< .. .. >>>>> [ RES MEM : 50.991474 GB ] [ VIRT MEM : 57.892563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 93504.515680 s ] [ CPU TIME: 6501519.111352 s ] <<<<< .. * Energy of state 1 -154.2745594993090 * S^2 of state 1 -0.8772090954567550E-13 * Energy of state 2 -154.2178434578940 * S^2 of state 2 0.1207086527277713E-13 * Energy of state 3 -154.0906862991641 * S^2 of state 3 0.1906180591814522E-09 * Saved determinants 5701023 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.289884 1.222786 0.6340136 # Total weight 2.608247 1.222786 1.266487 .. >>>>> [ RES MEM : 50.194473 GB ] [ VIRT MEM : 56.202808 GB ] <<<<< .. .. >>>>> [ WALL TIME: 93663.661267 s ] [ CPU TIME: 6503320.433931 s ] <<<<< .. * Number of generators 5586258 .. >>>>> [ RES MEM : 50.194473 GB ] [ VIRT MEM : 56.202808 GB ] <<<<< .. .. >>>>> [ WALL TIME: 93663.673691 s ] [ CPU TIME: 6503321.326852 s ] <<<<< .. * Number of selectors 5586258 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.2745594993090 * PT2 Energy denominator -154.2178434578940 * PT2 Energy denominator -154.0906862991641 .. >>>>> [ RES MEM : 56.530300 GB ] [ VIRT MEM : 62.572952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 93672.640260 s ] [ CPU TIME: 6503536.190723 s ] <<<<< .. * Number of generators 2607787 .. >>>>> [ RES MEM : 56.530300 GB ] [ VIRT MEM : 62.572952 GB ] <<<<< .. .. >>>>> [ WALL TIME: 93672.645914 s ] [ CPU TIME: 6503536.196308 s ] <<<<< .. * Number of selectors 2607787 * Number of comb teeth 100 * pt2_n_tasks_max 261 * Number of tasks 2896017 * Number of fragmented tasks 11555 * Number of threads for PT2 58 * Memory (Gb) 113.5486108716205 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3754074809 0.775E-03 0.6151057728 0.0178615167 4211.2954 4 -154.3750056818 0.604E-03 0.6130722485 0.0177622924 5844.9280 7 -154.3753933078 0.380E-03 0.6154436805 0.0178229655 6118.6203 8 -154.3754804048 0.320E-03 0.6156345403 0.0178478260 6218.1772 9 -154.3754791792 0.290E-03 0.6167756903 0.0178177988 6816.4261 10 -154.3753438829 0.318E-03 0.6163448815 0.0177787265 6926.8699 12 -154.3756530039 0.395E-03 0.6183501382 0.0178227653 7251.4277 14 -154.3760106133 0.515E-03 0.6203536846 0.0178947835 8077.2715 15 -154.3761353347 0.495E-03 0.6206147779 0.0179281256 8311.3500 18 -154.3765333281 0.529E-03 0.6234448350 0.0179883321 8535.7825 19 -154.3765231787 0.500E-03 0.6234351102 0.0179853814 9116.4421 20 -154.3764831233 0.476E-03 0.6233909693 0.0179725700 9541.2457 22 -154.3764991070 0.438E-03 0.6229833880 0.0179909512 9667.6759 24 -154.3764434906 0.410E-03 0.6230733947 0.0179703698 10661.2225 28 -154.3766083652 0.364E-03 0.6238483421 0.0180095945 10849.6492 29 -154.3766786791 0.358E-03 0.6241544373 0.0180265802 11742.5946 31 -154.3765292417 0.352E-03 0.6230986307 0.0180019792 12269.5635 34 -154.3765816132 0.329E-03 0.6228817135 0.0180254043 12729.2777 40 -154.3768189277 0.314E-03 0.6238529378 0.0180755810 13009.9250 41 -154.3768177750 0.303E-03 0.6238909662 0.0180735170 13142.2395 42 -154.3767934575 0.297E-03 0.6240044450 0.0180624658 13799.2119 45 -154.3767584216 0.288E-03 0.6238379202 0.0180550910 13966.2508 46 -154.3766389438 0.282E-03 0.6230948830 0.0180349276 14073.3716 47 -154.3766262749 0.276E-03 0.6230805415 