Date: 25/02/2021 15:56:15 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : CBD_D2h Task server running : tcp://172.28.1.8:41279 * mo_num 276 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019287 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000887 s ] [ CPU TIME: 0.144504 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019287 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.002689 s ] [ CPU TIME: 0.244109 s ] <<<<< .. * N_int 5 MO map initialized: 730632651 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.024776 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.223908 s ] [ CPU TIME: 12.829131 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.024776 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.263848 s ] [ CPU TIME: 12.829956 s ] <<<<< .. AO map initialized : 1318950480 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.034508 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.306670 s ] [ CPU TIME: 15.704394 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.034565 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.310361 s ] [ CPU TIME: 15.941763 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.034595 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.317392 s ] [ CPU TIME: 16.294444 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.034718 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.323632 s ] [ CPU TIME: 16.595254 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.034981 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.328275 s ] [ CPU TIME: 16.900854 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.034981 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.329443 s ] [ CPU TIME: 16.980678 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.036457 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.485999 s ] [ CPU TIME: 26.192422 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.036633 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.489130 s ] [ CPU TIME: 26.394054 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.036659 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.494626 s ] [ CPU TIME: 26.749280 s ] <<<<< .. .. >>>>> [ RES MEM : 0.036663 GB ] [ VIRT MEM : 5.194016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.496972 s ] [ CPU TIME: 26.901044 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 -0.782486 -0.672080 0.000000 C 6.000000 0.782486 -0.672080 0.000000 C 6.000000 -0.782486 0.672080 0.000000 C 6.000000 0.782486 0.672080 0.000000 H 1.000000 -1.542278 -1.434041 0.000000 H 1.000000 1.542278 -1.434041 0.000000 H 1.000000 -1.542278 1.434041 0.000000 H 1.000000 1.542278 1.434041 0.000000 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 7839.16673469543 MB Number of AO integrals : 649659961 cpu time : 8020.21810800000 s wall time : 127.662062883377 s ( x 62.8238172473109 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 6.645206 GB ] [ VIRT MEM : 13.293484 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.159376 s ] [ CPU TIME: 8040.026415 s ] <<<<< .. Buffers : 527.9827 MB / core 10.31250 % in 114.805963039398 s 11129.6812667847 MB 10.62500 % in 168.185486078262 s 11184.8842658997 MB 59.06250 % in 255.422142028809 s 11121.1991920471 MB 84.06250 % in 301.234939098358 s 11102.5180664062 MB 98.12500 % in 360.603337049484 s 10837.4994888306 MB Molecular integrals provided: Size of MO map 10820.7514419556 MB Number of MO integrals: 560248075 cpu time : 24312.1808690000 s wall time : 369.820280075073 s ( x 65.7405290593167 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 21.529716 GB ] [ VIRT MEM : 28.214878 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.814695 s ] [ CPU TIME: 32349.543835 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 21.529716 GB ] [ VIRT MEM : 28.214878 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.816026 s ] [ CPU TIME: 32349.633251 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 100000 Read psi_coef 1 2 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 21.531319 GB ] [ VIRT MEM : 28.216377 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.822406 s ] [ CPU TIME: 32350.061759 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 21.531319 GB ] [ VIRT MEM : 28.216377 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.822980 s ] [ CPU TIME: 32350.100812 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 21.538811 GB ] [ VIRT MEM : 28.223835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.854595 s ] [ CPU TIME: 32352.220648 s ] <<<<< .. .. >>>>> [ RES MEM : 21.538891 GB ] [ VIRT MEM : 28.223988 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.897885 s ] [ CPU TIME: 32355.130830 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 21.538891 GB ] [ VIRT MEM : 28.223988 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.898496 s ] [ CPU TIME: 32355.173455 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 21.538891 GB ] [ VIRT MEM : 28.231445 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.899603 s ] [ CPU TIME: 32355.250731 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 21.592419 GB ] [ VIRT MEM : 28.290096 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.907367 s ] [ CPU TIME: 32355.774137 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 21.592419 GB ] [ VIRT MEM : 28.290096 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.907971 s ] [ CPU TIME: 32355.818381 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 21.592419 GB ] [ VIRT MEM : 28.290096 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.916667 s ] [ CPU TIME: 32356.425906 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 21.592419 GB ] [ VIRT MEM : 28.290096 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.917276 s ] [ CPU TIME: 32356.469221 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 23.781269 GB ] [ VIRT MEM : 30.478580 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.420871 s ] [ CPU TIME: 32439.934679 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 23.781269 GB ] [ VIRT MEM : 30.478580 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.434019 s ] [ CPU TIME: 32439.935471 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 23.784363 GB ] [ VIRT MEM : 30.544800 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.465897 s ] [ CPU TIME: 32442.029247 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 23.784363 GB ] [ VIRT MEM : 30.544800 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.466536 s ] [ CPU TIME: 32442.073488 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 23.789555 GB ] [ VIRT MEM : 30.548710 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.480734 s ] [ CPU TIME: 32443.059133 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 23.789555 GB ] [ VIRT MEM : 30.548710 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.502032 s ] [ CPU TIME: 32444.525519 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.596513 s ] [ CPU TIME: 32451.150782 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.597151 s ] [ CPU TIME: 32451.196838 s ] <<<<< .. .. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.597794 s ] [ CPU TIME: 32451.241685 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.598528 s ] [ CPU TIME: 32451.293184 s ] <<<<< .. .. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.598802 s ] [ CPU TIME: 32451.313117 s ] <<<<< .. * Nuclear repulsion energy 98.83857163661575 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 23.791981 GB ] [ VIRT MEM : 30.552620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.599505 s ] [ CPU TIME: 32451.362005 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 23.802364 GB ] [ VIRT MEM : 30.563988 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.611413 s ] [ CPU TIME: 32452.199059 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 23.802364 GB ] [ VIRT MEM : 30.563988 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.612118 s ] [ CPU TIME: 32452.249242 s ] <<<<< .. * Target maximum memory (GB) 170 * Number of occupation patterns 1 .. >>>>> [ RES MEM : 23.802364 GB ] [ VIRT MEM : 30.571445 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.612773 s ] [ CPU TIME: 32452.295219 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 23.802364 GB ] [ VIRT MEM : 30.571445 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.613698 s ] [ CPU TIME: 32452.360036 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 23.802364 GB ] [ VIRT MEM : 30.571445 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.616035 s ] [ CPU TIME: 32452.523795 s ] <<<<< .. .. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.571445 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.616804 s ] [ CPU TIME: 32452.573742 s ] <<<<< .. * Energy of state 1 -153.6925567974911 * S^2 of state 1 0.000000000000000 -------------------------------------------------------------------------------- * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.586571 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.682868 s ] [ CPU TIME: 32457.189493 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 1.000000 # Total weight 1.000000 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.586571 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.683739 s ] [ CPU TIME: 32457.250983 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.586571 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.685081 s ] [ CPU TIME: 32457.345774 s ] <<<<< .. .. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.586571 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.685439 s ] [ CPU TIME: 32457.371211 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 23.802898 GB ] [ VIRT MEM : 30.586571 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.685717 s ] [ CPU TIME: 32457.391283 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 4 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.6925567974911 * PT2 Energy denominator 98.83857163661575 * Estimated memory/thread (Gb) 0.2831220626831055E-06 * Number of virtual MOs 0 * Number of active MOs 272 Active MOs: 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 23.806236 GB ] [ VIRT MEM : 30.605892 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.732445 s ] [ CPU TIME: 32460.005806 s ] <<<<< .. n_d = 4 .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 23.808861 GB ] [ VIRT MEM : 30.609806 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.518093 s ] [ CPU TIME: 32490.002571 s ] <<<<< .. .. >>>>> [ RES MEM : 23.809307 GB ] [ VIRT MEM : 30.609806 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.525711 s ] [ CPU TIME: 32490.526051 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Saved determinants 9 * Number of unique beta determinants 6 * Number of unique alpha determinants 6 Using pt2-matching weight in selection # PT2 weight 1.500000 0.5000000 # Total weight 1.500000 5.0000001E+19 .. >>>>> [ RES MEM : 23.809319 GB ] [ VIRT MEM : 30.609810 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.566789 s ] [ CPU TIME: 32493.341339 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 2.250000 0.2500000 # Total weight 2.250000 2.5000001E+19 * Correlation ratio -0.7199613100994867E-02 Summary at N_det = 9 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.69255680 98.83857164 # Excit. (au) 0.00000000 252.53112843 # Excit. (eV) 0.00000000 6871.72470010 # PT2 -0.92508341 0.00000000 0.00000000 0.00000000 # rPT2 -0.60997485 0.00000000 0.00000000 0.00000000 # # E+PT2 -154.61764021 0.00000000 98.83857164 0.00000000 # E+rPT2 -154.30253164 0.00000000 98.83857164 0.00000000 # Excit. (au) 0.00000000 0.00000000 253.45621185 0.00000000 # Excit. (eV) 0.00000000 0.00000000 6896.89751179 0.00000000 # ============ ============================= ============================= N_det = 9 N_states = 2 N_sop = 4 * State 1 < S^2 > = 0.000000000000000E+000 E = -153.692556797491 Variance = 2.48884127217129 PT norm = 0.718743850955894 PT2 = -0.925083413700598 rPT2 = -0.609974846572959 E+PT2 = -154.617640211192 +/- 0.000000000000000E+000 E+rPT2 = -154.302531644064 +/- 0.000000000000000E+000 * State 2 < S^2 > = 0.000000000000000E+000 E = 98.8385716366158 Variance = 0.000000000000000E+000 PT norm = 0.000000000000000E+000 PT2 = 0.000000000000000E+000 rPT2 = 0.000000000000000E+000 E+PT2 = 98.8385716366158 +/- 0.000000000000000E+000 E+rPT2 = 98.8385716366158 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 252.531128434107 6871.72470009757 ----- Variational + perturbative Energy difference (au | eV) Delta E = 253.456211847807 6896.89751179408 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 253.141103280680 6888.32296758889 .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 23.809319 GB ] [ VIRT MEM : 30.609810 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.568245 s ] [ CPU TIME: 32493.442900 s ] <<<<< .. Energy components ================= Vnn : Nucleus-Nucleus potential energy Ven : Electron-Nucleus potential energy Vee : Electron-Electron potential energy Vecp : Potential energy of the pseudo-potentials T : Electronic kinetic energy State 1 --------- Vnn = 98.8385716366158 Ven = -556.190528099455 Vee = 149.878560239527 Vecp = 0.000000000000000E+000 T = 153.780839425821 State 2 --------- Vnn = 98.8385716366158 Ven = 0.000000000000000E+000 Vee = 0.000000000000000E+000 Vecp = 0.000000000000000E+000 T = 0.000000000000000E+000 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 23.969437 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.654678 s ] [ CPU TIME: 32499.393981 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 23.969437 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.657673 s ] [ CPU TIME: 32499.590062 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 23.969437 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.662935 s ] [ CPU TIME: 32499.945785 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 23.969673 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.865650 s ] [ CPU TIME: 32514.105452 s ] <<<<< .. * Energy of state 1 -153.7385105187638 * S^2 of state 1 -0.9912457108060913E-18 * Energy of state 2 -153.5504017173390 * S^2 of state 2 -0.2558522555435676E-17 * Saved determinants 9 -------------------------------------------------------------------------------- * Number of unique beta determinants 6 * Number of unique alpha determinants 6 Using pt2-matching weight in selection # PT2 weight 2.250000 0.2500000 # Total weight 2.250000 0.2596816 .. >>>>> [ RES MEM : 23.969841 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.926536 s ] [ CPU TIME: 32518.380861 s ] <<<<< .. * Number of generators 9 .. >>>>> [ RES MEM : 23.969841 GB ] [ VIRT MEM : 30.775196 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.926861 s ] [ CPU TIME: 32518.404393 s ] <<<<< .. * Number of selectors 9 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7385105187638 * PT2 Energy denominator -153.5504017173390 .. >>>>> [ RES MEM : 23.978649 GB ] [ VIRT MEM : 30.784153 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.938121 s ] [ CPU TIME: 32519.201083 s ] <<<<< .. * Number of generators 9 .. >>>>> [ RES MEM : 23.978649 GB ] [ VIRT MEM : 30.784153 GB ] <<<<< .. .. >>>>> [ WALL TIME: 533.938407 s ] [ CPU TIME: 32519.221658 s ] <<<<< .. * Number of selectors 9 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 9 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8198325868695974E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.4859506463 0.873E-01 2.3417383816 0.3001256190 6.2865 8 -154.5494603366 0.00 2.3990170830 0.3476198679 6.2867 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 23.990448 GB ] [ VIRT MEM : 30.797970 GB ] <<<<< .. .. >>>>> [ WALL TIME: 540.259421 s ] [ CPU TIME: 32588.938772 s ] <<<<< .. * Number of generators 9 .. >>>>> [ RES MEM : 23.990448 GB ] [ VIRT MEM : 30.797970 GB ] <<<<< .. .. >>>>> [ WALL TIME: 540.259626 s ] [ CPU TIME: 32588.940231 s ] <<<<< .. * Number of selectors 9 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 9 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8198325868695974E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3661451594 0.992E-01 2.3707235901 0.4021015325 6.4559 8 -154.4439475141 0.00 2.4300627945 0.4780916572 6.4560 ========== ================= =========== =============== =============== ================= n_d = 12 Using pt2-matching weight in selection # PT2 weight 2.250000 0.2500000 # Total weight 2.250000 0.2596816 .. >>>>> [ RES MEM : 23.994236 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< .. .. >>>>> [ WALL TIME: 546.770693 s ] [ CPU TIME: 32659.646510 s ] <<<<< .. * Number of generators 9 .. >>>>> [ RES MEM : 23.994236 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< .. .. >>>>> [ WALL TIME: 546.770979 s ] [ CPU TIME: 32659.666461 s ] <<<<< .. * Number of selectors 9 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 2.229486 0.2523003 # Total weight 2.229486 0.2620710 * Correlation ratio 0.6465067206101270E-01 Summary at N_det = 9 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.73851052 -153.55040172 # Excit. (au) 