0.0180311246 14702.3280 50 -154.3765929592 0.266E-03 0.6229591985 0.0180235293 15521.7661 56 -154.3765548742 0.260E-03 0.6224305518 0.0180219538 15625.3439 58 -154.3765592751 0.251E-03 0.6225242956 0.0180205626 15731.6827 61 -154.3765778336 0.243E-03 0.6227522747 0.0180186945 16056.5036 62 -154.3765349100 0.243E-03 0.6224298051 0.0180129398 16245.4255 63 -154.3765457402 0.239E-03 0.6224277103 0.0180160173 16614.2841 67 -154.3765590298 0.233E-03 0.6224010462 0.0180205499 17472.3481 71 -154.3765646172 0.225E-03 0.6224171407 0.0180223513 18149.5920 81 -154.3765034751 0.218E-03 0.6219445534 0.0180140751 18836.4414 91 -154.3765042314 0.202E-03 0.6220304537 0.0180119455 18904.2056 92 -154.3764866287 0.200E-03 0.6219738897 0.0180076019 18918.6811 93 -154.3764768079 0.204E-03 0.6219117382 0.0180053913 19003.1399 94 -154.3764680515 0.202E-03 0.6219303875 0.0180025874 19123.3991 95 -154.3764529537 0.200E-03 0.6218546690 0.0179996505 19249.8123 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 50.408016 GB ] [ VIRT MEM : 58.479000 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112951.178974 s ] [ CPU TIME: 7617429.409934 s ] <<<<< .. * Number of generators 897778 .. >>>>> [ RES MEM : 50.408016 GB ] [ VIRT MEM : 58.479000 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112951.181238 s ] [ CPU TIME: 7617429.412137 s ] <<<<< .. * Number of selectors 897778 * Number of comb teeth 100 * pt2_n_tasks_max 90 * Number of tasks 981530 * Number of fragmented tasks 6824 * Number of threads for PT2 61 * Memory (Gb) 119.0324184747785 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3157587306 0.229E-02 0.5967286815 0.0173280009 2192.3529 4 -154.3182360716 0.312E-02 0.6126546300 0.0177131010 2416.5697 5 -154.3179862883 0.240E-02 0.6117117837 0.0176674740 2836.5358 6 -154.3179774079 0.194E-02 0.6116812098 0.0176674338 3126.9066 7 -154.3176382157 0.167E-02 0.6095432211 0.0176018983 3844.2907 12 -154.3178823921 0.103E-02 0.6121805728 0.0176105260 3850.6261 13 -154.3178333357 0.964E-03 0.6116757726 0.0176050936 3980.8435 14 -154.3177574299 0.894E-03 0.6109993726 0.0175957771 4453.1466 17 -154.3180735991 0.801E-03 0.6125123390 0.0176640685 4460.3288 18 -154.3178724159 0.755E-03 0.6116042710 0.0176232400 4717.8315 19 -154.3178441783 0.714E-03 0.6113707004 0.0176214468 5087.7555 20 -154.3177517405 0.670E-03 0.6108780865 0.0176021398 5094.7433 22 -154.3176829933 0.616E-03 0.6105885452 0.0175891526 5291.5249 24 -154.3176581041 0.558E-03 0.6106020292 0.0175819686 5568.0377 25 -154.3175408101 0.543E-03 0.6101701807 0.0175538276 5731.8226 27 -154.3174379225 0.511E-03 0.6092733521 0.0175438721 5842.3844 28 -154.3174740136 0.494E-03 0.6091798115 0.0175585409 5946.6262 29 -154.3173793717 0.486E-03 0.6085750546 0.0175417709 6059.6161 30 -154.3173689123 0.464E-03 0.6085708721 0.0175386834 6145.0699 31 -154.3173410934 0.441E-03 0.6083363637 0.0175359528 6187.4296 32 -154.3173360867 0.427E-03 0.6083807260 0.0175339838 6436.5295 33 -154.3172699020 0.426E-03 0.6079988079 0.0175224356 6530.1615 34 -154.3171839891 0.422E-03 0.6074042429 0.0175100636 6661.1136 35 -154.3172767377 0.421E-03 0.6076446438 0.0175348911 6724.6160 36 -154.3172910547 0.409E-03 0.6079204804 0.0175322697 6788.0430 37 -154.3171778656 0.412E-03 0.6072422264 0.0175127022 6811.0781 38 -154.3172351624 0.405E-03 0.6073946887 0.0175269337 7038.4342 39 -154.3172724904 0.390E-03 0.6076023377 0.0175339862 7258.1063 42 -154.3172068363 0.384E-03 0.6075926014 0.0175125587 7269.6465 43 -154.3172072026 0.375E-03 0.6076435745 0.0175102519 7607.1735 44 -154.3172976870 0.372E-03 0.6080988972 0.0175270503 8137.4475 53 -154.3170370148 0.350E-03 0.6069163794 0.0174715674 8256.3813 54 -154.3170107689 0.336E-03 0.6067552979 0.0174677952 8435.0863 58 -154.3169447978 0.319E-03 0.6064099640 0.0174550273 8495.1347 61 -154.3168253861 0.302E-03 0.6056991940 0.0174344236 8591.2836 62 -154.3168429983 0.297E-03 0.6056922924 0.0174408119 8640.6050 63 -154.3168994024 0.298E-03 0.6059765222 0.0174519197 8747.5645 65 -154.3168290818 0.293E-03 0.6056682337 0.0174372817 8810.5554 67 -154.3168935556 0.297E-03 0.6059859684 0.0174503920 8918.3965 69 -154.3168845644 0.294E-03 0.6061062303 0.0174443070 9096.1397 73 -154.3168222714 0.286E-03 0.6056093030 0.0174367971 9205.9897 74 -154.3168468187 0.283E-03 0.6057515941 0.0174411870 9360.1664 75 -154.3168443481 0.279E-03 0.6057552714 0.0174400288 9485.6786 78 -154.3168570277 0.277E-03 0.6057614708 0.0174446305 9996.1753 85 -154.3168846705 0.255E-03 0.6060802656 0.0174463805 10130.1926 87 -154.3168925206 0.253E-03 0.6060966578 0.0174488777 10209.0149 91 -154.3168700496 0.243E-03 0.6058999095 0.0174464902 10270.9405 92 -154.3168836611 0.240E-03 0.6059480068 0.0174498575 10287.1065 94 -154.3168854442 0.236E-03 0.6060980025 0.0174465794 10351.5299 96 -154.3169391014 0.230E-03 0.6064033403 0.0174565601 10387.3845 97 -154.3169666818 0.230E-03 0.6065784196 0.0174617045 10520.0436 98 -154.3169965192 0.229E-03 0.6068754788 0.0174644553 10628.6118 103 -154.3170108649 0.225E-03 0.6069568356 0.0174666953 10816.7126 105 -154.3170784500 0.226E-03 0.6073083283 0.0174804107 10926.7748 109 -154.3171707938 0.221E-03 0.6078739826 0.0174956237 10928.8052 110 -154.3171525329 0.220E-03 0.6077096030 0.0174932513 11085.1097 113 -154.3171058569 0.216E-03 0.6075752606 0.0174811009 11106.2242 114 -154.3170964695 0.214E-03 0.6075186128 0.0174792240 11169.2876 115 -154.3170915422 0.212E-03 0.6075144950 0.0174777206 11478.6087 119 -154.3171073087 0.217E-03 0.6075221336 0.0174824065 11961.5341 125 -154.3171575052 0.218E-03 0.6077678310 0.0174918531 12111.6100 132 -154.3171570072 0.208E-03 0.6077299201 0.0174928123 12157.3715 135 -154.3171221390 0.204E-03 0.6076104542 0.0174846471 12257.8225 137 -154.3170785411 0.204E-03 0.6073536004 0.0174768696 12262.0658 138 -154.3170636995 0.203E-03 0.6072998816 0.0174735271 12329.3749 140 -154.3170881039 0.202E-03 0.6075293745 0.0174758553 12413.3655 142 -154.3171075131 0.199E-03 0.6076359938 0.0174795594 12585.0656 143 -154.3171142247 0.198E-03 0.6076808643 0.0174807456 12683.5570 144 -154.3171415094 0.199E-03 0.6078311425 0.0174862687 12686.4227 148 -154.3171808402 0.200E-03 0.6080515049 0.0174938068 12752.8263 150 -154.3171521687 0.199E-03 0.6079565461 0.0174865677 12886.6149 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 48.458904 GB ] [ VIRT MEM : 56.540108 GB ] <<<<< .. .. >>>>> [ WALL TIME: 125861.370446 s ] [ CPU TIME: 8400811.854501 s ] <<<<< .. * Number of