0.00000000 0.18810880 # Excit. (eV) 0.00000000 5.11870321 # PT2 -0.81094982 0.00000000 -0.89354580 0.00000000 # rPT2 -0.60176452 0.00000000 -0.60452665 0.00000000 # # E+PT2 -154.54946034 0.00000000 -154.44394751 0.00000000 # E+rPT2 -154.34027503 0.00000000 -154.15492837 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.10551282 0.00000000 # Excit. (eV) 0.00000000 0.00000000 2.87115126 0.00000000 # ============ ============================= ============================= N_det = 9 N_states = 2 N_sop = 4 * State 1 < S^2 > = -9.912457108060913E-019 E = -153.738510518764 Variance = 2.39901708303218 PT norm = 0.589592967995055 PT2 = -0.810949817809979 rPT2 = -0.601764516182251 E+PT2 = -154.549460336574 +/- 0.000000000000000E+000 E+rPT2 = -154.340275034946 +/- 0.000000000000000E+000 * State 2 < S^2 > = -2.558522555435676E-018 E = -153.550401717339 Variance = 2.43006279454422 PT norm = 0.691441723651340 PT2 = -0.893545796768234 rPT2 = -0.604526649218304 E+PT2 = -154.443947514107 +/- 0.000000000000000E+000 E+rPT2 = -154.154928366557 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 0.188108801424789 5.11870320729099 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.105512822466535 2.87115126288079 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.185346668388718 5.04354170967038 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.075909116217 Vee = 149.695918372441 Vecp = 0.000000000000000E+000 T = 153.802908588397 State 2 --------- Vnn = 98.8385716366158 Ven = -554.720625040982 Vee = 148.718429227658 Vecp = 0.000000000000000E+000 T = 153.613222459369 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6100 -157.10662331 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== 0.0000 98.83857164 255.94519495 6964.62621826 =========== =================== =================== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 23.994389 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< .. .. >>>>> [ WALL TIME: 546.875811 s ] [ CPU TIME: 32666.560398 s ] <<<<< .. * Energy of state 1 -153.7653767214966 * S^2 of state 1 0.2069502790972274E-17 * Energy of state 2 -153.5851686105737 * S^2 of state 2 0.2242171355456915E-17 * Saved determinants 19 -------------------------------------------------------------------------------- * Number of unique beta determinants 11 * Number of unique alpha determinants 11 Using pt2-matching weight in selection # PT2 weight 2.229486 0.2523003 # Total weight 2.229486 0.2800434 .. >>>>> [ RES MEM : 23.994564 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< .. .. >>>>> [ WALL TIME: 546.946640 s ] [ CPU TIME: 32671.338671 s ] <<<<< .. * Number of generators 19 .. >>>>> [ RES MEM : 23.994564 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< .. .. >>>>> [ WALL TIME: 546.946938 s ] [ CPU TIME: 32671.359672 s ] <<<<< .. * Number of selectors 19 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7653767214966 * PT2 Energy denominator -153.5851686105737 .. >>>>> [ RES MEM : 23.994564 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< .. .. >>>>> [ WALL TIME: 546.951970 s ] [ CPU TIME: 32671.702830 s ] <<<<< .. * Number of generators 19 .. >>>>> [ RES MEM : 23.994564 GB ] [ VIRT MEM : 30.801880 GB ] <<<<< .. .. >>>>> [ WALL TIME: 546.952257 s ] [ CPU TIME: 32671.723121 s ] <<<<< .. * Number of selectors 19 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 19 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8222437698394060E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.4441796905 0.102 2.2896688845 0.2522029173 6.8504 18 -154.5243323149 0.00 2.3357825289 0.3065838100 6.8507 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 24.004597 GB ] [ VIRT MEM : 30.809700 GB ] <<<<< .. .. >>>>> [ WALL TIME: 553.828288 s ] [ CPU TIME: 32805.414842 s ] <<<<< .. * Number of generators 19 .. >>>>> [ RES MEM : 24.004597 GB ] [ VIRT MEM : 30.809700 GB ] <<<<< .. .. >>>>> [ WALL TIME: 553.828501 s ] [ CPU TIME: 32805.416109 s ] <<<<< .. * Number of selectors 19 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 19 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8222437698394060E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3050248800 0.112 2.3199628301 0.2952284803 6.4947 18 -154.3788764130 0.00 2.3524926534 0.3502210777 6.5774 ========== ================= =========== =============== =============== ================= n_d = 26 Using pt2-matching weight in selection # PT2 weight 2.229486 0.2523003 # Total weight 2.229486 0.2800434 .. >>>>> [ RES MEM : 24.010349 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< .. .. >>>>> [ WALL TIME: 560.444941 s ] [ CPU TIME: 32938.198816 s ] <<<<< .. * Number of generators 19 .. >>>>> [ RES MEM : 24.010349 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< .. .. >>>>> [ WALL TIME: 560.445219 s ] [ CPU TIME: 32938.217967 s ] <<<<< .. * Number of selectors 19 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.451310 0.5167744 # Total weight 1.451310 0.5735992 * Correlation ratio 0.1054313528349173 Summary at N_det = 19 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.76537672 -153.58516861 # Excit. (au) 0.00000000 0.18020811 # Excit. (eV) 0.00000000 4.90371438 # PT2 -0.75895559 0.00000000 -0.79370780 0.00000000 # rPT2 -0.58087020 0.00000000 -0.58783544 0.00000000 # # E+PT2 -154.52433231 0.00000000 -154.37887641 0.00000000 # E+rPT2 -154.34624692 0.00000000 -154.17300405 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.14545590 0.00000000 # Excit. (eV) 0.00000000 0.00000000 3.95805824 0.00000000 # ============ ============================= ============================= N_det = 19 N_states = 2 N_sop = 9 * State 1 < S^2 > = 2.069502790972274E-018 E = -153.765376721497 Variance = 2.33578252891925 PT norm = 0.553700108330163 PT2 = -0.758955593402874 rPT2 = -0.580870195707768 E+PT2 = -154.524332314900 +/- 0.000000000000000E+000 E+rPT2 = -154.346246917204 +/- 0.000000000000000E+000 * State 2 < S^2 > = 2.242171355456915E-018 E = -153.585168610574 Variance = 2.35249265338310 PT norm = 0.591794793605465 PT2 = -0.793707802385649 rPT2 = -0.587835440782052 E+PT2 = -154.378876412959 +/- 0.000000000000000E+000 E+rPT2 = -154.173004051356 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 0.180208110922933 4.90371438430477 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.145455901940158 3.95805824151285 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.173242865848664 4.71418033788491 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.154638159937 Vee = 149.693145958774 Vecp = 0.000000000000000E+000 T = 153.857543843051 State 2 --------- Vnn = 98.8385716366158 Ven = -554.671017660039 Vee = 148.580526607420 Vecp = 0.000000000000000E+000 T = 153.666750805430 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6018 -154.51226756 -0.6100 -155.08463388 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.6045 -154.80959835 -0.29733080 -8.09078621 0.0000 98.73922212 253.82385600 6906.90162273 =========== =================== =================== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 24.011990 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< .. .. >>>>> [ WALL TIME: 560.517439 s ] [ CPU TIME: 32942.934141 s ] <<<<< .. * Energy of state 1 -153.7846384815610 * S^2 of state 1 -0.2181359746447208E-18 * Energy of state 2 -153.5898118073389 * S^2 of state 2 -0.3282225448131297E-17 * Saved determinants 40 -------------------------------------------------------------------------------- * Number of unique beta determinants 19 * Number of unique alpha determinants 19 Using pt2-matching weight in selection # PT2 weight 1.451310 0.5167744 # Total weight 1.451310 0.5717093 .. >>>>> [ RES MEM : 24.012142 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< .. .. >>>>> [ WALL TIME: 560.629574 s ] [ CPU TIME: 32950.738588 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 24.012142 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< .. .. >>>>> [ WALL TIME: 560.629857 s ] [ CPU TIME: 32950.759391 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7846384815610 * PT2 Energy denominator -153.5898118073389 .. >>>>> [ RES MEM : 24.012142 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< .. .. >>>>> [ WALL TIME: 560.634963 s ] [ CPU TIME: 32951.120203 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 24.012142 GB ] [ VIRT MEM : 30.817520 GB ] <<<<< .. .. >>>>> [ WALL TIME: 560.635241 s ] [ CPU TIME: 32951.140468 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 40 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8273092210292816E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.4184674890 0.109 2.1667994168 0.2269074516 9.3645 39 -154.5052366563 0.00 2.2910454772 0.2760286658 9.3651 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 24.020100 GB ] [ VIRT MEM : 30.825340 GB ] <<<<< .. .. >>>>> [ WALL TIME: 570.049415 s ] [ CPU TIME: 33254.442759 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 24.020100 GB ] [ VIRT MEM : 30.825340 GB ] <<<<< .. .. >>>>> [ WALL TIME: 570.049703 s ] [ CPU TIME: 33254.460916 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 40 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8273092210292816E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3139505022 0.106 2.3228350548 0.2960608322 8.9843 39 -154.3779490461 0.00 2.3569921547 0.3415726658 8.9849 ========== ================= =========== =============== =============== ================= n_d = 56 Using pt2-matching weight in selection # PT2 weight 1.451310 0.5167744 # Total weight 1.451310 0.5717093 .. >>>>> [ RES MEM : 24.026165 GB ] [ VIRT MEM : 30.833160 GB ] <<<<< .. .. >>>>> [ WALL TIME: 579.061166 s ] [ CPU TIME: 33553.141655 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 24.026165 GB ] [ VIRT MEM : 30.833160 GB ] <<<<< .. .. >>>>> [ WALL TIME: 579.061457 s ] [ CPU TIME: 33553.159988 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 0.8940538 1.118501 # Total weight 0.8940538 1.237402 * Correlation ratio 0.1344512436675097 Summary at N_det = 40 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.78463848 -153.58981181 # Excit. (au) 0.00000000 0.19482667 # Excit. (eV) 0.00000000 5.30150591 # PT2 -0.72059817 0.00000000 -0.78813724 0.00000000 # rPT2 -0.56471943 0.00000000 -0.58747264 0.00000000 # # E+PT2 -154.50523666 0.00000000 -154.37794905 0.00000000 # E+rPT2 -154.34935791 0.00000000 -154.17728445 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.12728761 0.00000000 # Excit. (eV) 0.00000000 0.00000000 3.46367365 0.00000000 # ============ ============================= ============================= N_det = 40 N_states = 2 N_sop = 18 * State 1 < S^2 > = -2.181359746447208E-019 E = -153.784638481561 Variance = 2.29104547716558 PT norm = 0.525384302933188 PT2 = -0.720598174764976 rPT2 = -0.564719425273207 E+PT2 = -154.505236656326 +/- 0.000000000000000E+000 E+rPT2 = -154.349357906834 +/- 0.000000000000000E+000 * State 2 < S^2 > = -3.282225448131297E-018 E = -153.589811807339 Variance = 2.35699215471206 PT norm = 0.584442183432638 PT2 = -0.788137238753141 rPT2 = -0.587472642264630 E+PT2 = -154.377949046092 +/- 0.000000000000000E+000 E+rPT2 = -154.177284449604 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 0.194826674222099 5.30150590856444 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.127287610233935 3.46367364959981 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.172073457230681 4.68235909614521 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.338526208309 Vee = 149.783740737048 Vecp = 0.000000000000000E+000 T = 153.931575353084 State 2 --------- Vnn = 98.8385716366158 Ven = -555.234696333740 Vee = 148.974389452334 Vecp = 0.000000000000000E+000 T = 153.831923437452 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5809 -154.45813515 -0.6018 -154.48923439 -0.6100 -154.82796858 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.5878 -161.10845078 -6.65031563 -180.96437640 -0.6045 -154.88142081 -0.39218642 -10.67194028 0.0000 98.70181471 253.52978329 6898.89949346 =========== =================== =================== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 24.026627 GB ] [ VIRT MEM : 30.833755 GB ] <<<<< .. .. >>>>> [ WALL TIME: 579.149702 s ] [ CPU TIME: 33558.656746 s ] <<<<< .. * Energy of state 1 -153.8017165319182 * S^2 of state 1 0.2691477358064374E-17 * Energy of state 2 -153.6260305186090 * S^2 of state 2 0.4747764799366978E-18 * Saved determinants 99 -------------------------------------------------------------------------------- * Number of unique beta determinants 47 * Number of unique alpha determinants 47 Using pt2-matching weight in selection # PT2 weight 0.8940538 1.118501 # Total weight 0.8940538 1.206797 .. >>>>> [ RES MEM : 24.027157 GB ] [ VIRT MEM : 30.834068 GB ] <<<<< .. .. >>>>> [ WALL TIME: 579.483457 s ] [ CPU TIME: 33574.739031 s ] <<<<< .. * Number of generators 99 .. >>>>> [ RES MEM : 24.027157 GB ] [ VIRT MEM : 30.834068 GB ] <<<<< .. .. >>>>> [ WALL TIME: 579.483736 s ] [ CPU TIME: 33574.758743 s ] <<<<< .. * Number of selectors 99 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8017165319182 * PT2 Energy denominator -153.6260305186090 .. >>>>> [ RES MEM : 24.027157 GB ] [ VIRT MEM : 30.834068 GB ] <<<<< .. .. >>>>> [ WALL TIME: 579.488992 s ] [ CPU TIME: 33575.114337 s ] <<<<< .. * Number of generators 99 .. >>>>> [ RES MEM : 24.027157 GB ] [ VIRT MEM : 30.834068 GB ] <<<<< .. .. >>>>> [ WALL TIME: 579.489266 s ] [ CPU TIME: 33575.133566 s ] <<<<< .. * Number of selectors 99 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 99 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8415397901088000E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.4139035140 0.959E-01 2.1542767222 0.2100382051 13.0933 70 -154.4862265037 0.525E-02 2.2529760131 0.2494006547 15.9491 95 -154.4929621704 0.00 2.2524915291 0.2539675202 16.4827 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 24.041542 GB ] [ VIRT MEM : 30.845184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 596.006392 s ] [ CPU TIME: 34508.195522 s ] <<<<< .. * Number of generators 99 .. >>>>> [ RES MEM : 24.041542 GB ] [ VIRT MEM : 30.845184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 596.006674 s ] [ CPU TIME: 34508.213083 s ] <<<<< .. * Number of selectors 99 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 99 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8415397901088000E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2701550622 0.972E-01 2.1865543921 0.2344559009 13.2556 71 -154.3381646028 0.665E-02 2.2705384486 0.2751868858 15.7140 96 -154.3497365623 0.00 2.2870772207 0.2814939672 16.5710 ========== ================= =========== =============== =============== ================= n_d = 140 Using pt2-matching weight in selection # PT2 weight 0.8940538 1.118501 # Total weight 0.8940538 1.206797 .. >>>>> [ RES MEM : 24.041546 GB ] [ VIRT MEM : 30.845184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 612.630121 s ] [ CPU TIME: 35433.245452 s ] <<<<< .. * Number of generators 99 .. >>>>> [ RES MEM : 24.041546 GB ] [ VIRT MEM : 30.845184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 612.630408 s ] [ CPU TIME: 35433.263794 s ] <<<<< .. * Number of selectors 99 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 0.8596930 1.163206 # Total weight 0.8596930 1.255031 * Correlation ratio 0.1597441052951615 Summary at N_det = 99 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.80171653 -153.62603052 # Excit. (au) 0.00000000 0.17568601 # Excit. (eV) 0.00000000 4.78066179 # PT2 -0.69124564 0.00000000 -0.72370604 0.00000000 # rPT2 -0.55124684 0.00000000 -0.56473621 0.00000000 # # E+PT2 -154.49296217 0.00000000 -154.34973656 0.00000000 # E+rPT2 -154.35296338 0.00000000 -154.19076673 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.14322561 0.00000000 # Excit. (eV) 0.00000000 0.00000000 3.89736883 0.00000000 # ============ ============================= ============================= N_det = 99 N_states = 2 N_sop = 32 * State 1 < S^2 > = 2.691477358064374E-018 E = -153.801716531918 Variance = 2.25249152906893 PT norm = 0.503951902633058 PT2 = -0.691245638454243 rPT2 = -0.551246844385507 E+PT2 = -154.492962170372 +/- 0.000000000000000E+000 E+rPT2 = -154.352963376304 +/- 0.000000000000000E+000 * State 2 < S^2 > = 4.747764799366978E-019 E = -153.626030518609 Variance = 2.28707722072667 PT norm = 0.530560050531564 PT2 = -0.723706043665477 rPT2 = -0.564736208033356 E+PT2 = -154.349736562275 +/- 0.000000000000000E+000 E+rPT2 = -154.190766726642 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 0.175686013309189 4.78066179248646 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.143225608097955 3.89736883114600 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.162196649661325 4.41359736782560 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.333743986295 Vee = 149.751481911538 Vecp = 0.000000000000000E+000 T = 153.941973906223 State 2 --------- Vnn = 98.8385716366158 Ven = -555.267720042244 Vee = 148.952132135005 Vecp = 0.000000000000000E+000 T = 153.850985752014 