generators 2095823 .. >>>>> [ RES MEM : 48.458904 GB ] [ VIRT MEM : 56.540108 GB ] <<<<< .. .. >>>>> [ WALL TIME: 125861.375141 s ] [ CPU TIME: 8400811.859130 s ] <<<<< .. * Number of selectors 2095823 * Number of comb teeth 100 * pt2_n_tasks_max 210 * Number of tasks 2293569 * Number of fragmented tasks 9678 * Number of threads for PT2 62 * Memory (Gb) 120.9932539955154 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1864758250 0.121E-02 0.5781759821 0.0171704476 3744.0527 4 -154.1863731555 0.639E-03 0.5798360602 0.0171108832 4216.1866 5 -154.1866370231 0.500E-03 0.5802494334 0.0171869726 5366.2410 8 -154.1863845469 0.577E-03 0.5805804675 0.0170836100 6125.0973 12 -154.1867233930 0.688E-03 0.5822102878 0.0171488704 6180.0774 14 -154.1867473078 0.583E-03 0.5812397059 0.0171887328 6943.5128 18 -154.1866964797 0.498E-03 0.5807800394 0.0171798517 7801.5607 22 -154.1864080779 0.481E-03 0.5789121152 0.0171303028 8233.7426 24 -154.1862483410 0.456E-03 0.5780155894 0.0171004505 8544.0108 26 -154.1861224350 0.429E-03 0.5772810127 0.0170802923 8922.8299 27 -154.1861363325 0.413E-03 0.5775155432 0.0170812360 9476.7199 32 -154.1862589478 0.390E-03 0.5779434033 0.0171090258 11027.7088 34 -154.1861207168 0.389E-03 0.5775315505 0.0170743610 11052.2328 42 -154.1861848207 0.355E-03 0.5782987515 0.0170750071 11336.2940 44 -154.1862064953 0.335E-03 0.5784053958 0.0170780151 11685.2902 45 -154.1862652777 0.333E-03 0.5787255649 0.0170893741 12111.3301 48 -154.1862348455 0.308E-03 0.5788898424 0.0170740344 12148.5470 50 -154.1862226579 0.296E-03 0.5788562209 0.0170709810 12331.9899 52 -154.1862885287 0.283E-03 0.5792417136 0.0170828945 12490.7922 54 -154.1861977482 0.280E-03 0.5784775032 0.0170724730 12568.6840 55 -154.1861899808 0.275E-03 0.5783934242 0.0170723726 12688.4671 58 -154.1863105234 0.265E-03 0.5791594148 0.0170904750 12811.6913 60 -154.1862263904 0.258E-03 0.5786080678 0.0170758799 12854.4605 61 -154.1862834664 0.261E-03 0.5788171523 0.0170883186 13017.4231 62 -154.1862227254 0.263E-03 0.5783592848 0.0170794034 13347.5956 65 -154.1863039439 0.255E-03 0.5788455445 0.0170950710 13428.2067 67 -154.1863557311 0.251E-03 0.5792066251 0.0171041460 13462.6420 69 -154.1863246154 0.244E-03 0.5788912768 0.0171018710 13521.5934 70 -154.1863427576 0.241E-03 0.5789031642 0.0171068927 13598.0751 71 -154.1863242214 0.238E-03 0.5788445577 0.0171019598 13731.2486 72 -154.1863396633 0.235E-03 0.5789202205 0.0171042315 13803.9892 74 -154.1863263115 0.228E-03 0.5787958351 0.0171029423 13847.1050 75 -154.1863324890 0.225E-03 0.5788973314 0.0171016592 13965.1384 76 -154.1863353560 0.222E-03 0.5789004211 0.0171037680 13986.1766 77 -154.1863440825 0.219E-03 0.5790268520 0.0171035459 14102.2254 78 -154.1863132777 0.219E-03 0.5787497252 0.0171003837 14448.3627 79 -154.1863104960 0.216E-03 0.5787497724 0.0170996070 14457.2002 82 -154.1863169151 0.208E-03 0.5786433425 0.0171045524 14461.8328 83 -154.1863208741 0.206E-03 0.5786772663 0.0171048432 14594.0035 84 -154.1863235204 0.203E-03 0.5786808619 0.0171051615 14960.2527 87 -154.1864029969 0.193E-03 0.5793973776 0.0171121035 14988.0368 89 -154.1863949290 0.190E-03 0.5794346451 0.0171081743 15012.1431 90 -154.1864207409 0.189E-03 0.5795279311 0.0171137376 15667.5695 ========== ================= =========== =============== =============== ================= n_d = 9874461 Using pt2-matching weight in selection # PT2 weight 1.289884 1.222786 0.6340136 # Total weight 2.608247 1.222786 1.266487 .. >>>>> [ RES MEM : 46.910149 GB ] [ VIRT MEM : 52.735760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 141562.105232 s ] [ CPU TIME: 9370437.041157 s ] <<<<< .. * Number of generators 5586258 .. >>>>> [ RES MEM : 46.910149 GB ] [ VIRT MEM : 52.735760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 141562.117319 s ] [ CPU TIME: 9370437.053163 s ] <<<<< .. * Number of selectors 5586258 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 1.375866 1.219348 0.5960686 # Total weight 2.782107 1.219348 1.190689 * Correlation ratio 0.8638562488400500 Summary at N_det = 5701023 ----------------------------------- # ============ ============================= ============================= ============================= State 1 State 2 State 3 # ============ ============================= ============================= ============================= # E -154.27455950 -154.21784346 -154.09068630 # Excit. (au) 0.00000000 0.05671604 0.18387320 # Excit. (eV) 0.00000000 1.54332270 5.00344658 # PT2 -0.10189345 0.00020012 -0.09930659 0.00019767 -0.09584900 0.00018302 # rPT2 -0.10009184 0.00019658 -0.09760002 0.00019427 -0.09423456 0.00017994 # # E+PT2 -154.37645295 0.00020012 -154.31715005 0.00019767 -154.18653530 0.00018302 # E+rPT2 -154.37465134 0.00019658 -154.31544348 0.00019427 -154.18492086 0.00017994 # Excit. (au) 0.00000000 0.00028301 0.05930290 0.00028128 0.18991766 0.00027119 # Excit. (eV) 0.00000000 0.00770118 1.61371480 0.00765411 5.16792465 0.00737955 # ============ ============================= ============================= ============================= N_det = 5701023 N_states = 3 N_sop = 368756 * State 1 < S^2 > = -8.772090954567550E-014 E = -154.274559499309 Variance = 0.621854669024547 PT norm = 0.134162776270200 PT2 = -0.101893454370692 rPT2 = -0.100091836295808 E+PT2 = -154.376452953680 +/- 2.001204234199906E-004 E+rPT2 = -154.374651335605 +/- 1.965820158332264E-004 * State 2 < S^2 > = 1.207086527277713E-014 E = -154.217843457894 Variance = 0.607976845947415 PT norm = 0.132232320540259 PT2 = -9.930659331150392E-002 rPT2 = -9.760001924331012E-002 E+PT2 = -154.317150051206 +/- 1.976668078129733E-004 E+rPT2 = -154.315443477137 +/- 1.942699231036356E-004 * State 3 < S^2 > = 1.906180591814522E-010 E = -154.090686299164 Variance = 0.580264556395675 PT norm = 0.130889622379632 PT2 = -9.584899896112353E-002 rPT2 = -9.423456362995469E-002 E+PT2 = -154.186535298125 +/- 1.830238281977089E-004 E+rPT2 = -154.184920862794 +/- 1.799410611590255E-004 ----- Variational Energy difference (au | eV) Delta E = 5.671604141494413E-002 1.54332269886690 Delta E = 0.183873200144831 5.00344658084760 ----- Variational + perturbative Energy difference (au | eV) Delta E = 5.930290247413204E-002 1.61371480120441 Delta E = 0.189917655554399 5.16792465447806 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 5.920785846743115E-002 1.61112852103970 Delta E = 0.189730472810680 5.16283115059433 Energy components ================= State 1 --------- Vnn = 99.4498196070447 Ven = -557.343727145089 Vee = 149.389423307353 Vecp = 0.000000000000000E+000 T = 154.229924731383 State 2 --------- Vnn = 99.4498196070447 Ven = -557.126089408452 Vee = 149.296037633562 Vecp = 0.000000000000000E+000 T = 154.162388709952 State 3 --------- Vnn = 99.4498196070447 Ven = -552.472731514374 Vee = 145.146964932484 Vecp = 0.000000000000000E+000 T = 153.785260675681 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1147 -154.38301412 -0.1336 -154.37830925 -0.1597 -154.37668871 -0.1952 -154.37610771 -0.2487 -154.37716636 -0.3182 -154.37937116 -0.4114 -154.38218287 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1136 -154.32120107 0.06181305 1.68201950 -0.1343 -154.31645456 0.06185469 1.68315263 -0.1583 -154.31543725 0.06125147 1.66673803 -0.1920 -154.31586732 0.06024039 1.63922514 -0.2396 -154.31727019 0.05989618 1.62985859 -0.3066 -154.31959949 0.05977166 1.62647046 -0.4102 -154.32332935 0.05885352 1.60148635 =========== =================== =================== =================== State 3 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1056 -154.19709049 0.18592364 5.05924181 -0.1248 -154.18998223 0.18832702 5.12464135 -0.1552 -154.18830857 0.18838014 5.12608681 -0.1982 -154.18713998 0.18896773 5.14207585 -0.2480 -154.18818692 0.18897944 5.14239458 -0.3073 -154.18848896 0.19088220 5.19417132 -0.3927 -154.19069790 0.19148497 5.21057346 =========== =================== =================== =================== * Number of unique beta determinants 1096376 * Number of unique alpha determinants 1096376 .. >>>>> [ RES MEM : 55.449131 GB ] [ VIRT MEM : 64.278984 GB ] <<<<< .. .. >>>>> [ WALL TIME: 147787.729773 s ] [ CPU TIME: 9795055.931297 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 3 * Number of states in diagonalization 4 * Number of determinants 15035927 * Number of threads for diagonalization 72 * Memory(Gb) 24.94411351159215 ===== ================ =========== =========== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== ================ =========== =========== 1 -154.2124371211 0.002168 0.605E-02 -153.8266784908 0.128460 0.212E+00 -148.9864017239 3.439093 0.724E+04 2 -154.2290974568 0.000242 0.648E-03 -154.0698465831 0.008128 0.163E-01 -150.3843842059 0.370902 0.210E+05 3 -154.2304680001 0.000045 0.975E-04 -154.0963563774 0.002175 0.180E-02 -153.6866798349 0.411910 0.124E+04 4 -154.2306947293 0.000012 0.211E-04 -154.1000984096 0.000498 0.357E-03 -153.9478618079 0.117716 0.154E+00 5 -154.2543317421 0.016286 0.114E-01 -154.2307481352 0.000002 0.452E-05 -154.1008122541 0.000165 0.936E-04 6 -154.2834049713 0.007604 0.221E-02 -154.2307620532 0.000001 0.130E-05 -154.1010295979 0.000071 0.289E-04 7 -154.2883083243 0.002868 0.391E-03 -154.2307653616 0.000000 0.223E-06 -154.1011085380 0.000032 0.136E-04 8 -154.2893100881 0.001121 0.968E-04 -154.2307660081 0.000000 0.552E-07 -154.1011401151 0.000017 0.564E-05 9 -154.2895581267 0.000647 0.219E-04 -154.2307661571 0.000000 0.139E-07 -154.1011550654 0.000011 0.225E-05 10 -154.2896201823 0.000461 0.713E-05 -154.2307661969 0.000000 0.392E-08 -154.1011611615 0.000007 0.111E-05 11 -154.2896358202 0.000433 0.199E-05 -154.2307662082 0.000000 0.112E-08 -154.1011637974 0.000007 0.460E-06