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5647 -154.50048549 -0.5809 -154.47713095 -0.6018 -154.48883121 -0.6100 -154.72615940 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.5875 -154.52564466 -0.02515916 -0.68461592 -0.5878 -154.57694399 -0.09981304 -2.71605213 -0.6045 -154.69134282 -0.20251160 -5.51062358 0.0000 98.24931364 252.97547304 6883.81593752 =========== =================== =================== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 24.055470 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< .. .. >>>>> [ WALL TIME: 612.724697 s ] [ CPU TIME: 35439.297665 s ] <<<<< .. * Energy of state 1 -153.8197101969409 * S^2 of state 1 -0.2202755206819419E-17 * Energy of state 2 -153.6684202963517 * S^2 of state 2 -0.1810335100306483E-17 * Saved determinants 237 -------------------------------------------------------------------------------- * Number of unique beta determinants 107 * Number of unique alpha determinants 107 Using pt2-matching weight in selection # PT2 weight 0.8596930 1.163206 # Total weight 0.8596930 1.224252 .. >>>>> [ RES MEM : 24.055470 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< .. .. >>>>> [ WALL TIME: 612.815918 s ] [ CPU TIME: 35445.131057 s ] <<<<< .. * Number of generators 237 .. >>>>> [ RES MEM : 24.055470 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< .. .. >>>>> [ WALL TIME: 612.816202 s ] [ CPU TIME: 35445.151095 s ] <<<<< .. * Number of selectors 237 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8197101969409 * PT2 Energy denominator -153.6684202963517 .. >>>>> [ RES MEM : 24.055470 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< .. .. >>>>> [ WALL TIME: 612.822539 s ] [ CPU TIME: 35445.573997 s ] <<<<< .. * Number of generators 237 .. >>>>> [ RES MEM : 24.055470 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< .. .. >>>>> [ WALL TIME: 612.822821 s ] [ CPU TIME: 35445.593414 s ] <<<<< .. * Number of selectors 237 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 237 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8748200159519910E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3863153299 0.112 2.1202986206 0.1856386612 19.6453 73 -154.4713583773 0.647E-02 2.2050228845 0.2295751270 20.8143 97 -154.4742264196 0.488E-02 2.1963608154 0.2323988102 22.3193 133 -154.4778974281 0.382E-02 2.1976234597 0.2347242915 23.8293 138 -154.4780804940 0.368E-02 2.1966231057 0.2349512198 26.7474 140 -154.4781500591 0.363E-02 2.1962429712 0.2350374526 29.2583 151 -154.4784034572 0.336E-02 2.1960293037 0.2351958979 30.3445 184 -154.4812918002 0.305E-02 2.2010453254 0.2365750694 31.5045 205 -154.4817476518 0.291E-02 2.2068238979 0.2361885046 32.7358 210 -154.4814706900 0.285E-02 2.2094234992 0.2357237549 34.7105 212 -154.4814846462 0.282E-02 2.2090517085 0.2357734130 36.1482 232 -154.4810363994 0.00 2.2084884863 0.2352514095 37.0470 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 24.058060 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< .. .. >>>>> [ WALL TIME: 649.901244 s ] [ CPU TIME: 37817.308349 s ] <<<<< .. * Number of generators 237 .. >>>>> [ RES MEM : 24.058060 GB ] [ VIRT MEM : 30.855774 GB ] <<<<< .. .. >>>>> [ WALL TIME: 649.901515 s ] [ CPU TIME: 37817.324784 s ] <<<<< .. * Number of selectors 237 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 237 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8748200159519910E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2474360897 0.714E-01 2.0774976069 0.1932224850 19.9539 83 -154.3093397249 0.561E-02 2.1516020352 0.2284157831 21.0028 118 -154.3100621878 0.400E-02 2.1416307806 0.2300076007 22.9158 137 -154.3109527403 0.359E-02 2.1440003484 0.2303193592 26.0108 139 -154.3109290585 0.353E-02 2.1435823140 0.2303456371 29.7409 155 -154.3127848498 0.342E-02 2.1499492880 0.2309903689 30.9484 201 -154.3169430422 0.394E-02 2.1644805474 0.2323058769 32.2102 209 -154.3180325276 0.386E-02 2.1696620569 0.2325498810 34.0443 211 -154.3179498198 0.383E-02 2.1691434304 0.2325460497 36.1138 231 -154.3251803155 0.00 2.1905604765 0.2355342040 36.8197 ========== ================= =========== =============== =============== ================= n_d = 335 Using pt2-matching weight in selection # PT2 weight 0.8596930 1.163206 # Total weight 0.8596930 1.224252 .. >>>>> [ RES MEM : 24.057076 GB ] [ VIRT MEM : 30.854633 GB ] <<<<< .. .. >>>>> [ WALL TIME: 686.753694 s ] [ CPU TIME: 40193.885752 s ] <<<<< .. * Number of generators 237 .. >>>>> [ RES MEM : 24.057076 GB ] [ VIRT MEM : 30.854633 GB ] <<<<< .. .. >>>>> [ WALL TIME: 686.753968 s ] [ CPU TIME: 40193.903163 s ] <<<<< .. * Number of selectors 237 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 0.8931275 1.119661 # Total weight 0.8931275 1.178421 * Correlation ratio 0.1865673261426344 Summary at N_det = 237 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.81971020 -153.66842030 # Excit. (au) 0.00000000 0.15128990 # Excit. (eV) 0.00000000 4.11680949 # PT2 -0.66132620 0.00000000 -0.65676002 0.00000000 # rPT2 -0.53537782 0.00000000 -0.53155956 0.00000000 # # E+PT2 -154.48103640 0.00000000 -154.32518032 0.00000000 # E+rPT2 -154.35508801 0.00000000 -154.19997986 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.15585608 0.00000000 # Excit. (eV) 0.00000000 0.00000000 4.24106172 0.00000000 # ============ ============================= ============================= N_det = 237 N_states = 2 N_sop = 74 * State 1 < S^2 > = -2.202755206819419E-018 E = -153.819710196941 Variance = 2.20848848629267 PT norm = 0.485027225476555 PT2 = -0.661326202501810 rPT2 = -0.535377816564809 E+PT2 = -154.481036399443 +/- 0.000000000000000E+000 E+rPT2 = -154.355088013506 +/- 0.000000000000000E+000 * State 2 < S^2 > = -1.810335100306483E-018 E = -153.668420296352 Variance = 2.19056047651363 PT norm = 0.485318662340783 PT2 = -0.656760019161219 rPT2 = -0.531559561059778 E+PT2 = -154.325180315513 +/- 0.000000000000000E+000 E+rPT2 = -154.199979857411 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 0.151289900589290 4.11680949275924 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.155856083929882 4.24106171877700 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.155108156094343 4.22070955778508 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.321128726884 Vee = 149.713209147763 Vecp = 0.000000000000000E+000 T = 153.949637745565 State 2 --------- Vnn = 98.8385716366158 Ven = -555.135119556290 Vee = 148.805888054917 Vecp = 0.000000000000000E+000 T = 153.822239568406 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5512 -154.42676749 -0.5647 -154.45897333 -0.5809 -154.46269708 -0.6018 -154.47638482 -0.6100 -154.64962218 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.5647 -154.34759356 0.07917393 2.15443321 -0.5875 -154.41190662 0.04706671 1.28075087 -0.5878 -154.44155727 0.02113982 0.57524391 -0.6045 -154.51184512 -0.03546030 -0.96492422 0.0000 96.42826777 251.07788995 6832.18005135 =========== =================== =================== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 24.211975 GB ] [ VIRT MEM : 31.009151 GB ] <<<<< .. .. >>>>> [ WALL TIME: 687.228938 s ] [ CPU TIME: 40224.206337 s ] <<<<< .. * Energy of state 1 -153.8531514614266 * S^2 of state 1 -0.9298782124536321E-18 * Energy of state 2 -153.7077055917102 * S^2 of state 2 -0.1711948798200413E-17 * Saved determinants 576 -------------------------------------------------------------------------------- * Number of unique beta determinants 237 * Number of unique alpha determinants 237 Using pt2-matching weight in selection # PT2 weight 0.8931275 1.119661 # Total weight 0.8931275 1.178493 .. >>>>> [ RES MEM : 24.211975 GB ] [ VIRT MEM : 31.009151 GB ] <<<<< .. .. >>>>> [ WALL TIME: 687.332481 s ] [ CPU TIME: 40230.740267 s ] <<<<< .. * Number of generators 575 .. >>>>> [ RES MEM : 24.211975 GB ] [ VIRT MEM : 31.009151 GB ] <<<<< .. .. >>>>> [ WALL TIME: 687.332777 s ] [ CPU TIME: 40230.762108 s ] <<<<< .. * Number of selectors 575 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8531514614266 * PT2 Energy denominator -153.7077055917102 .. >>>>> [ RES MEM : 24.211975 GB ] [ VIRT MEM : 31.009151 GB ] <<<<< .. .. >>>>> [ WALL TIME: 687.339162 s ] [ CPU TIME: 40231.207206 s ] <<<<< .. * Number of generators 573 .. >>>>> [ RES MEM : 24.211975 GB ] [ VIRT MEM : 31.009151 GB ] <<<<< .. .. >>>>> [ WALL TIME: 687.339475 s ] [ CPU TIME: 40231.229314 s ] <<<<< .. * Number of selectors 573 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 573 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.9565720599144698E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3646386484 0.108 1.9643755052 0.1604487039 29.6561 146 -154.4586923972 0.428E-02 2.1086314250 0.2046597920 30.9072 153 -154.4583734894 0.410E-02 2.1062987899 0.2046367848 32.1702 164 -154.4593287670 0.394E-02 2.1074895454 0.2051034468 33.2582 179 -154.4605289186 0.373E-02 2.1121002865 0.2054170864 34.5562 189 -154.4601702348 0.354E-02 2.1093016034 0.2054219407 36.0331 201 -154.4591789738 0.336E-02 2.1106740383 0.2046110494 38.2642 208 -154.4597380119 0.327E-02 2.1150840299 0.2045066799 39.7211 219 -154.4596748918 0.311E-02 2.1124599837 0.2047154597 41.3025 229 -154.4590196635 0.313E-02 2.1140667006 0.2042004910 43.6375 256 -154.4589594159 0.281E-02 2.1102599396 0.2044742163 46.0391 267 -154.4622742777 0.320E-02 2.1231202266 0.2053780505 48.6950 279 -154.4614666182 0.319E-02 2.1231245129 0.2049090320 50.2096 293 -154.4616143843 0.305E-02 2.1219960107 0.2050967014 51.9261 307 -154.4608558983 0.316E-02 2.1229062936 0.2045084709 53.0220 323 -154.4607382736 0.300E-02 2.1199309554 0.2047142827 55.4521 332 -154.4607576476 0.295E-02 2.1206241685 0.2046176355 56.5562 344 -154.4616562919 0.296E-02 2.1230997690 0.2049531560 58.9954 355 -154.4611851148 0.289E-02 2.1215932095 0.2047956713 60.8502 362 -154.4610021261 0.284E-02 2.1203566745 0.2047833198 62.0014 378 -154.4601415768 0.287E-02 2.1206625469 0.2042517842 63.4281 392 -154.4600822830 0.276E-02 2.1185975150 0.2044093382 64.5491 398 -154.4604258066 0.275E-02 2.1203823975 0.2044587371 65.5692 402 -154.4605857113 0.273E-02 2.1218539546 0.2044271976 66.9731 417 -154.4612359562 0.275E-02 2.1254975940 0.2045269189 68.5951 420 -154.4612162804 0.273E-02 2.1250500516 0.2045564644 69.8492 434 -154.4612350307 0.264E-02 2.1240684678 0.2046454465 71.1512 444 -154.4611730108 0.258E-02 2.1226894855 0.2047359386 72.4764 459 -154.4611171653 0.250E-02 2.1223468019 0.2047367224 73.6353 464 -154.4611888195 0.247E-02 2.1226644408 0.2047383505 74.8362 479 -154.4622540892 0.253E-02 2.1247809480 0.2052294700 76.4041 486 -154.4621385735 0.249E-02 2.1247284836 0.2051557940 77.4291 495 -154.4620720785 0.245E-02 2.1236032685 0.2052195668 80.5681 523 -154.4625507583 0.247E-02 2.1252715848 0.2053811453 82.2070 538 -154.4634308970 0.247E-02 2.1301570879 0.2054850640 83.5366 557 -154.4641661198 0.248E-02 2.1312267295 0.2058534909 84.9998 566 -154.4635451232 0.00 2.1256618720 0.2058072311 85.4275 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 23.989414 GB ] [ VIRT MEM : 30.781101 GB ] <<<<< .. .. >>>>> [ WALL TIME: 772.790199 s ] [ CPU TIME: 46146.229547 s ] <<<<< .. * Number of generators 574 .. >>>>> [ RES MEM : 23.989414 GB ] [ VIRT MEM : 30.781101 GB ] <<<<< .. .. >>>>> [ WALL TIME: 772.790552 s ] [ CPU TIME: 46146.251020 s ] <<<<< .. * Number of selectors 574 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 574 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.9565725542604923E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1648822887 0.138 1.7624924941 0.1447472345 31.3221 152 -154.2862821631 0.463E-02 2.0224101789 0.1960058458 32.6355 172 -154.2910853676 0.520E-02 2.0324032331 0.1982386060 34.4527 199 -154.2939296114 0.491E-02 2.0477467590 0.1985596867 36.2715 207 -154.2939552063 0.474E-02 2.0481804047 0.1984912991 38.7895 208 -154.2937996785 0.472E-02 2.0501897454 0.1981919323 39.8635 213 -154.2939205221 0.462E-02 2.0491381835 0.1983932987 40.9077 218 -154.2936980462 0.451E-02 2.0476689136 0.1983801075 42.1375 224 -154.2924138601 0.452E-02 2.0458424722 0.1977778829 43.2765 226 -154.2923413531 0.448E-02 2.0453047336 0.1977782394 44.6293 271 -154.2958515850 0.413E-02 2.0571854975 0.1987759317 45.7885 275 -154.2948230910 0.417E-02 2.0560853266 0.1982723686 48.5386 279 -154.2950909874 0.413E-02 2.0578825988 0.1982530623 50.7134 280 -154.2950521645 0.411E-02 2.0576225824 0.1982515091 51.7294 305 -154.2962270138 0.434E-02 2.0655609310 0.1982209147 53.9594 313 -154.2966742820 0.430E-02 2.0659360970 0.1984879593 56.0016 342 -154.2977310459 0.407E-02 2.0681773166 0.1989407645 57.7616 349 -154.2983106981 0.404E-02 2.0697345039 0.1991504567 60.1415 350 -154.2982704406 0.403E-02 2.0694926282 0.1991466502 61.4495 360 -154.2982152762 0.393E-02 2.0695875471 0.1990923489 63.1225 389 -154.2966631215 0.371E-02 2.0658548965 0.1984913626 64.5252 404 -154.2968032754 0.360E-02 2.0669750398 0.1984481202 65.6505 411 -154.2961306122 0.357E-02 2.0661554391 0.1981325465 66.9066 419 -154.2968385164 0.356E-02 2.0691125220 0.1983056012 68.1625 421 -154.2967785736 0.354E-02 2.0687133082 0.1983032856 69.8557 425 -154.2966603807 0.351E-02 2.0679261525 0.1982987197 71.0425 432 -154.2971870556 0.350E-02 2.0694108047 0.1984991146 72.1925 442 -154.2968936962 0.342E-02 2.0675028230 0.1984837084 73.6235 469 -154.2967560713 0.323E-02 2.0663648611 0.1985352877 75.4015 474 -154.2970839822 0.323E-02 2.0670523801 0.1986757091 76.8735 492 -154.2977682808 0.319E-02 2.0682492029 0.1989896041 78.1105 493 -154.2977408007 0.318E-02 2.0680804987 0.1989872279 79.3116 498 -154.2980279687 0.318E-02 2.0686539623 0.1991165174 80.7816 508 -154.2982828280 0.313E-02 2.0701811995 0.1991216734 81.8535 525 -154.2983554641 0.306E-02 2.0702808297 0.1991489116 83.0019 546 -154.2983165583 0.302E-02 2.0717059401 0.1989899978 84.5594 564 -154.2991531935 0.299E-02 2.0734768024 0.1993451833 85.7608 567 -154.3047546143 0.00 2.0873668874 0.2017283313 86.5244 ========== ================= =========== =============== =============== ================= n_d = 814 Using pt2-matching weight in selection # PT2 weight 0.8931275 1.119661 # Total weight 0.8931275 1.178493 .. >>>>> [ RES MEM : 23.989418 GB ] [ VIRT MEM : 30.781101 GB ] <<<<< .. .. >>>>> [ WALL TIME: 859.337478 s ] [ CPU TIME: 52099.049969 s ] <<<<< .. * Number of generators 575 .. >>>>> [ RES MEM : 23.989418 GB ] [ VIRT MEM : 30.781101 GB ] <<<<< .. .. >>>>> [ WALL TIME: 859.337757 s ] [ CPU TIME: 52099.067920 s ] <<<<< .. * Number of selectors 575 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.003403 0.9966089 # Total weight 1.003403 1.048975 * Correlation ratio 0.2358448009463392 Summary at N_det = 576 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.85315146 -153.70770559 # Excit. (au) 0.00000000 0.14544587 # Excit. (eV) 0.00000000 3.95778525 # PT2 -0.61039366 0.00000000 -0.59704902 0.00000000 # rPT2 -0.50621164 0.00000000 -0.49682529 0.00000000 # # E+PT2 -154.46354512 0.00000000 -154.30475461 0.00000000 # E+rPT2 -154.35936311 0.00000000 -154.20453088 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.15879051 0.00000000 # Excit. (eV) 0.00000000 0.00000000 4.32091152 0.00000000 # ============ ============================= ============================= N_det = 576 N_states = 2 N_sop = 162 * State 1 < S^2 > = -9.298782124536321E-019 E = -153.853151461427 Variance = 2.12566187200754 PT norm = 0.453659818728569 PT2 = -0.610393661793634 rPT2 = -0.506211644810093 E+PT2 = -154.463545123220 +/- 0.000000000000000E+000 E+rPT2 = -154.359363106237 +/- 0.000000000000000E+000 * State 2 < S^2 > = -1.711948798200413E-018 E = -153.707705591710 Variance = 2.08736688744531 PT norm = 0.449141771916855 PT2 = -0.597049022545582 rPT2 = -0.496825286551530 E+PT2 = -154.304754614256 +/- 0.000000000000000E+000 E+rPT2 = -154.204530878262 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 0.145445869716411 3.95778525069328 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.158790508964463 4.32091152230717 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.154832227974964 4.21320116828417 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.343707884708 Vee = 149.667366835750 Vecp = 0.000000000000000E+000 T = 153.984617950915 State 2 --------- Vnn = 98.8385716366158 Ven = -555.081911110111 Vee = 148.701754595776 Vecp = 0.000000000000000E+000 T = 153.833879286009 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5354 -154.43356214 -0.5512 -154.43154901 -0.5647 -154.44286007 -0.5809 -154.44888961 -0.6018 -154.46080993 -0.6100 -154.57398253 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.5316 -154.26962688 0.16393526 4.46090747 -0.5647 -154.30575927 0.12578974 3.42291451 -0.5875 -154.35117044 0.09168962 2.49500274 -0.5878 -154.37347278 0.07541683 2.05219722 -0.6045 -154.42007588 0.04073405 1.10843049 0.0000 92.37982953 246.95381207 6719.95813228 =========== =================== =================== =================== * Number of unique alpha determinants 471 * Number of unique beta determinants 471 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 24.068317 GB ] [ VIRT MEM : 30.861881 GB ] <<<<< .. .. >>>>> [ WALL TIME: 859.426812 s ] [ CPU TIME: 52104.718459 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 24.068317 GB ] [ VIRT MEM : 30.861881 GB ] <<<<< .. .. >>>>> [ WALL TIME: 859.427724 s ] [ CPU TIME: 52104.783048 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 24.068317 GB ] [ VIRT MEM : 30.861881 GB ] <<<<< .. .. >>>>> [ WALL TIME: 859.428495 s ] [ CPU TIME: 52104.836967 s ] <<<<< .. .. >>>>> [ RES MEM : 24.068317 GB ] [ VIRT MEM : 30.861881 GB ] <<<<< .. .. >>>>> [ WALL TIME: 859.428785 s ] [ CPU TIME: 52104.858049 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 1394 * Number of threads for diagonalization 72 * Memory(Gb) 0.4124313592910767E-02 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.8531517234 0.000000 0.267E-01 -153.7077102141 0.000004 0.283E-01 2 -153.9040366588 0.000011 0.285E-02 -153.7604051488 0.000020 0.485E-02 3 -153.9050316995 0.000003 0.933E-04 -153.7615381960 0.000005 0.427E-03 4 -153.9051213662 0.000000 0.224E-05 -153.7617569317 0.000001 0.336E-04 5 -153.9051245605 0.000000 0.932E-07 -153.7617859563 0.000001 0.271E-05 6 -153.9051247034 0.000000 0.404E-08 -153.7617888223 0.000000 0.116E-06 7 -153.9051247089 0.000000 0.145E-09 -153.7617889666 0.000000 0.443E-08 8 -153.9051247091 0.000000 0.496E-11 -153.7617889723 0.000000 0.160E-09 9 -153.9051247091 -0.000000 0.125E-12 -153.7617889725 0.000000 0.957E-11 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 24.070858 GB ] [ VIRT MEM : 30.863091 GB ] <<<<< .. .. >>>>> [ WALL TIME: 859.479747 s ] [ CPU TIME: 52108.495851 s ] <<<<< .. .. >>>>> [ RES MEM : 24.070858 GB ] [ VIRT MEM : 30.863091 GB ] <<<<< .. .. >>>>> [ WALL TIME: 859.480048 s ] [ CPU TIME: 52108.519055 s ] <<<<< .. * Energy of state 1 -153.9051247091426 * S^2 of state 1 -0.2518932979485248E-11 * Energy of state 2 -153.7617889725304 * S^2 of state 2 0.3912199935871060E-10 * Saved determinants 1394 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.003403 0.9966089 # Total weight 1.003403 1.042227 .. >>>>> [ RES MEM : 24.070957 GB ] [ VIRT MEM : 30.863091 GB ] <<<<< .. .. >>>>> [ WALL TIME: 859.767922 s ] [ CPU TIME: 52126.010311 s ] <<<<< .. * Number of generators 1394 .. >>>>> [ RES MEM : 24.070957 GB ] [ VIRT MEM : 30.863091 GB ] <<<<< .. .. >>>>> [ WALL TIME: 859.768206 s ] [ CPU TIME: 52126.031269 s ] <<<<< .. * Number of selectors 1394 * Number of comb teeth 63 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.9051247091426 * PT2 Energy denominator -153.7617889725304 .. >>>>> [ RES MEM : 24.071457 GB ] [ VIRT MEM : 30.867001 GB ] <<<<< .. .. >>>>> [ WALL TIME: 859.779739 s ] [ CPU TIME: 52126.856567 s ] <<<<< .. * Number of generators 1390 .. >>>>> [ RES MEM : 24.071457 GB ] [ VIRT MEM : 30.867001 GB ] <<<<< .. .. >>>>> [ WALL TIME: 859.780017 s ] [ CPU TIME: 52126.877156 s ] <<<<< .. * Number of selectors 1390 * Number of comb teeth 41 * pt2_n_tasks_max 1 * Number of tasks 1390 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1153856936842203 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.4421693709 0.202E-03 1.9889557245 0.1681404114 64.9450 8 -154.4423677432 0.190E-03 1.9889346168 0.1682311468 66.7624 9 -154.4424272611 0.158E-03 1.9893660879 0.1682373787 69.6189 12 -154.4424476179 0.149E-03 1.9894930337 0.1682406670 71.4808 15 -154.4422699389 0.158E-03 1.9888054170 0.1681922675 73.4684 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 24.077541 GB ] [ VIRT MEM : 30.865791 GB ] <<<<< .. .. >>>>> [ WALL TIME: 933.305001 s ] [ CPU TIME: 57039.133946 s ] <<<<< .. * Number of generators 1392 .. >>>>> [ RES MEM : 24.077541 GB ] [ VIRT MEM : 30.865791 GB ] <<<<< .. .. >>>>> [ WALL TIME: 933.305285 s ] [ CPU TIME: 57039.151878 s ] <<<<< .. * Number of selectors 1392 * Number of comb teeth 49 * pt2_n_tasks_max 1 * Number of tasks 1392 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1153860309720039 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2815020216 0.495E-03 1.9416169589 0.1621655304 65.7175 7 -154.2818109752 0.194E-03 1.9420185237 0.1622941373 68.2088 8 -154.2818158711 0.158E-03 1.9422565995 0.1622829939 73.4763 ========== ================= =========== =============== =============== ================= n_d = 1971 Using pt2-matching weight in selection # PT2 weight 1.003403 0.9966089 # Total weight 1.003403 1.042227 .. >>>>> [ RES MEM : 24.077541 GB ] [ VIRT MEM : 30.865791 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1007.054556 s ] [ CPU TIME: 62099.784735 s ] <<<<< .. * Number of generators 1394 .. >>>>> [ RES MEM : 24.077541 GB ] [ VIRT MEM : 30.865791 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1007.061577 s ] [ CPU TIME: 62100.275534 s ] <<<<< .. * Number of selectors 1394 * Number of comb teeth 63 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.112306 0.8990330 # Total weight 1.112306 0.9401848 * Correlation ratio 0.3116741071396522 Summary at N_det = 1394 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.90512471 -153.76178897 # Excit. (au) 0.00000000 0.14333574 # Excit. (eV) 0.00000000 3.90036558 # PT2 -0.53716302 0.00014856 -0.52002690 0.00015751 # rPT2 -0.45982249 0.00012717 -0.44741849 0.00013551 # # E+PT2 -154.44228773 0.00014856 -154.28181587 0.00015751 # E+rPT2 -154.36494720 0.00012717 -154.20920746 0.00013551 # Excit. (au) 0.00000000 0.00021010 0.16047186 0.00021652 # Excit. (eV) 0.00000000 0.00571717 4.36666346 0.00589172 # ============ ============================= ============================= N_det = 1394 N_states = 2 N_sop = 350 * State 1 < S^2 > = -2.518932979485248E-012 E = -153.905124709143 Variance = 1.98888848680262 PT norm = 0.410117654551908 PT2 = -0.537163023085970 rPT2 = -0.459822493407337 E+PT2 = -154.442287732229 +/- 1.485646708888666E-004 E+rPT2 = -154.364947202550 +/- 1.271743855485485E-004 * State 2 < S^2 > = 3.912199935871060E-011 E = -153.761788972530 Variance = 1.94225659949831 PT norm = 0.402843634611251 PT2 = -0.520026898544063 rPT2 = -0.447418486936809 E+PT2 = -154.281815871074 +/- 1.575056803986033E-004 E+rPT2 = -154.209207459467 +/- 1.355140539945061E-004 ----- Variational Energy difference (au | eV) Delta E = 0.143335736612244 3.90036558182981 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.160471861154151 4.36666346363451 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.155739743082762 4.23789592184044 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.343723943610 Vee = 149.587513567364 Vecp = 0.000000000000000E+000 T = 154.012514030488 State 2 --------- Vnn = 98.8385716366158 Ven = -555.148329742714 Vee = 148.650249727801 Vecp = 0.000000000000000E+000 T = 153.897719405767 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5062 -154.42029836 -0.5354 -154.42464142 -0.5512 -154.42561692 -0.5647 -154.43126834 -0.5809 -154.43589715 -0.6018 -154.44443279 -0.6100 -154.51041906 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.4968 -154.25155768 0.16874068 4.59166948 -0.5316 -154.25802320 0.16661822 4.53391446 -0.5647 -154.27829824 0.14731868 4.00874707 -0.5875 -154.30786502 0.12340332 3.35797675 -0.5878 -154.32429584 0.11160132 3.03682767 -0.6045 -154.35518073 0.08925205 2.42867295 0.0000 83.34962281 237.86004187 6472.50394437 =========== =================== =================== =================== * Number of unique alpha determinants 916 * Number of unique beta determinants 916 .. >>>>> [ RES MEM : 24.077877 GB ] [ VIRT MEM : 30.861881 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1007.166334 s ] [ CPU TIME: 62107.566171 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 3367 * Number of threads for diagonalization 72 * Memory(Gb) 0.8771661669015884E-02 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.9051344331 0.000007 0.376E-01 -153.7618045103 0.000012 0.274E-01 2 -153.9825037885 0.000013 0.350E-02 -153.8175405395 0.000011 0.351E-02 3 -153.9843672677 0.000003 0.206E-03 -153.8186879906 0.000005 0.278E-03 4 -153.9845751495 0.000000 0.661E-05 -153.8188853310 0.000001 0.194E-04 5 -153.9845861907 0.000000 0.284E-06 -153.8189066363 0.000001 0.220E-05 6 -153.9845867125 0.000000 0.130E-07 -153.8189090209 0.000000 0.154E-06 7 -153.9845867354 0.000000 0.569E-09 -153.8189092143 0.000000 0.148E-07 8 -153.9845867364 0.000000 0.220E-10 -153.8189092301 0.000000 0.698E-09 9 -153.9845867364 0.000000 0.103E-11 -153.8189092311 0.000000 0.394E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 24.080860 GB ] [ VIRT MEM : 30.863396 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1007.261648 s ] [ CPU TIME: 62114.317231 s ] <<<<< .. .. >>>>> [ RES MEM : 24.080860 GB ] [ VIRT MEM : 30.863396 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1007.261965 s ] [ CPU TIME: 62114.339990 s ] <<<<< .. * Energy of state 1 -153.9845867364344 * S^2 of state 1 0.1218925261943335E-11 * Energy of state 2 -153.8189092310751 * S^2 of state 2 0.7855323437594145E-10 * Saved determinants 3367 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.112306 0.8990330 # Total weight 1.112306 0.9300237 .. >>>>> [ RES MEM : 24.080917 GB ] [ VIRT MEM : 30.863396 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1007.496251 s ] [ CPU TIME: 62125.558553 s ] <<<<< .. * Number of generators 3366 .. >>>>> [ RES MEM : 24.080917 GB ] [ VIRT MEM : 30.863396 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1007.496531 s ] [ CPU TIME: 62125.578760 s ] <<<<< .. * Number of selectors 3366 * Number of comb teeth 87 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.9845867364344 * PT2 Energy denominator -153.8189092310751 .. >>>>> [ RES MEM : 24.080875 GB ] [ VIRT MEM : 30.863304 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1007.507937 s ] [ CPU TIME: 62126.374858 s ] <<<<< .. * Number of generators 3358 .. >>>>> [ RES MEM : 24.080875 GB ] [ VIRT MEM : 30.863304 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1007.508231 s ] [ CPU TIME: 62126.396244 s ] <<<<< .. * Number of selectors 3358 * Number of comb teeth 69 * pt2_n_tasks_max 1 * Number of tasks 3358 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1629680345207453 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.4175405380 0.467E-03 1.7688863939 0.1202885904 122.5351 11 -154.4176686087 0.243E-03 1.7699472501 0.1202998410 124.2709 12 -154.4176584958 0.221E-03 1.7699285379 0.1202965007 127.0167 13 -154.4176429880 0.210E-03 1.7698820831 0.1202920185 130.5039 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 24.123589 GB ] [ VIRT MEM : 30.898624 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1143.683827 s ] [ CPU TIME: 71885.972842 s ] <<<<< .. * Number of generators 3359 .. >>>>> [ RES MEM : 24.123589 GB ] [ VIRT MEM : 30.898624 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1143.684118 s ] [ CPU TIME: 71885.994397 s ] <<<<< .. * Number of selectors 3359 * Number of comb teeth 68 * pt2_n_tasks_max 1 * Number of tasks 3359 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1629680541530251 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2651493245 0.499E-03 1.7883117597 0.1273763980 120.0415 9 -154.2657406366 0.242E-03 1.7921797796 0.1274454381 122.6362 10 -154.2658120893 0.273E-03 1.7921053070 0.1274831705 123.9333 12 -154.2658965038 0.201E-03 1.7923625974 0.1275126666 129.0367 13 -154.2658787549 0.188E-03 1.7922561424 0.1275093665 140.9905 ========== ================= =========== =============== =============== ================= n_d = 4761 Using pt2-matching weight in selection # PT2 weight 1.112306 0.8990330 # Total weight 1.112306 0.9300237 .. >>>>> [ RES MEM : 24.120060 GB ] [ VIRT MEM : 30.894920 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1284.713130 s ] [ CPU TIME: 81993.907996 s ] <<<<< .. * Number of generators 3366 .. >>>>> [ RES MEM : 24.120060 GB ] [ VIRT MEM : 30.894920 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1284.713444 s ] [ CPU TIME: 81993.930963 s ] <<<<< .. * Number of selectors 3366 * Number of comb teeth 87 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.042604 0.9591371 # Total weight 1.042604 0.9921996 * Correlation ratio 0.4266664409184608 Summary at N_det = 3367 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.98458674 -153.81890923 # Excit. (au) 0.00000000 0.16567751 # Excit. (eV) 0.00000000 4.50831631 # PT2 -0.43305625 0.00020956 -0.44696952 0.00018819 # rPT2 -0.38655658 0.00018706 -0.39642201 0.00016690 # # E+PT2 -154.41764299 0.00020956 -154.26587875 0.00018819 # E+rPT2 -154.37114332 0.00018706 -154.21533124 0.00016690 # Excit. (au) 0.00000000 0.00029636 0.15176423 0.00028165 # Excit. (eV) 0.00000000 0.00806444 4.12971674 0.00766421 # ============ ============================= ============================= N_det = 3367 N_states = 2 N_sop = 754 * State 1 < S^2 > = 1.218925261943335E-012 E = -153.984586736434 Variance = 1.76988208312143 PT norm = 0.346831397749823 PT2 = -0.433056251541613 rPT2 = -0.386556580252120 E+PT2 = -154.417642987976 +/- 2.095599927740431E-004 E+rPT2 = -154.371143316686 +/- 1.870583645335256E-004 * State 2 < S^2 > = 7.855323437594145E-011 E = -153.818909231075 Variance = 1.79225614239688 PT norm = 0.357084536908957 PT2 = -0.446969523784604 rPT2 = -0.396422005053746 E+PT2 = -154.265878754860 +/- 1.881857184741089E-004 E+rPT2 = -154.215331236129 +/- 1.669039070232815E-004 ----- Variational Energy difference (au | eV) Delta E = 0.165677505359326 4.50831631287506 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.151764233116335 4.12971674329251 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.155812080557695 4.23986432556287 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.250426421377 Vee = 149.411627441306 Vecp = 0.000000000000000E+000 T = 154.015640607020 State 2 --------- Vnn = 98.8385716366158 Ven = -555.057486442131 Vee = 148.505868257239 Vecp = 0.000000000000000E+000 T = 153.894137317202 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4598 -154.40383449 -0.5062 -154.40897501 -0.5354 -154.41288932 -0.5512 -154.41480314 -0.5647 -154.41833455 -0.5809 -154.42169459 -0.6018 -154.42734802 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.4474 -154.26293452 0.14089997 3.83408508 -0.4968 -154.25779154 0.15118347 4.11391339 -0.5316 -154.25934374 0.15354558 4.17818957 -0.5647 -154.27028317 0.14451996 3.93259005 -0.5875 -154.28902973 0.12930482 3.51856477 -0.5878 -154.30073495 0.12095965 3.29148091 -0.6045 -154.32167400 0.10567402 2.87553757 =========== =================== =================== =================== * Number of unique alpha determinants 1894 * Number of unique beta determinants 1894 .. >>>>> [ RES MEM : 24.206928 GB ] [ VIRT MEM : 30.979286 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1284.862402 s ] [ CPU TIME: 82004.335335 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 8131 * Number of threads for diagonalization 72 * Memory(Gb) 0.1955277845263481E-01 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.9845898070 0.000002 0.321E-01 -153.8189213278 0.000008 0.276E-01 2 -154.0644393360 0.000006 0.274E-02 -153.8841041892 0.000006 0.331E-02 3 -154.0659869683 0.000002 0.155E-03 -153.8854887455 0.000002 0.213E-03 4 -154.0661695103 0.000000 0.550E-05 -153.8857072053 0.000000 0.154E-04 5 -154.0661780294 0.000000 0.347E-06 -153.8857255596 0.000000 0.222E-05 6 -154.0661785712 0.000000 0.151E-07 -153.8857280565 0.000000 0.137E-06 7 -154.0661785989 0.000000 0.541E-09 -153.8857282620 0.000000 0.663E-08 8 -154.0661785999 0.000000 0.205E-10 -153.8857282724 0.000000 0.362E-09 9 -154.0661786000 0.000000 0.884E-12 -153.8857282730 0.000000 0.217E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 24.217033 GB ] [ VIRT MEM : 30.988400 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1285.022532 s ] [ CPU TIME: 82015.836670 s ] <<<<< .. .. >>>>> [ RES MEM : 24.213383 GB ] [ VIRT MEM : 30.982929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1285.023394 s ] [ CPU TIME: 82015.899158 s ] <<<<< .. * Energy of state 1 -154.0661785999886 * S^2 of state 1 0.1614624494780120E-11 * Energy of state 2 -153.8857282729733 * S^2 of state 2 0.5599938729960060E-10 * Saved determinants 8131 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.042604 0.9591371 # Total weight 1.042604 0.9846345 .. >>>>> [ RES MEM : 24.211239 GB ] [ VIRT MEM : 30.981190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1285.462254 s ] [ CPU TIME: 82033.316270 s ] <<<<< .. * Number of generators 8128 .. >>>>> [ RES MEM : 24.211239 GB ] [ VIRT MEM : 30.981190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1285.462618 s ] [ CPU TIME: 82033.342437 s ] <<<<< .. * Number of selectors 8128 * Number of comb teeth 100 * pt2_n_tasks_max 1 * PT2 Energy denominator -154.0661785999886 * PT2 Energy denominator -153.8857282729733 .. >>>>> [ RES MEM : 24.217197 GB ] [ VIRT MEM : 30.986973 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1285.477610 s ] [ CPU TIME: 82034.389915 s ] <<<<< .. * Number of generators 8125 .. >>>>> [ RES MEM : 24.217197 GB ] [ VIRT MEM : 30.986973 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1285.477910 s ] [ CPU TIME: 82034.411817 s ] <<<<< .. * Number of selectors 8125 * Number of comb teeth 92 * pt2_n_tasks_max 1 * Number of tasks 8125 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2778597204014659 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.4074291134 0.753E-03 1.5445905160 0.0836388602 281.7136 27 -154.4071136773 0.204E-03 1.5436936858 0.0835538171 291.9138 28 -154.4071315061 0.177E-03 1.5436822312 0.0835614999 305.4380 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 24.332554 GB ] [ VIRT MEM : 31.054688 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1594.207535 s ] [ CPU TIME: 104155.396055 s ] <<<<< .. * Number of generators 8114 .. >>>>> [ RES MEM : 24.332554 GB ] [ VIRT MEM : 31.054688 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1594.207847 s ] [ CPU TIME: 104155.418994 s ] <<<<< .. * Number of selectors 8114 * Number of comb teeth 87 * pt2_n_tasks_max 1 * Number of tasks 8114 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2778590276092291 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2557168835 0.337E-03 1.6120692896 0.0951616672 286.0969 28 -154.2554741080 0.214E-03 1.6119613222 0.0950817445 291.0987 29 -154.2555544757 0.200E-03 1.6122824544 0.0951008283 305.2253 ========== ================= =========== =============== =============== ================= n_d = 11498 Using pt2-matching weight in selection # PT2 weight 1.042604 0.9591371 # Total weight 1.042604 0.9846345 .. >>>>> [ RES MEM : 24.341141 GB ] [ VIRT MEM : 31.065254 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1899.487978 s ] [ CPU TIME: 126037.543425 s ] <<<<< .. * Number of generators 8128 .. >>>>> [ RES MEM : 24.341141 GB ] [ VIRT MEM : 31.065254 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1899.488280 s ] [ CPU TIME: 126037.566078 s ] <<<<< .. * Number of selectors 8128 * Number of comb teeth 100 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 0.8719327 1.146878 # Total weight 0.8719327 1.177366 * Correlation ratio 0.5399184379735911 Summary at N_det = 8131 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.06617860 -153.88572827 # Excit. (au) 0.00000000 0.18045033 # Excit. (eV) 0.00000000 4.91030542 # PT2 -0.34095291 0.00017716 -0.36982620 0.00019968 # rPT2 -0.31465949 0.00016350 -0.33770973 0.00018234 # # E+PT2 -154.40713151 0.00017716 -154.25555448 0.00019968 # E+rPT2 -154.38083809 0.00016350 -154.22343800 0.00018234 # Excit. (au) 0.00000000 0.00025054 0.15157703 0.00026694 # Excit. (eV) 0.00000000 0.00681758 4.12462269 0.00726392 # ============ ============================= ============================= N_det = 8131 N_states = 2 N_sop = 1758 * State 1 < S^2 > = 1.614624494780120E-012 E = -154.066178599989 Variance = 1.54368223120623 PT norm = 0.289070060487079 PT2 = -0.340952906092139 rPT2 = -0.314659487378468 E+PT2 = -154.407131506081 +/- 1.771596159479497E-004 E+rPT2 = -154.380838087367 +/- 1.634975181096816E-004 * State 2 < S^2 > = 5.599938729960060E-011 E = -153.885728272973 Variance = 1.61228245439581 PT norm = 0.308384221818838 PT2 = -0.369826202748593 rPT2 = -0.337709727910541 E+PT2 = -154.255554475722 +/- 1.996838927073040E-004 E+rPT2 = -154.223438000884 +/- 1.823429291194482E-004 ----- Variational Energy difference (au | eV) Delta E = 0.180450327015308 4.91030542246727 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.151577030358854 4.12462269480636 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.157400086483221 4.28307618467112 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.230029876357 Vee = 149.274497405950 Vecp = 0.000000000000000E+000 T = 154.050782233802 State 2 --------- Vnn = 98.8385716366158 Ven = -555.133818252948 Vee = 148.456045743533 Vecp = 0.000000000000000E+000 T = 153.953472599826 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3866 -154.42326750 -0.4598 -154.41464497 -0.5062 -154.41450507 -0.5354 -154.41566001 -0.5512 -154.41640391 -0.5647 -154.41819798 -0.5809 -154.42004483 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.3964 -154.27006766 0.15319984 4.16878174 -0.4474 -154.26716183 0.14748314 4.01322212 -0.4968 -154.26319701 0.15130805 4.11730346 -0.5316 -154.26288720 0.15277281 4.15716143 -0.5647 -154.26872617 0.14767774 4.01851745 -0.5875 -154.28052108 0.13767690 3.74638064 -0.5878 -154.28866264 0.13138219 3.57509291 =========== =================== =================== =================== * Number of unique alpha determinants 4021 * Number of unique beta determinants 4021 .. >>>>> [ RES MEM : 24.425449 GB ] [ VIRT MEM : 31.146236 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1899.640290 s ] [ CPU TIME: 126048.257428 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 19631 * Number of threads for diagonalization 72 * Memory(Gb) 0.4451064020395279E-01 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.0661827013 0.000002 0.223E-01 -153.8857296772 0.000001 0.261E-01 2 -154.1339351020 0.000002 0.135E-02 -153.9603738072 0.000003 0.190E-02 3 -154.1350824854 0.000001 0.141E-03 -153.9617299749 0.000001 0.208E-03 4 -154.1352306057 0.000000 0.454E-05 -153.9619267947 0.000000 0.161E-04 5 -154.1352382717 0.000000 0.291E-06 -153.9619456039 0.000000 0.197E-05 6 -154.1352387739 0.000000 0.176E-07 -153.9619484309 0.000000 0.125E-06 7 -154.1352388076 0.000000 0.815E-09 -153.9619486546 0.000000 0.757E-08 8 -154.1352388094 0.000000 0.421E-10 -153.9619486689 0.000000 0.553E-09 9 -154.1352388095 0.000000 0.271E-11 -153.9619486700 0.000000 0.583E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 24.448124 GB ] [ VIRT MEM : 31.172131 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1900.207601 s ] [ CPU TIME: 126088.997173 s ] <<<<< .. .. >>>>> [ RES MEM : 24.439392 GB ] [ VIRT MEM : 31.158939 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1900.209221 s ] [ CPU TIME: 126089.114102 s ] <<<<< .. * Energy of state 1 -154.1352388094559 * S^2 of state 1 0.3116141168167102E-11 * Energy of state 2 -153.9619486699634 * S^2 of state 2 0.4573115929409434E-10 * Saved determinants 19631 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.8719327 1.146878 # Total weight 0.8719327 1.175414 .. >>>>> [ RES MEM : 24.436817 GB ] [ VIRT MEM : 31.150146 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1900.973895 s ] [ CPU TIME: 126119.274582 s ] <<<<< .. * Number of generators 19617 .. >>>>> [ RES MEM : 24.436817 GB ] [ VIRT MEM : 31.150146 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1900.974241 s ] [ CPU TIME: 126119.300085 s ] <<<<< .. * Number of selectors 19617 * Number of comb teeth 100 * pt2_n_tasks_max 2 * PT2 Energy denominator -154.1352388094559 * PT2 Energy denominator -153.9619486699634 .. >>>>> [ RES MEM : 24.446888 GB ] [ VIRT MEM : 31.161385 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1901.007025 s ] [ CPU TIME: 126121.621269 s ] <<<<< .. * Number of generators 19593 .. >>>>> [ RES MEM : 24.446888 GB ] [ VIRT MEM : 31.161385 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1901.007743 s ] [ CPU TIME: 126121.672723 s ] <<<<< .. * Number of selectors 19593 * Number of comb teeth 100 * pt2_n_tasks_max 2 * Number of tasks 19910 * Number of fragmented tasks 317 * Number of threads for PT2 72 * Memory (Gb) 0.5552365895733238 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.4015379886 0.710E-03 1.3179092098 0.0588486018 323.8670 14 -154.4006380177 0.387E-03 1.3124466791 0.0586972692 328.2415 15 -154.4007593421 0.353E-03 1.3127825237 0.0587331292 356.8150 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 25.037159 GB ] [ VIRT MEM : 31.660259 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2270.296813 s ] [ CPU TIME: 152614.356635 s ] <<<<< .. * Number of generators 19594 .. >>>>> [ RES MEM : 25.037159 GB ] [ VIRT MEM : 31.660259 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2270.297117 s ] [ CPU TIME: 152614.380264 s ] <<<<< .. * Number of selectors 19594 * Number of comb teeth 100 * pt2_n_tasks_max 2 * Number of tasks 19947 * Number of fragmented tasks 353 * Number of threads for PT2 72 * Memory (Gb) 0.5552366390079260 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2472672998 0.175E-02 1.3674811517 0.0657181606 312.1082 12 -154.2474494417 0.446E-03 1.3700076578 0.0656982507 356.1265 18 -154.2476290254 0.288E-03 1.3701884590 0.0657713004 375.3526 19 -154.2475143595 0.296E-03 1.3695123466 0.0657542794 404.8375 ========== ================= =========== =============== =============== ================= n_d = 27762 Using pt2-matching weight in selection # PT2 weight 0.8719327 1.146878 # Total weight 0.8719327 1.175414 .. >>>>> [ RES MEM : 24.897575 GB ] [ VIRT MEM : 31.523327 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2675.261809 s ] [ CPU TIME: 181664.474254 s ] <<<<< .. * Number of generators 19617 .. >>>>> [ RES MEM : 24.897575 GB ] [ VIRT MEM : 31.523327 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2675.262135 s ] [ CPU TIME: 181664.498507 s ] <<<<< .. * Number of selectors 19617 * Number of comb teeth 100 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 0.7227071 1.383687 # Total weight 0.7227071 1.418115 * Correlation ratio 0.6361513000968793 Summary at N_det = 19631 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.13523881 -153.96194867 # Excit. (au) 0.00000000 0.17329014 # Excit. (eV) 0.00000000 4.71546672 # PT2 -0.26541835 0.00030552 -0.28556569 0.00029561 # rPT2 -0.25069952 0.00028858 -0.26794703 0.00027738 # # E+PT2 -154.40065716 0.00030552 -154.24751436 0.00029561 # E+rPT2 -154.38593833 0.00028858 -154.22989570 0.00027738 # Excit. (au) 0.00000000 0.00043207 0.15314280 0.00042512 # Excit. (eV) 0.00000000 0.01175715 4.16722956 0.01156817 # ============ ============================= ============================= N_det = 19631 N_states = 2 N_sop = 4083 * State 1 < S^2 > = 3.116141168167102E-012 E = -154.135238809456 Variance = 1.31228388237424 PT norm = 0.242303653497826 PT2 = -0.265418353088421 rPT2 = -0.250699518491356 E+PT2 = -154.400657162544 +/- 3.055175811286951E-004 E+rPT2 = -154.385938327947 +/- 2.885750348021026E-004 * State 2 < S^2 > = 4.573115929409434E-011 E = -153.961948669963 Variance = 1.36951234658672 PT norm = 0.256425972518446 PT2 = -0.285565689504497 rPT2 = -0.267947025903645 E+PT2 = -154.247514359468 +/- 2.956142967160934E-004 E+rPT2 = -154.229895695867 +/- 2.773756600700707E-004 ----- Variational Energy difference (au | eV) Delta E = 0.173290139492508 4.71546671975822 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.153142803076432 4.16722955727450 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.156042632080215 4.24613795448842 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.228078281394 Vee = 149.174525573992 Vecp = 0.000000000000000E+000 T = 154.079742261330 State 2 --------- Vnn = 98.8385716366158 Ven = -555.140043238056 Vee = 148.357733544548 Vecp = 0.000000000000000E+000 T = 153.981789386929 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3147 -154.40592939 -0.3866 -154.41403100 -0.4598 -154.41243332 -0.5062 -154.41279513 -0.5354 -154.41371546 -0.5512 -154.41433842 -0.5647 -154.41559230 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.3377 -154.25469864 0.15123076 4.11520008 -0.3964 -154.26053915 0.15349185 4.17672756 -0.4474 -154.26186145 0.15057187 4.09727091 -0.4968 -154.26099580 0.15179934 4.13067194 -0.5316 -154.26118479 0.15253067 4.15057243 -0.5647 -154.26492397 0.14941445 4.06577579 -0.5875 -154.27268061 0.14291169 3.88882668 =========== =================== =================== =================== * Number of unique alpha determinants 9003 * Number of unique beta determinants 9003 .. >>>>> [ RES MEM : 24.905659 GB ] [ VIRT MEM : 31.521835 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2675.685745 s ] [ CPU TIME: 181694.431020 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 47394 * Number of threads for diagonalization 72 * Memory(Gb) 0.1040652841329575 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1352405786 0.000001 0.143E-01 -153.9619507394 0.000001 0.192E-01 2 -154.1860776230 0.000001 0.535E-03 -154.0279095229 0.000002 0.868E-03 3 -154.1869691388 0.000000 0.945E-04 -154.0291887020 0.000000 0.166E-03 4 -154.1870524587 0.000000 0.543E-05 -154.0293296119 0.000000 0.104E-04 5 -154.1870608098 0.000000 0.395E-06 -154.0293430680 0.000000 0.173E-05 6 -154.1870616298 0.000000 0.317E-07 -154.0293453909 0.000000 0.134E-06 7 -154.1870617180 0.000000 0.420E-08 -154.0293456806 0.000000 0.150E-07 8 -154.1870617295 0.000000 0.498E-09 -154.0293457119 0.000000 0.145E-08 9 -154.1870617307 0.000000 0.485E-10 -154.0293457151 0.000000 0.198E-09 10 -154.1870617308 0.000000 0.463E-11 -154.0293457155 0.000000 0.214E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 24.955379 GB ] [ VIRT MEM : 31.579422 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2678.600957 s ] [ CPU TIME: 181903.362502 s ] <<<<< .. .. >>>>> [ RES MEM : 24.932152 GB ] [ VIRT MEM : 31.547188 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2678.604556 s ] [ CPU TIME: 181903.621771 s ] <<<<< .. * Energy of state 1 -154.1870617308034 * S^2 of state 1 0.2280383670018660E-11 * Energy of state 2 -154.0293457155324 * S^2 of state 2 0.1742916573991626E-11 * Saved determinants 47394 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.7227071 1.383687 # Total weight 0.7227071 1.420929 .. >>>>> [ RES MEM : 24.916218 GB ] [ VIRT MEM : 31.525700 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2680.020743 s ] [ CPU TIME: 181954.515108 s ] <<<<< .. * Number of generators 47346 .. >>>>> [ RES MEM : 24.916218 GB ] [ VIRT MEM : 31.525700 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2680.021146 s ] [ CPU TIME: 181954.545027 s ] <<<<< .. * Number of selectors 47346 * Number of comb teeth 100 * pt2_n_tasks_max 5 * PT2 Energy denominator -154.1870617308034 * PT2 Energy denominator -154.0293457155324 .. >>>>> [ RES MEM : 24.944683 GB ] [ VIRT MEM : 31.552784 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2680.068381 s ] [ CPU TIME: 181957.935109 s ] <<<<< .. * Number of generators 47256 .. >>>>> [ RES MEM : 24.944683 GB ] [ VIRT MEM : 31.552784 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2680.068772 s ] [ CPU TIME: 181957.964662 s ] <<<<< .. * Number of selectors 47256 * Number of comb teeth 100 * pt2_n_tasks_max 5 * Number of tasks 52443 * Number of fragmented tasks 4140 * Number of threads for PT2 72 * Memory (Gb) 1.224893022775650 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3984740962 0.192E-02 1.1268463480 0.0430364344 321.6586 6 -154.3982161423 0.803E-03 1.1243659214 0.0429952679 338.5915 7 -154.3981248989 0.619E-03 1.1241336176 0.0429623941 402.6455 9 -154.3987387437 0.670E-03 1.1265223379 0.0431157368 418.1407 11 -154.3987717863 0.553E-03 1.1265999635 0.0431296016 426.5735 12 -154.3988310371 0.495E-03 1.1271348986 0.0431372076 432.0698 13 -154.3986645433 0.485E-03 1.1258122624 0.0431195990 542.5495 19 -154.3987642252 0.495E-03 1.1254117124 0.0431653392 555.4355 20 -154.3987685937 0.461E-03 1.1252974427 0.0431708603 660.3095 27 -154.3983964154 0.340E-03 1.1229549735 0.0431080166 680.0615 28 -154.3984208449 0.329E-03 1.1232159072 0.0431078731 690.8325 29 -154.3983536433 0.316E-03 1.1228234027 0.0430972437 701.5539 30 -154.3983206405 0.307E-03 1.1226352011 0.0430904515 717.8622 31 -154.3984402618 0.311E-03 1.1232979229 0.0431138403 752.6514 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 25.788467 GB ] [ VIRT MEM : 32.155769 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3433.003081 s ] [ CPU TIME: 235983.027625 s ] <<<<< .. * Number of generators 47287 .. >>>>> [ RES MEM : 25.788467 GB ] [ VIRT MEM : 32.155769 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3433.003506 s ] [ CPU TIME: 235983.058351 s ] <<<<< .. * Number of selectors 47287 * Number of comb teeth 100 * pt2_n_tasks_max 5 * Number of tasks 53148 * Number of fragmented tasks 4634 * Number of threads for PT2 72 * Memory (Gb) 1.224894555248320 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2422857246 0.526E-03 1.1105380054 0.0446707349 331.1911 6 -154.2435802195 0.714E-03 1.1176233044 0.0449304559 365.4323 7 -154.2437182654 0.615E-03 1.1190597045 0.0449362712 418.9302 9 -154.2435942432 0.565E-03 1.1186238678 0.0448969953 426.1475 10 -154.2435973318 0.459E-03 1.1189896010 0.0448820596 432.7506 11 -154.2436834185 0.443E-03 1.1189544341 0.0449157482 438.8338 12 -154.2438276766 0.446E-03 1.1197878694 0.0449424840 545.5535 17 -154.2440223712 0.390E-03 1.1208204498 0.0449810803 548.1124 18 -154.2440286248 0.380E-03 1.1205686026 0.0449923028 554.7283 19 -154.2440109207 0.360E-03 1.1205746422 0.0449905736 595.4869 ========== ================= =========== =============== =============== ================= n_d = 67025 Using pt2-matching weight in selection # PT2 weight 0.7227071 1.383687 # Total weight 0.7227071 1.420929 .. >>>>> [ RES MEM : 26.200146 GB ] [ VIRT MEM : 32.572880 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4038.204463 s ] [ CPU TIME: 279395.798632 s ] <<<<< .. * Number of generators 47346 .. >>>>> [ RES MEM : 26.200146 GB ] [ VIRT MEM : 32.572880 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4038.204863 s ] [ CPU TIME: 279395.828054 s ] <<<<< .. * Number of selectors 47346 * Number of comb teeth 100 * pt2_n_tasks_max 5 Using pt2-matching weight in selection # PT2 weight 0.7396231 1.352040 # Total weight 0.7396231 1.388430 * Correlation ratio 0.7074974301217354 Summary at N_det = 47394 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.18706173 -154.02934572 # Excit. (au) 0.00000000 0.15771602 # Excit. (eV) 0.00000000 4.29167305 # PT2 -0.21137853 0.00031109 -0.21466521 0.00035990 # rPT2 -0.20264186 0.00029824 -0.20542310 0.00034440 # # E+PT2 -154.39844026 0.00031109 -154.24401092 0.00035990 # E+rPT2 -154.38970359 0.00029824 -154.23476882 0.00034440 # Excit. (au) 0.00000000 0.00043995 0.15442934 0.00047572 # Excit. (eV) 0.00000000 0.01197174 4.20223805 0.01294487 # ============ ============================= ============================= N_det = 47394 N_states = 2 N_sop = 9370 * State 1 < S^2 > = 2.280383670018660E-012 E = -154.187061730803 Variance = 1.12329792293521 PT norm = 0.207638725483588 PT2 = -0.211378530995579 rPT2 = -0.202641862110317 E+PT2 = -154.398440261799 +/- 3.110937630165374E-004 E+rPT2 = -154.389703592914 +/- 2.982356776331988E-004 * State 2 < S^2 > = 1.742916573991626E-012 E = -154.029345715532 Variance = 1.12057464222896 PT norm = 0.212109814906630 PT2 = -0.214665205184517 rPT2 = -0.205423101999053 E+PT2 = -154.244010920717 +/- 3.598966077918674E-004 E+rPT2 = -154.234768817531 +/- 3.444017744188866E-004 ----- Variational Energy difference (au | eV) Delta E = 0.157716015270978 4.29167304822517 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.154429341082041 4.20223805323926 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.154934775382230 4.21599162645783 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.201254300089 Vee = 149.073865683012 Vecp = 0.000000000000000E+000 T = 154.101755249658 State 2 --------- Vnn = 98.8385716366158 Ven = -555.171211562466 Vee = 148.286833304196 Vecp = 0.000000000000000E+000 T = 154.016460906122 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2507 -154.40558036 -0.3147 -154.40576239 -0.3866 -154.41069746 -0.4598 -154.41059943 -0.5062 -154.41115757 -0.5354 -154.41197086 -0.5512 -154.41253056 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.2679 -154.25077952 0.15480084 4.21234718 -0.3377 -154.25256071 0.15320168 4.16883171 -0.3964 -154.25620243 0.15449503 4.20402561 -0.4474 -154.25786855 0.15273087 4.15602033 -0.4968 -154.25805757 0.15310000 4.16606470 -0.5316 -154.25855830 0.15341255 4.17456984 -0.5647 -154.26124870 0.15128186 4.11659069 =========== =================== =================== =================== * Number of unique beta determinants 20418 * Number of unique alpha determinants 20418 .. >>>>> [ RES MEM : 26.253967 GB ] [ VIRT MEM : 32.642067 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4040.103707 s ] [ CPU TIME: 279530.885510 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 114409 * Number of threads for diagonalization 72 * Memory(Gb) 0.2450329326093197 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1870597904 0.000002 0.937E-02 -154.0293279055 0.000010 0.112E-01 2 -154.2248450712 0.000001 0.365E-03 -154.0738615148 0.000002 0.559E-03 3 -154.2256481962 0.000000 0.510E-04 -154.0750031857 0.000001 0.874E-04 4 -154.2257145864 0.000000 0.579E-05 -154.0751338648 0.000000 0.176E-04 5 -154.2257234598 0.000000 0.573E-06 -154.0751650703 0.000000 0.272E-05 6 -154.2257244783 0.000000 0.447E-07 -154.0751700775 0.000000 0.265E-06 7 -154.2257245795 0.000000 0.357E-08 -154.0751706304 0.000000 0.318E-07 8 -154.2257245886 0.000000 0.381E-09 -154.0751706959 0.000000 0.446E-08 9 -154.2257245895 0.000000 0.369E-10 -154.0751707055 0.000000 0.713E-09 10 -154.2257245896 0.000000 0.402E-11 -154.0751707072 0.000000 0.125E-09 11 -154.2257245896 0.000000 0.393E-12 -154.0751707075 -0.000000 0.197E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 26.430542 GB ] [ VIRT MEM : 32.836311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4055.752317 s ] [ CPU TIME: 280652.476150 s ] <<<<< .. .. >>>>> [ RES MEM : 26.369263 GB ] [ VIRT MEM : 32.759155 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4055.760823 s ] [ CPU TIME: 280653.088857 s ] <<<<< .. * Energy of state 1 -154.2257245896493 * S^2 of state 1 0.2070206229825825E-11 * Energy of state 2 -154.0751707074528 * S^2 of state 2 -0.4761159661564267E-11 * Saved determinants 114409 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.7396231 1.352040 # Total weight 0.7396231 1.396436 .. >>>>> [ RES MEM : 26.323353 GB ] [ VIRT MEM : 32.710091 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4058.950368 s ] [ CPU TIME: 280736.566679 s ] <<<<< .. * Number of generators 114174 .. >>>>> [ RES MEM : 26.323353 GB ] [ VIRT MEM : 32.710091 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4058.950980 s ] [ CPU TIME: 280736.611656 s ] <<<<< .. * Number of selectors 114174 * Number of comb teeth 100 * pt2_n_tasks_max 12 * PT2 Energy denominator -154.2257245896493 * PT2 Energy denominator -154.0751707074528 .. >>>>> [ RES MEM : 26.381500 GB ] [ VIRT MEM : 32.763062 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4059.083600 s ] [ CPU TIME: 280746.002623 s ] <<<<< .. * Number of generators 113801 .. >>>>> [ RES MEM : 26.381500 GB ] [ VIRT MEM : 32.763062 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4059.084148 s ] [ CPU TIME: 280746.042370 s ] <<<<< .. * Number of selectors 113801 * Number of comb teeth 100 * pt2_n_tasks_max 12 * Number of tasks 128391 * Number of fragmented tasks 5585 * Number of threads for PT2 72 * Memory (Gb) 2.841304999850690 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3955321060 0.158E-03 0.9482972690 0.0328885503 446.1616 4 -154.3960878827 0.738E-03 0.9528998524 0.0329281740 594.7077 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 28.275730 GB ] [ VIRT MEM : 34.092525 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4654.414952 s ] [ CPU TIME: 323447.880117 s ] <<<<< .. * Number of generators 113990 .. >>>>> [ RES MEM : 28.275730 GB ] [ VIRT MEM : 34.092525 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4654.415523 s ] [ CPU TIME: 323447.920991 s ] <<<<< .. * Number of selectors 113990 * Number of comb teeth 100 * pt2_n_tasks_max 12 * Number of tasks 131578 * Number of fragmented tasks 6733 * Number of threads for PT2 72 * Memory (Gb) 2.841314342990517 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2405091158 0.560E-03 0.9158923392 0.0326492195 490.3771 5 -154.2414028323 0.655E-03 0.9204970301 0.0328138694 562.3560 7 -154.2416150100 0.557E-03 0.9214545016 0.0328566077 622.1903 8 -154.2413182059 0.567E-03 0.9200298849 0.0327867733 887.9968 15 -154.2416010953 0.379E-03 0.9216921205 0.0328305066 973.3690 18 -154.2419168668 0.383E-03 0.9236315429 0.0328867731 1029.8319 19 -154.2419851322 0.352E-03 0.9240614664 0.0328939828 1075.2594 20 -154.2420203313 0.336E-03 0.9243752029 0.0328958654 1118.3619 25 -154.2422121334 0.324E-03 0.9253843247 0.0329328840 1123.9979 26 -154.2421933396 0.311E-03 0.9252542160 0.0329315723 1140.3721 27 -154.2421711816 0.300E-03 0.9250415605 0.0329319790 1150.5516 28 -154.2420488360 0.296E-03 0.9241452013 0.0329195838 1206.2862 ========== ================= =========== =============== =============== ================= n_d = 161798 Using pt2-matching weight in selection # PT2 weight 0.7396231 1.352040 # Total weight 0.7396231 1.396436 .. >>>>> [ RES MEM : 29.365993 GB ] [ VIRT MEM : 35.156891 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5861.430146 s ] [ CPU TIME: 410043.308271 s ] <<<<< .. * Number of generators 114174 .. >>>>> [ RES MEM : 29.365993 GB ] [ VIRT MEM : 35.156891 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5861.430737 s ] [ CPU TIME: 410043.350529 s ] <<<<< .. * Number of selectors 114174 * Number of comb teeth 100 * pt2_n_tasks_max 12 Using pt2-matching weight in selection # PT2 weight 0.8925284 1.120413 # Total weight 0.8925284 1.157203 * Correlation ratio 0.7617788143109611 Summary at N_det = 114409 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.22572459 -154.07517071 # Excit. (au) 0.00000000 0.15055388 # Excit. (eV) 0.00000000 4.09678140 # PT2 -0.17083013 0.00062242 -0.16687813 0.00029612 # rPT2 -0.16536713 0.00060252 -0.16155965 0.00028668 # # E+PT2 -154.39655472 0.00062242 -154.24204884 0.00029612 # E+rPT2 -154.39109172 0.00060252 -154.23673036 0.00028668 # Excit. (au) 0.00000000 0.00088024 0.15450588 0.00068927 # Excit. (eV) 0.00000000 0.02395251 4.20432090 0.01875602 # ============ ============================= ============================= N_det = 114409 N_states = 2 N_sop = 20702 * State 1 < S^2 > = 2.070206229825825E-012 E = -154.225724589649 Variance = 0.954524259896487 PT norm = 0.181757005157594 PT2 = -0.170830130421719 rPT2 = -0.165367126695350 E+PT2 = -154.396554720071 +/- 6.224224499499382E-004 E+rPT2 = -154.391091716345 +/- 6.025179041004533E-004 * State 2 < S^2 > = -4.761159661564267E-012 E = -154.075170707453 Variance = 0.924145201333743 PT norm = 0.181437547973293 PT2 = -0.166878128498787 rPT2 = -0.161559651993922 E+PT2 = -154.242048835952 +/- 2.961159209958141E-004 E+rPT2 = -154.236730359447 +/- 2.866785814073359E-004 ----- Variational Energy difference (au | eV) Delta E = 0.150553882196505 4.09678140433785 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.154505884119437 4.20432089618996 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.154361356897937 4.20038810864026 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.200889392621 Vee = 149.010102852260 Vecp = 0.000000000000000E+000 T = 154.126490314096 State 2 --------- Vnn = 98.8385716366158 Ven = -555.223795171401 Vee = 148.237978935785 Vecp = 0.000000000000000E+000 T = 154.072073891547 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2026 -154.39725004 -0.2507 -154.40154099 -0.3147 -154.40336248 -0.3866 -154.40748468 -0.4598 -154.40819340 -0.5062 -154.40896465 -0.5354 -154.40978244 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.2054 -154.24395519 0.15329485 4.17136702 -0.2679 -154.24759212 0.15394886 4.18916361 -0.3377 -154.24985089 0.15351158 4.17726463 -0.3964 -154.25282865 0.15465603 4.20840662 -0.4474 -154.25452032 0.15367309 4.18165937 -0.4968 -154.25512860 0.15383605 4.18609388 -0.5316 -154.25578942 0.15399302 4.19036525 =========== =================== =================== =================== * Number of unique beta determinants 45805 * Number of unique alpha determinants 45805 .. >>>>> [ RES MEM : 29.473206 GB ] [ VIRT MEM : 35.328438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5868.605036 s ] [ CPU TIME: 410557.197600 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 276068 * Number of threads for diagonalization 72 * Memory(Gb) 0.5752787217497826 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.2256172090 0.000048 0.691E-02 -154.0750585235 0.000068 0.653E-02 2 -154.2561977307 0.000003 0.309E-03 -154.1024351397 0.000004 0.518E-03 3 -154.2570007218 0.000001 0.323E-04 -154.1033344870 0.000001 0.112E-03 4 -154.2570746209 0.000000 0.477E-05 -154.1035105846 0.000001 0.337E-04 5 -154.2570849324 0.000000 0.589E-06 -154.1035777083 0.000001 0.540E-05 6 -154.2570861965 0.000000 0.623E-07 -154.1035895109 0.000000 0.792E-06 7 -154.2570863504 0.000000 0.824E-08 -154.1035912676 0.000000 0.113E-06 8 -154.2570863724 0.000000 0.120E-08 -154.1035915479 0.000000 0.174E-07 9 -154.2570863763 0.000000 0.204E-09 -154.1035915999 0.000000 0.295E-08 10 -154.2570863769 0.000000 0.300E-10 -154.1035916082 0.000000 0.416E-09 11 -154.2570863770 0.000000 0.466E-11 -154.1035916093 0.000000 0.691E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 29.844604 GB ] [ VIRT MEM : 35.737415 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5942.154541 s ] [ CPU TIME: 415776.365718 s ] <<<<< .. .. >>>>> [ RES MEM : 29.696598 GB ] [ VIRT MEM : 35.551861 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5942.182146 s ] [ CPU TIME: 415778.349244 s ] <<<<< .. * Energy of state 1 -154.2570863769616 * S^2 of state 1 0.2253997313266641E-11 * Energy of state 2 -154.1035916093327 * S^2 of state 2 0.7931058266535721E-11 * Saved determinants 276068 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.8925284 1.120413 # Total weight 0.8925284 1.167232 .. >>>>> [ RES MEM : 29.533230 GB ] [ VIRT MEM : 35.384686 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5949.136608 s ] [ CPU TIME: 415903.811825 s ] <<<<< .. * Number of generators 275202 .. >>>>> [ RES MEM : 29.533230 GB ] [ VIRT MEM : 35.384686 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5949.137548 s ] [ CPU TIME: 415903.879159 s ] <<<<< .. * Number of selectors 275202 * Number of comb teeth 100 * pt2_n_tasks_max 28 * PT2 Energy denominator -154.2570863769616 * PT2 Energy denominator -154.1035916093327 .. >>>>> [ RES MEM : 29.732574 GB ] [ VIRT MEM : 35.586155 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5949.439509 s ] [ CPU TIME: 415925.549588 s ] <<<<< .. * Number of generators 273632 .. >>>>> [ RES MEM : 29.732574 GB ] [ VIRT MEM : 35.586155 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5949.440410 s ] [ CPU TIME: 415925.615259 s ] <<<<< .. * Number of selectors 273632 * Number of comb teeth 100 * pt2_n_tasks_max 28 * Number of tasks 310684 * Number of fragmented tasks 6963 * Number of threads for PT2 72 * Memory (Gb) 6.740476908683777 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3943381930 0.613E-03 0.8017951715 0.0253569504 838.7497 6 -154.3944047717 0.455E-03 0.8020738368 0.0253836243 904.7957 7 -154.3947864572 0.487E-03 0.8032620480 0.0254786736 983.0438 8 -154.3949883560 0.468E-03 0.8060098803 0.0254705009 1123.6398 11 -154.3950825726 0.402E-03 0.8053836946 0.0255335745 1179.9877 12 -154.3953181050 0.439E-03 0.8068414193 0.0255723619 1417.1958 19 -154.3944446114 0.478E-03 0.8024357347 0.0254023677 1503.5617 20 -154.3945492227 0.466E-03 0.8034690898 0.0254071568 1619.9927 21 -154.3946079987 0.447E-03 0.8037968334 0.0254168296 1669.7857 26 -154.3947345966 0.396E-03 0.8038559827 0.0254522269 1685.1387 27 -154.3946604169 0.389E-03 0.8034241198 0.0254383573 1781.0407 28 -154.3946299713 0.376E-03 0.8029338441 0.0254417694 1784.7341 30 -154.3943702568 0.350E-03 0.8014489909 0.0253956074 2001.7449 32 -154.3943908059 0.334E-03 0.8016022338 0.0253983938 2081.0645 39 -154.3946162847 0.341E-03 0.8031881791 0.0254335925 2117.3604 41 -154.3946467771 0.322E-03 0.8034863308 0.0254374641 2159.5367 43 -154.3946371750 0.314E-03 0.8031526586 0.0254437552 2207.6214 44 -154.3946241469 0.305E-03 0.8030230804 0.0254443745 2222.4734 45 -154.3946667299 0.301E-03 0.8033061651 0.0254518770 2355.7597 49 -154.3945417514 0.286E-03 0.8025543010 0.0254316508 2392.4748 51 -154.3945126434 0.282E-03 0.8022382209 0.0254292535 2394.6538 52 -154.3945587159 0.270E-03 0.8026348427 0.0254335384 2459.1136 53 -154.3945751609 0.266E-03 0.8027752810 0.0254346595 2460.2468 54 -154.3945591921 0.254E-03 0.8027158177 0.0254303002 2469.1122 60 -154.3944955074 0.232E-03 0.8023260554 0.0254201394 2508.5697 61 -154.3945537741 0.236E-03 0.8027242573 0.0254289581 2515.5366 62 -154.3945631702 0.236E-03 0.8026767602 0.0254344145 2577.9432 63 -154.3945829074 0.233E-03 0.8027730178 0.0254385533 2583.4367 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 35.215939 GB ] [ VIRT MEM : 39.742977 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8534.379621 s ] [ CPU TIME: 601366.218236 s ] <<<<< .. * Number of generators 274434 .. >>>>> [ RES MEM : 35.215939 GB ] [ VIRT MEM : 39.742977 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8534.390526 s ] [ CPU TIME: 601366.991225 s ] <<<<< .. * Number of selectors 274434 * Number of comb teeth 100 * pt2_n_tasks_max 28 * Number of tasks 319391 * Number of fragmented tasks 8439 * Number of threads for PT2 72 * Memory (Gb) 6.740516555234790 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2419978831 0.355E-02 0.7981369727 0.0260856098 917.9226 4 -154.2420752440 0.234E-02 0.7977796748 0.0261333765 1155.8126 7 -154.2421760583 0.118E-02 0.7952653735 0.0262467480 1335.0376 12 -154.2418401485 0.611E-03 0.7942633017 0.0261669695 1402.8777 15 -154.2413595058 0.623E-03 0.7922087335 0.0260518364 1453.2506 18 -154.2410215026 0.545E-03 0.7909721042 0.0259718388 1505.9536 19 -154.2410685823 0.517E-03 0.7915884770 0.0259699932 1796.4537 20 -154.2410809130 0.505E-03 0.7913440824 0.0259797893 2342.4936 34 -154.2412201477 0.396E-03 0.7918297851 0.0260236206 2388.9706 37 -154.2411940203 0.385E-03 0.7915671347 0.0260203977 2399.3216 40 -154.2409961660 0.390E-03 0.7905430707 0.0259810451 2404.8029 41 -154.2410891167 0.382E-03 0.7910518989 0.0259985123 2774.9066 50 -154.2409292197 0.320E-03 0.7896502961 0.0259865877 2785.3451 52 -154.2409027913 0.308E-03 0.7895507186 0.0259785944 2827.2159 53 -154.2408303780 0.315E-03 0.7892109932 0.0259632691 2862.2826 54 -154.2407770219 0.314E-03 0.7890038895 0.0259500106 2866.2411 55 -154.2408500584 0.311E-03 0.7894942387 0.0259622030 2967.3066 58 -154.2409940003 0.316E-03 0.7902216473 0.0259915322 3093.4186 59 -154.2410152869 0.311E-03 0.7903493552 0.0259953747 3101.4046 68 -154.2410894672 0.256E-03 0.7904251003 0.0260191806 3112.3276 69 -154.2411046300 0.252E-03 0.7904785997 0.0260230379 3113.5506 71 -154.2411926416 0.244E-03 0.7909906483 0.0260405288 3155.7813 74 -154.2412470724 0.246E-03 0.7912555551 0.0260508112 3232.8646 77 -154.2412162679 0.248E-03 0.7910448590 0.0260465099 3373.6008 ========== ================= =========== =============== =============== ================= n_d = 390419 Using pt2-matching weight in selection # PT2 weight 0.8925284 1.120413 # Total weight 0.8925284 1.167232 .. >>>>> [ RES MEM : 36.182545 GB ] [ VIRT MEM : 40.588001 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11909.796738 s ] [ CPU TIME: 843540.664806 s ] <<<<< .. * Number of generators 275202 .. >>>>> [ RES MEM : 36.182545 GB ] [ VIRT MEM : 40.588001 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11909.797681 s ] [ CPU TIME: 843540.732265 s ] <<<<< .. * Number of selectors 275202 * Number of comb teeth 100 * pt2_n_tasks_max 28 Using pt2-matching weight in selection # PT2 weight 1.018786 0.9815605 # Total weight 1.018786 1.022577 * Correlation ratio 0.8068666480361271 Summary at N_det = 276068 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.25708638 -154.10359161 # Excit. (au) 0.00000000 0.15349477 # Excit. (eV) 0.00000000 4.17680700 # PT2 -0.13749464 0.00021871 -0.13762466 0.00024753 # rPT2 -0.13408336 0.00021328 -0.13413101 0.00024125 # # E+PT2 -154.39458101 0.00021871 -154.24121627 0.00024753 # E+rPT2 -154.39116974 0.00021328 -154.23772262 0.00024125 # Excit. (au) 0.00000000 0.00030930 0.15336475 0.00033031 # Excit. (eV) 0.00000000 0.00841654 4.17326896 0.00898831 # ============ ============================= ============================= N_det = 276068 N_states = 2 N_sop = 44155 * State 1 < S^2 > = 2.253997313266641E-012 E = -154.257086376962 Variance = 0.802662080445587 PT norm = 0.159503814877686 PT2 = -0.137494637859242 rPT2 = -0.134083360473791 E+PT2 = -154.394581014821 +/- 2.187096389965995E-004 E+rPT2 = -154.391169737435 +/- 2.132833965110334E-004 * State 2 < S^2 > = 7.931058266535721E-012 E = -154.103591609333 Variance = 0.791044858952841 PT norm = 0.161389311474241 PT2 = -0.137624658540989 rPT2 = -0.134131013768584 E+PT2 = -154.241216267874 +/- 2.475347311429370E-004 E+rPT2 = -154.237722623101 +/- 2.412509849842610E-004 ----- Variational Energy difference (au | eV) Delta E = 0.153494767628899 4.17680700431538 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.153364746947153 4.17326895997281 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.153447114334114 4.17551029160970 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.201711749516 Vee = 148.949413432236 Vecp = 0.000000000000000E+000 T = 154.156640303703 State 2 --------- Vnn = 98.8385716366158 Ven = -555.281626012270 Vee = 148.218902077912 Vecp = 0.000000000000000E+000 T = 154.120560688410 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1654 -154.39150414 -0.2026 -154.39431798 -0.2507 -154.39809290 -0.3147 -154.40054427 -0.3866 -154.40431168 -0.4598 -154.40552179 -0.5062 -154.40647571 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1616 -154.24257497 0.14892917 4.05257062 -0.2054 -154.24337907 0.15093892 4.10725871 -0.2679 -154.24607751 0.15201539 4.13655096 -0.3377 -154.24817000 0.15237427 4.14631675 -0.3964 -154.25069738 0.15361431 4.18005980 -0.4474 -154.25227417 0.15324762 4.17008181 -0.4968 -154.25300510 0.15347060 4.17614947 =========== =================== =================== =================== * Number of unique beta determinants 100021 * Number of unique alpha determinants 100021 .. >>>>> [ RES MEM : 36.305210 GB ] [ VIRT MEM : 40.899948 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11940.554814 s ] [ CPU TIME: 845713.270330 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 665657 * Number of threads for diagonalization 72 * Memory(Gb) 1.339366622269154 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.2568496982 0.000105 0.467E-02 -154.1034529170 0.000073 0.430E-02 2 -154.2780845728 0.000005 0.250E-03 -154.1216828349 0.000003 0.424E-03 3 -154.2787785489 0.000001 0.380E-04 -154.1223053828 0.000001 0.103E-03 4 -154.2788531608 0.000000 0.801E-05 -154.1224507082 0.000000 0.228E-04 5 -154.2788675975 0.000000 0.808E-06 -154.1225033090 0.000001 0.487E-05 6 -154.2788697035 0.000000 0.866E-07 -154.1225155296 0.000001 0.992E-06 7 -154.2788699621 0.000000 0.127E-07 -154.1225177712 0.000000 0.157E-06 8 -154.2788700019 0.000000 0.219E-08 -154.1225181623 0.000000 0.335E-07 9 -154.2788700089 0.000000 0.461E-09 -154.1225182459 0.000000 0.740E-08 10 -154.2788700102 0.000000 0.952E-10 -154.1225182660 0.000000 0.177E-08 11 -154.2788700105 0.000000 0.156E-10 -154.1225182710 0.000000 0.337E-09 12 -154.2788700105 0.000000 0.246E-11 -154.1225182720 0.000000 0.591E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 37.042660 GB ] [ VIRT MEM : 41.695232 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12299.059405 s ] [ CPU TIME: 870918.757281 s ] <<<<< .. .. >>>>> [ RES MEM : 36.358212 GB ] [ VIRT MEM : 40.950592 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12299.150242 s ] [ CPU TIME: 870924.400103 s ] <<<<< .. * Energy of state 1 -154.2788700105050 * S^2 of state 1 0.1594772844423620E-11 * Energy of state 2 -154.1225182720007 * S^2 of state 2 0.8786881584553573E-10 * Saved determinants 665657 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.018786 0.9815605 # Total weight 1.018786 1.031450 .. >>>>> [ RES MEM : 36.254250 GB ] [ VIRT MEM : 40.840710 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12315.481798 s ] [ CPU TIME: 871167.932745 s ] <<<<< .. * Number of generators 663055 .. >>>>> [ RES MEM : 36.254250 GB ] [ VIRT MEM : 40.840710 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12315.483704 s ] [ CPU TIME: 871168.070244 s ] <<<<< .. * Number of selectors 663055 * Number of comb teeth 100 * pt2_n_tasks_max 67 * PT2 Energy denominator -154.2788700105050 * PT2 Energy denominator -154.1225182720007 .. >>>>> [ RES MEM : 36.716801 GB ] [ VIRT MEM : 41.301243 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12316.188201 s ] [ CPU TIME: 871207.373567 s ] <<<<< .. * Number of generators 658293 .. >>>>> [ RES MEM : 36.716801 GB ] [ VIRT MEM : 41.301243 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12316.190002 s ] [ CPU TIME: 871207.503540 s ] <<<<< .. * Number of selectors 658293 * Number of comb teeth 100 * pt2_n_tasks_max 66 * Number of tasks 738752 * Number of fragmented tasks 8039 * Number of threads for PT2 72 * Memory (Gb) 16.13721171062440 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3941298622 0.817E-03 0.6912889166 0.0207070591 1385.5626 4 -154.3943346845 0.621E-03 0.6951921220 0.0206851967 1473.3601 5 -154.3942156260 0.543E-03 0.6952282709 0.0206485310 1529.9486 6 -154.3933735017 0.990E-03 0.6897182155 0.0205219994 1748.6956 8 -154.3927416778 0.940E-03 0.6869963635 0.0203726564 1862.7390 9 -154.3925072738 0.865E-03 0.6852548556 0.0203454377 2387.3070 15 -154.3926030641 0.747E-03 0.6853483237 0.0203675637 2405.6856 18 -154.3927032644 0.628E-03 0.6856415590 0.0203989694 2620.2698 19 -154.3926133880 0.600E-03 0.6850482173 0.0203830824 2782.3107 27 -154.3926672507 0.424E-03 0.6844949848 0.0204106569 3161.6606 28 -154.3927921065 0.428E-03 0.6852065759 0.0204333175 3186.7307 30 -154.3928051996 0.446E-03 0.6851574951 0.0204386787 3504.0336 38 -154.3928297794 0.367E-03 0.6852866183 0.0204377266 3612.9956 39 -154.3928549456 0.359E-03 0.6853623028 0.0204432645 3704.3936 41 -154.3928478301 0.321E-03 0.6852676414 0.0204447502 4103.6865 44 -154.3928079176 0.316E-03 0.6850969372 0.0204358550 4128.2096 52 -154.3930507693 0.317E-03 0.6863398156 0.0204857640 4238.9747 53 -154.3930045627 0.315E-03 0.6862400610 0.0204736610 4423.1006 60 -154.3931232835 0.284E-03 0.6871743420 0.0204889209 4601.7615 67 -154.3930450613 0.269E-03 0.6864818086 0.0204809053 4604.3276 69 -154.3929815423 0.265E-03 0.6862524620 0.0204677807 4712.6203 75 -154.3930585393 0.259E-03 0.6868740911 0.0204770805 4830.4815 79 -154.3930619886 0.248E-03 0.6868855450 0.0204767621 4920.9218 80 -154.3931347583 0.255E-03 0.6873216718 0.0204897117 5001.1216 81 -154.3930860054 0.257E-03 0.6870679348 0.0204812335 5002.6186 82 -154.3930903319 0.253E-03 0.6870899918 0.0204822476 5044.3816 83 -154.3931243045 0.253E-03 0.6872324096 0.0204903863 5084.6736 84 -154.3931183097 0.250E-03 0.6871785693 0.0204897813 5147.7056 86 -154.3931327610 0.245E-03 0.6873093873 0.0204912333 5305.9657 92 -154.3931041002 0.237E-03 0.6873629411 0.0204802513 5331.2779 94 -154.3930961108 0.233E-03 0.6872807241 0.0204792039 5351.3725 95 -154.3931227745 0.232E-03 0.6874179236 0.0204846894 5386.0246 96 -154.3931276836 0.229E-03 0.6874085292 0.0204863713 5409.9396 98 -154.3931059624 0.220E-03 0.6872228483 0.0204838473 5456.5846 99 -154.3931160435 0.218E-03 0.6872955381 0.0204849975 5459.2366 103 -154.3931257463 0.214E-03 0.6872439215 0.0204895637 5506.5838 104 -154.3931110843 0.212E-03 0.6870884267 0.0204888548 5606.3656 106 -154.3931493592 0.210E-03 0.6872715919 0.0204965482 5636.2417 108 -154.3931533901 0.203E-03 0.6872278760 0.0204989101 5669.1013 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 40.108261 GB ] [ VIRT MEM : 44.656055 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17989.091200 s ] [ CPU TIME: 1276553.731020 s ] <<<<< .. * Number of generators 659947 .. >>>>> [ RES MEM : 40.108261 GB ] [ VIRT MEM : 44.656055 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17989.092990 s ] [ CPU TIME: 1276553.858270 s ] <<<<< .. * Number of selectors 659947 * Number of comb teeth 100 * pt2_n_tasks_max 66 * Number of tasks 757419 * Number of fragmented tasks 9790 * Number of threads for PT2 72 * Memory (Gb) 16.13729347545653 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2426614118 0.435E-02 0.7161623753 0.0218301890 1662.3769 4 -154.2430509164 0.278E-02 0.7181219675 0.0219108021 1918.4614 6 -154.2440425658 0.180E-02 0.7228700715 0.0221248433 2233.7754 9 -154.2435727993 0.115E-02 0.7191477073 0.0220712723 2327.4595 10 -154.2438108924 0.106E-02 0.7200169801 0.0221240558 2490.1110 15 -154.2435432192 0.823E-03 0.7174004560 0.0221152464 2716.9944 19 -154.2430318669 0.720E-03 0.7141436671 0.0220286441 3117.0775 20 -154.2429079957 0.706E-03 0.7133547534 0.0220091187 3375.3633 24 -154.2425436840 0.652E-03 0.7115036535 0.0219289503 3423.4715 28 -154.2422275751 0.608E-03 0.7094597504 0.0218763835 3718.7295 30 -154.2421228495 0.582E-03 0.7087858848 0.0218607382 3734.8554 32 -154.2420512214 0.549E-03 0.7082148300 0.0218535572 3751.2877 33 -154.2420012669 0.534E-03 0.7077737249 0.0218471357 4017.6198 34 -154.2419255911 0.529E-03 0.7074676990 0.0218307352 4358.7948 43 -154.2419136050 0.483E-03 0.7075047166 0.0218257613 4645.6415 48 -154.2421608847 0.462E-03 0.7088019343 0.0218745479 4782.6224 51 -154.2421800086 0.425E-03 0.7087693229 0.0218837164 4855.7883 53 -154.2420614826 0.401E-03 0.7081911202 0.0218592646 4912.3334 56 -154.2420322804 0.372E-03 0.7081884731 0.0218503108 5249.6074 61 -154.2418571843 0.352E-03 0.7071871512 0.0218177625 5359.5144 75 -154.2419855365 0.300E-03 0.7074907022 0.0218552229 5604.8604 81 -154.2420120316 0.287E-03 0.7080514673 0.0218470166 5699.7060 86 -154.2419878471 0.283E-03 0.7080530776 0.0218390237 5715.2253 87 -154.2419319347 0.279E-03 0.7077365954 0.0218282518 5718.0804 89 -154.2419439166 0.273E-03 0.7078385202 0.0218293569 5838.3438 90 -154.2419338527 0.270E-03 0.7077555802 0.0218279460 5920.5493 93 -154.2419223389 0.267E-03 0.7077845052 0.0218231520 5943.1845 94 -154.2419428391 0.265E-03 0.7078874318 0.0218270636 6006.7675 95 -154.2419175587 0.264E-03 0.7077519753 0.0218221218 6302.2603 101 -154.2419111894 0.253E-03 0.7077226049 0.0218206767 6370.7127 113 -154.2417397982 0.245E-03 0.7067360490 0.0217899124 6622.8844 122 -154.2416981563 0.230E-03 0.7068958161 0.0217715959 6774.8147 123 -154.2416678587 0.230E-03 0.7067281415 0.0217657076 6777.5862 126 -154.2416768213 0.223E-03 0.7067883707 0.0217670725 6902.6996 129 -154.2417291284 0.223E-03 0.7070112471 0.0217784828 6907.5749 134 -154.2416408245 0.218E-03 0.7065445726 0.0217608958 6953.2733 ========== ================= =========== =============== =============== ================= n_d = 941381 Using pt2-matching weight in selection # PT2 weight 1.018786 0.9815605 # Total weight 1.018786 1.031450 .. >>>>> [ RES MEM : 42.376179 GB ] [ VIRT MEM : 46.863472 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25023.796844 s ] [ CPU TIME: 1779096.822509 s ] <<<<< .. * Number of generators 663055 .. >>>>> [ RES MEM : 42.376179 GB ] [ VIRT MEM : 46.863472 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25023.798667 s ] [ CPU TIME: 1779096.953975 s ] <<<<< .. * Number of selectors 663055 * Number of comb teeth 100 * pt2_n_tasks_max 67 Using pt2-matching weight in selection # PT2 weight 0.9668578 1.034278 # Total weight 0.9668578 1.086848 * Correlation ratio 0.8385701519868695 Summary at N_det = 665657 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.27887001 -154.12251827 # Excit. (au) 0.00000000 0.15635174 # Excit. (eV) 0.00000000 4.25454917 # PT2 -0.11432675 0.00020131 -0.11911404 0.00021687 # rPT2 -0.11202949 0.00019727 -0.11657753 0.00021225 # # E+PT2 -154.39319676 0.00020131 -154.24163231 0.00021687 # E+rPT2 -154.39089950 0.00019727 -154.23909580 0.00021225 # Excit. (au) 0.00000000 0.00028470 0.15156445 0.00029590 # Excit. (eV) 0.00000000 0.00774698 4.12428036 0.00805199 # ============ ============================= ============================= N_det = 665657 N_states = 2 N_sop = 90549 * State 1 < S^2 > = 1.594772844423620E-012 E = -154.278870010505 Variance = 0.687512131158033 PT norm = 0.143198569039259 PT2 = -0.114326749406081 rPT2 = -0.112029491675210 E+PT2 = -154.393196759911 +/- 2.013105934665350E-004 E+rPT2 = -154.390899502180 +/- 1.972655006116280E-004 * State 2 < S^2 > = 8.786881584553573E-011 E = -154.122518272001 Variance = 0.706539211029356 PT norm = 0.147506383757998 PT2 = -0.119114038051294 rPT2 = -0.116577528649066 E+PT2 = -154.241632310052 +/- 2.168726823805738E-004 E+rPT2 = -154.239095800650 +/- 2.122544223757558E-004 ----- Variational Energy difference (au | eV) Delta E = 0.156351738504327 4.25454917199931 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.151564449859114 4.12428036183798 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.151803701530469 4.13079073396431 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.212453100796 Vee = 148.909523508290 Vecp = 0.000000000000000E+000 T = 154.185487945385 State 2 --------- Vnn = 98.8385716366158 Ven = -555.348281123331 Vee = 148.227759970672 Vecp = 0.000000000000000E+000 T = 154.159431244043 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1341 -154.38952676 -0.1654 -154.39061540 -0.2026 -154.39275261 -0.2507 -154.39589802 -0.3147 -154.39837297 -0.3866 -154.40180443 -0.4598 -154.40323638 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1341 -154.24821545 0.14131131 3.84527803 -0.1616 -154.24487807 0.14573733 3.96571627 -0.2054 -154.24428175 0.14847086 4.04009949 -0.2679 -154.24595621 0.14994181 4.08012616 -0.3377 -154.24762630 0.15074667 4.10202734 -0.3964 -154.24973403 0.15207039 4.13804778 -0.4474 -154.25112456 0.15211182 4.13917504 =========== =================== =================== =================== * Number of unique beta determinants 207377 * Number of unique alpha determinants 207377 .. >>>>> [ RES MEM : 42.997742 GB ] [ VIRT MEM : 48.071785 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25151.668594 s ] [ CPU TIME: 1787896.239089 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 1603692 * Number of threads for diagonalization 72 * Memory(Gb) 3.073308803141117 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.2779188661 0.000513 0.354E-02 -154.1214117499 0.000642 0.367E-02 2 -154.2930358454 0.000031 0.298E-03 -154.1362371538 0.000044 0.505E-03 3 -154.2936008016 0.000004 0.630E-04 -154.1368310209 0.000009 0.815E-04 4 -154.2936942978 0.000001 0.689E-05 -154.1369695087 0.000001 0.122E-04 5 -154.2937121995 0.000000 0.739E-06 -154.1370016390 0.000001 0.434E-05 6 -154.2937145812 0.000000 0.132E-06 -154.1370106371 0.000000 0.980E-06 7 -154.2937149609 0.000000 0.239E-07 -154.1370131158 0.000000 0.183E-06 8 -154.2937150330 0.000000 0.453E-08 -154.1370136070 0.000000 0.407E-07 9 -154.2937150474 0.000000 0.815E-09 -154.1370137156 0.000000 0.811E-08 10 -154.2937150500 0.000000 0.158E-09 -154.1370137385 0.000000 0.169E-08 11 -154.2937150505 0.000000 0.307E-10 -154.1370137434 0.000000 0.444E-09 12 -154.2937150506 0.000000 0.571E-11 -154.1370137446 0.000000 0.110E-09 13 -154.2937150506 -0.000000 0.116E-11 -154.1370137450 0.000000 0.256E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 44.735970 GB ] [ VIRT MEM : 49.879986 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26802.720802 s ] [ CPU TIME: 1900752.634177 s ] <<<<< .. .. >>>>> [ RES MEM : 43.015606 GB ] [ VIRT MEM : 48.086517 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26802.960106 s ] [ CPU TIME: 1900759.533359 s ] <<<<< .. * Energy of state 1 -154.2937150506453 * S^2 of state 1 -0.7154933175807441E-12 * Energy of state 2 -154.1370137449690 * S^2 of state 2 0.4894616868238067E-10 * Saved determinants 1603692 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.9668578 1.034278 # Total weight 0.9668578 1.093389 .. >>>>> [ RES MEM : 42.485260 GB ] [ VIRT MEM : 47.144726 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26841.799435 s ] [ CPU TIME: 1901275.654403 s ] <<<<< .. * Number of generators 1596131 .. >>>>> [ RES MEM : 42.485260 GB ] [ VIRT MEM : 47.144726 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26841.803354 s ] [ CPU TIME: 1901275.932031 s ] <<<<< .. * Number of selectors 1596131 * Number of comb teeth 100 * pt2_n_tasks_max 160 * PT2 Energy denominator -154.2937150506453 * PT2 Energy denominator -154.1370137449690 .. >>>>> [ RES MEM : 43.626930 GB ] [ VIRT MEM : 48.290264 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26843.628020 s ] [ CPU TIME: 1901349.721838 s ] <<<<< .. * Number of generators 1583366 .. >>>>> [ RES MEM : 43.626930 GB ] [ VIRT MEM : 48.290264 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26843.631883 s ] [ CPU TIME: 1901349.999889 s ] <<<<< .. * Number of selectors 1583366 * Number of comb teeth 100 * pt2_n_tasks_max 159 * Number of tasks 1741603 * Number of fragmented tasks 8719 * Number of threads for PT2 72 * Memory (Gb) 38.76225360043347 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3974332276 0.745E-03 0.6365349286 0.0181175454 2555.4344 4 -154.3961244518 0.155E-02 0.6291833967 0.0178767501 3184.9713 5 -154.3951184783 0.163E-02 0.6251174409 0.0176621342 3239.4352 6 -154.3942931923 0.160E-02 0.6198168973 0.0175386439 3466.1364 9 -154.3945967118 0.105E-02 0.6235769050 0.0175366306 3563.9074 10 -154.3943407926 0.951E-03 0.6227548549 0.0174766018 4122.0830 14 -154.3935614381 0.871E-03 0.6173494493 0.0173628354 4250.4033 15 -154.3932491225 0.870E-03 0.6153729798 0.0173101171 4264.2454 17 -154.3931324700 0.770E-03 0.6141397660 0.0173021336 4470.5943 18 -154.3929561104 0.747E-03 0.6130809982 0.0172724420 4638.6696 20 -154.3927530256 0.691E-03 0.6117622068 0.0172409860 4906.2230 21 -154.3927268066 0.658E-03 0.6115476956 0.0172368580 6214.5102 32 -154.3932157448 0.468E-03 0.6150615631 0.0173080851 6226.0751 34 -154.3931825079 0.444E-03 0.6147529585 0.0173067154 6303.6334 37 -154.3933220933 0.407E-03 0.6156931822 0.0173270547 6333.4303 38 -154.3933221954 0.396E-03 0.6155926888 0.0173306008 6901.5884 43 -154.3934705913 0.385E-03 0.6167035152 0.0173522792 7392.8248 44 -154.3934813441 0.383E-03 0.6166498652 0.0173566310 7552.2382 47 -154.3934757611 0.358E-03 0.6168555092 0.0173512145 7636.5057 50 -154.3934755552 0.345E-03 0.6168974566 0.0173489249 7691.1209 53 -154.3934658705 0.336E-03 0.6168786297 0.0173458509 8060.9563 63 -154.3935416260 0.297E-03 0.6173936388 0.0173582599 8080.2873 67 -154.3935348899 0.283E-03 0.6173381533 0.0173584814 8135.5543 68 -154.3935678500 0.280E-03 0.6174664083 0.0173659311 8370.8772 73 -154.3935427298 0.273E-03 0.6174370773 0.0173590671 9031.4125 79 -154.3934510489 0.263E-03 0.6166665682 0.0173488023 9038.6666 81 -154.3933869268 0.264E-03 0.6163049162 0.0173369449 9280.3363 91 -154.3933312851 0.257E-03 0.6158766662 0.0173300251 9406.9363 93 -154.3933677137 0.253E-03 0.6159355518 0.0173396788 9506.3923 98 -154.3933344110 0.244E-03 0.6157835617 0.0173338756 9608.0484 100 -154.3932739245 0.244E-03 0.6153617955 0.0173249237 9671.5463 101 -154.3932759505 0.242E-03 0.6153773071 0.0173250882 9810.4405 103 -154.3932191374 0.241E-03 0.6150235171 0.0173154370 9941.6154 107 -154.3932773174 0.232E-03 0.6155302377 0.0173221578 10060.4804 110 -154.3932563823 0.230E-03 0.6154617708 0.0173164789 10072.0674 111 -154.3932282906 0.230E-03 0.6152390337 0.0173127047 10131.3852 112 -154.3932290433 0.228E-03 0.6152503011 0.0173127375 10353.1153 114 -154.3932207138 0.224E-03 0.6151146594 0.0173126381 10426.1313 118 -154.3931870761 0.218E-03 0.6149557632 0.0173058605 10609.4264 119 -154.3932138713 0.218E-03 0.6151071833 0.0173106869 11093.4463 127 -154.3931843924 0.217E-03 0.6148260778 0.0173089561 11156.3713 134 -154.3931902541 0.211E-03 0.6151023207 0.0173048654 11518.7963 143 -154.3931966543 0.206E-03 0.6153061933 0.0173008451 11724.9903 145 -154.3932090505 0.204E-03 0.6153344853 0.0173039828 11741.9654 149 -154.3932354222 0.200E-03 0.6155739593 0.0173067428 11950.4314 151 -154.3932107892 0.197E-03 0.6153871065 0.0173031735 12028.6746 152 -154.3932014521 0.196E-03 0.6152811389 0.0173029072 12035.5380 153 -154.3932232795 0.196E-03 0.6154218105 0.0173063313 12087.9048 154 -154.3932089866 0.195E-03 0.6152988562 0.0173046665 12115.9960 156 -154.3932249911 0.193E-03 0.6153597351 0.0173084879 12159.0573 157 -154.3932419303 0.193E-03 0.6154345020 0.0173121175 12254.7277 159 -154.3932289181 0.191E-03 0.6153630627 0.0173095011 12267.8418 160 -154.3932209465 0.190E-03 0.6153178739 0.0173079603 12329.0416 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 46.161434 GB ] [ VIRT MEM : 50.907001 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39182.430367 s ] [ CPU TIME: 2785082.812862 s ] <<<<< .. * Number of generators 1585764 .. >>>>> [ RES MEM : 46.161434 GB ] [ VIRT MEM : 50.907001 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39182.434193 s ] [ CPU TIME: 2785083.085159 s ] <<<<< .. * Number of selectors 1585764 * Number of comb teeth 100 * pt2_n_tasks_max 159 * Number of tasks 1779606 * Number of fragmented tasks 10860 * Number of threads for PT2 72 * Memory (Gb) 38.76237214460969 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2399289962 0.200E-02 0.6288655180 0.0181962695 2598.5854 4 -154.2405561129 0.140E-02 0.6316639061 0.0183317430 2942.8508 5 -154.2415015095 0.152E-02 0.6368648579 0.0185099716 3765.6298 6 -154.2423599380 0.152E-02 0.6417366718 0.0186746290 3853.0218 12 -154.2418921574 0.709E-03 0.6382879396 0.0186061858 4274.4728 13 -154.2416597565 0.693E-03 0.6368553073 0.0185643821 4492.9545 15 -154.2416654518 0.623E-03 0.6371108125 0.0185574286 5009.8989 19 -154.2413725656 0.787E-03 0.6348663087 0.0185182125 5432.2943 25 -154.2418300880 0.701E-03 0.6376820851 0.0185927439 5812.2748 27 -154.2418154965 0.653E-03 0.6378784992 0.0185848268 6403.8737 30 -154.2420311819 0.594E-03 0.6390625938 0.0186251627 6808.3578 34 -154.2423524016 0.556E-03 0.6411536133 0.0186742485 7129.3038 41 -154.2420883339 0.448E-03 0.6395949200 0.0186330205 7393.0972 42 -154.2419821750 0.443E-03 0.6390280090 0.0186134502 7679.3732 43 -154.2419833383 0.433E-03 0.6391542066 0.0186110055 7708.3725 44 -154.2419587248 0.414E-03 0.6387458178 0.0186133952 7730.7758 45 -154.2418894686 0.411E-03 0.6384934203 0.0185965626 7737.2996 47 -154.2418069111 0.394E-03 0.6381767768 0.0185758466 7843.2198 49 -154.2419300877 0.392E-03 0.6389023576 0.0185988654 7982.1241 53 -154.2419164590 0.356E-03 0.6390883287 0.0185883421 8287.0689 58 -154.2418511489 0.326E-03 0.6386414666 0.0185794354 8733.0758 60 -154.2419438495 0.322E-03 0.6392638492 0.0185936345 9590.0524 67 -154.2420834810 0.304E-03 0.6401086131 0.0186152163 10003.9971 97 -154.2423140000 0.272E-03 0.6417433736 0.0186463622 10246.0897 104 -154.2423090590 0.265E-03 0.6419535497 0.0186390264 10374.3147 106 -154.2423406799 0.267E-03 0.6421625065 0.0186426632 10541.6805 113 -154.2423110886 0.254E-03 0.6419192658 0.0186388824 10712.2578 115 -154.2423131568 0.253E-03 0.6419521954 0.0186390113 10907.3709 122 -154.2422364112 0.240E-03 0.6414163200 0.0186267470 10959.1128 123 -154.2422241811 0.238E-03 0.6413630544 0.0186239787 11138.5598 125 -154.2421836672 0.236E-03 0.6411097233 0.0186170229 11996.7038 143 -154.2421415678 0.211E-03 0.6407980319 0.0186105173 12574.1860 146 -154.2421207843 0.208E-03 0.6406925982 0.0186060488 12636.8868 147 -154.2421209162 0.206E-03 0.6407301037 0.0186051200 12643.7738 148 -154.2421041709 0.206E-03 0.6406222239 0.0186024348 12656.3093 152 -154.2420289609 0.205E-03 0.6402175832 0.0185886935 12684.7550 153 -154.2420249788 0.203E-03 0.6401989449 0.0185877808 12883.2208 155 -154.2419818383 0.201E-03 0.6399182572 0.0185807161 12946.5427 158 -154.2419387144 0.199E-03 0.6396693559 0.0185729367 13069.7631 ========== ================= =========== =============== =============== ================= n_d = 2267962 Using pt2-matching weight in selection # PT2 weight 0.9668578 1.034278 # Total weight 0.9668578 1.093389 .. >>>>> [ RES MEM : 45.742596 GB ] [ VIRT MEM : 50.041489 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52268.609759 s ] [ CPU TIME: 3722399.402839 s ] <<<<< .. * Number of generators 1596131 .. >>>>> [ RES MEM : 45.742596 GB ] [ VIRT MEM : 50.041489 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52268.613650 s ] [ CPU TIME: 3722399.682866 s ] <<<<< .. * Number of selectors 1596131 * Number of comb teeth 100 * pt2_n_tasks_max 160 Using pt2-matching weight in selection # PT2 weight 0.8316464 1.202434 # Total weight 0.8316464 1.271155 * Correlation ratio 0.8592248404939639 Summary at N_det = 1603692 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.29371505 -154.13701374 # Excit. (au) 0.00000000 0.15670131 # Excit. (eV) 0.00000000 4.26406138 # PT2 -0.09947093 0.00018439 -0.10491566 0.00019041 # rPT2 -0.09777923 0.00018125 -0.10300251 0.00018693 # # E+PT2 -154.39318598 0.00018439 -154.24192940 0.00019041 # E+rPT2 -154.39149428 0.00018125 -154.24001626 0.00018693 # Excit. (au) 0.00000000 0.00026076 0.15125658 0.00026505 # Excit. (eV) 0.00000000 0.00709576 4.11590269 0.00721247 # ============ ============================= ============================= N_det = 1603692 N_states = 2 N_sop = 178132 * State 1 < S^2 > = -7.154933175807441E-013 E = -154.293715050645 Variance = 0.615138102730915 PT norm = 0.131534089177045 PT2 = -9.947092852953163E-002 rPT2 = -9.777922890965592E-002 E+PT2 = -154.393185979175 +/- 1.843880983340572E-004 E+rPT2 = -154.391494279555 +/- 1.812522145087774E-004 * State 2 < S^2 > = 4.894616868238067E-011 E = -154.137013744969 Variance = 0.639527859769891 PT norm = 0.136285585005889 PT2 = -0.104915657933067 rPT2 = -0.103002513890584 E+PT2 = -154.241929402902 +/- 1.904056565611486E-004 E+rPT2 = -154.240016258860 +/- 1.869335966734108E-004 ----- Variational Energy difference (au | eV) Delta E = 0.156701305676279 4.26406138296807 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.151256576272743 4.11590269156387 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.151478020695350 4.12192850358144 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.202571780255 Vee = 148.868722988335 Vecp = 0.000000000000000E+000 T = 154.201562104659 State 2 --------- Vnn = 98.8385716366158 Ven = -555.411888395809 Vee = 148.240543162569 Vecp = 0.000000000000000E+000 T = 154.195759851655 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1120 -154.39557539 -0.1341 -154.39200431 -0.1654 -154.39157633 -0.2026 -154.39279471 -0.2507 -154.39518726 -0.3147 -154.39733947 -0.3866 -154.40035478 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1166 -154.24700038 0.14857501 4.04293356 -0.1341 -154.24765798 0.14434633 3.92786530 -0.1616 -154.24568453 0.14589180 3.96991975 -0.2054 -154.24487251 0.14792220 4.02516971 -0.2679 -154.24599601 0.14919125 4.05970222 -0.3377 -154.24735844 0.14998103 4.08119327 -0.3964 -154.24915787 0.15119691 4.11427905 =========== =================== =================== =================== * Number of unique beta determinants 413800 * Number of unique alpha determinants 413800 .. >>>>> [ RES MEM : 46.583389 GB ] [ VIRT MEM : 51.989044 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52799.700398 s ] [ CPU TIME: 3758320.009321 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 3856878 * Number of threads for diagonalization 72 * Memory(Gb) 7.003498975187540 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.2928944058 0.000335 0.263E-02 -154.1360648616 0.000421 0.311E-02 2 -154.3043008762 0.000018 0.292E-03 -154.1493167999 0.000025 0.361E-03 3 -154.3046974179 0.000003 0.467E-04 -154.1497746635 0.000004 0.650E-04 4 -154.3047767011 0.000001 0.415E-05 -154.1498743364 0.000001 0.799E-05 5 -154.3047903978 0.000000 0.677E-06 -154.1498962907 0.000000 0.321E-05 6 -154.3047925207 0.000000 0.119E-06 -154.1499024693 0.000000 0.767E-06 7 -154.3047929078 0.000000 0.243E-07 -154.1499045461 0.000000 0.163E-06 8 -154.3047929877 0.000000 0.565E-08 -154.1499050657 0.000000 0.431E-07 9 -154.3047930066 0.000000 0.144E-08 -154.1499051953 0.000000 0.984E-08 10 -154.3047930112 0.000000 0.336E-09 -154.1499052252 0.000000 0.212E-08 11 -154.3047930123 0.000000 0.775E-10 -154.1499052317 0.000000 0.488E-09 12 -154.3047930126 0.000000 0.169E-10 -154.1499052333 0.000000 0.128E-09 13 -154.3047930126 0.000000 0.357E-11 -154.1499052337 0.000000 0.339E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 51.045998 GB ] [ VIRT MEM : 56.623421 GB ] <<<<< .. .. >>>>> [ WALL TIME: 59652.673825 s ] [ CPU TIME: 4222436.957817 s ] <<<<< .. .. >>>>> [ RES MEM : 46.908108 GB ] [ VIRT MEM : 52.311886 GB ] <<<<< .. .. >>>>> [ WALL TIME: 59653.293904 s ] [ CPU TIME: 4222443.810031 s ] <<<<< .. * Energy of state 1 -154.3047930126473 * S^2 of state 1 0.3025951161595718E-11 * Energy of state 2 -154.1499052337361 * S^2 of state 2 0.1844255449479408E-09 * Saved determinants 3856878 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.8316464 1.202434 # Total weight 0.8316464 1.277627 .. >>>>> [ RES MEM : 45.672096 GB ] [ VIRT MEM : 50.221710 GB ] <<<<< .. .. >>>>> [ WALL TIME: 59747.952196 s ] [ CPU TIME: 4223616.972448 s ] <<<<< .. * Number of generators 3835084 .. >>>>> [ RES MEM : 45.672096 GB ] [ VIRT MEM : 50.221710 GB ] <<<<< .. .. >>>>> [ WALL TIME: 59747.961150 s ] [ CPU TIME: 4223617.607373 s ] <<<<< .. * Number of selectors 3835084 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.3047930126473 * PT2 Energy denominator -154.1499052337361 .. >>>>> [ RES MEM : 48.473206 GB ] [ VIRT MEM : 53.028885 GB ] <<<<< .. .. >>>>> [ WALL TIME: 59752.574717 s ] [ CPU TIME: 4223763.492582 s ] <<<<< .. * Number of generators 3797779 .. >>>>> [ RES MEM : 48.473206 GB ] [ VIRT MEM : 53.028885 GB ] <<<<< .. .. >>>>> [ WALL TIME: 59752.583017 s ] [ CPU TIME: 4223763.500807 s ] <<<<< .. * Number of selectors 3797779 * Number of comb teeth 100 * pt2_n_tasks_max 380 * Number of tasks 4115469 * Number of fragmented tasks 9186 * Number of threads for PT2 72 * Memory (Gb) 93.10776123154909 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3934826657 0.169E-02 0.5596522502 0.0150787249 4310.6005 4 -154.3943673938 0.160E-02 0.5652516101 0.0152117801 4742.7786 5 -154.3937377615 0.129E-02 0.5610992434 0.0151017010 5384.3671 6 -154.3937790550 0.109E-02 0.5615342134 0.0151024622 6270.8286 8 -154.3928614146 0.101E-02 0.5581745667 0.0148987581 6330.3005 9 -154.3931375976 0.944E-03 0.5605014371 0.0149303983 7318.5007 10 -154.3930865066 0.844E-03 0.5609214109 0.0149056945 7748.5884 12 -154.3932850418 0.718E-03 0.5621922931 0.0149429383 8375.8067 19 -154.3933417690 0.537E-03 0.5625911264 0.0149465335 8829.9906 20 -154.3932601291 0.516E-03 0.5623404920 0.0149269100 10320.8145 27 -154.3932100984 0.434E-03 0.5616202078 0.0149227653 10373.1069 30 -154.3931624864 0.385E-03 0.5617415737 0.0149034574 10461.6565 32 -154.3932616513 0.372E-03 0.5624839854 0.0149150468 10795.1395 33 -154.3932289132 0.362E-03 0.5623248993 0.0149079535 11026.0099 34 -154.3931767935 0.364E-03 0.5620417942 0.0148989736 11911.3864 38 -154.3933138306 0.365E-03 0.5628132342 0.0149230451 12144.1425 39 -154.3933773739 0.362E-03 0.5632375915 0.0149334357 12229.4930 42 -154.3935276356 0.368E-03 0.5641626601 0.0149593404 13395.8735 46 -154.3935777699 0.342E-03 0.5641886481 0.0149748925 13577.7795 53 -154.3935047448 0.351E-03 0.5638720076 0.0149599753 13865.1216 56 -154.3935638470 0.334E-03 0.5641820404 0.0149705719 13915.3536 59 -154.3934112501 0.343E-03 0.5632566044 0.0149464777 14002.6166 60 -154.3933896427 0.338E-03 0.5632021758 0.0149410544 14121.4195 63 -154.3934211720 0.325E-03 0.5634943722 0.0149451328 14543.3675 70 -154.3936232512 0.311E-03 0.5646442107 0.0149808456 14586.4185 71 -154.3935712911 0.311E-03 0.5643680008 0.0149711826 14647.5649 73 -154.3935075614 0.307E-03 0.5639425523 0.0149624782 14677.8466 74 -154.3935084417 0.303E-03 0.5639025354 0.0149634709 14856.0135 75 -154.3935628181 0.304E-03 0.5642469948 0.0149720434 14955.1299 76 -154.3936119241 0.304E-03 0.5645067496 0.0149820375 15212.7725 78 -154.3936643769 0.296E-03 0.5647398956 0.0149928432 15689.2912 83 -154.3935154468 0.284E-03 0.5637423044 0.0149698477 15739.3065 84 -154.3935530780 0.283E-03 0.5639118442 0.0149770240 15963.7364 85 -154.3935873666 0.281E-03 0.5640978894 0.0149829443 16036.1076 86 -154.3935464949 0.281E-03 0.5638341925 0.0149762629 16111.5995 89 -154.3935249066 0.272E-03 0.5637569272 0.0149707037 16730.9940 91 -154.3935739868 0.266E-03 0.5640348187 0.0149792190 16787.7756 93 -154.3936186211 0.262E-03 0.5643078227 0.0149863891 16834.4725 98 -154.3936538516 0.251E-03 0.5644547282 0.0149945204 17119.6412 103 -154.3937350473 0.242E-03 0.5651379279 0.0150040615 17287.9395 104 -154.3937016222 0.242E-03 0.5649249543 0.0149984734 17934.4417 111 -154.3936556513 0.237E-03 0.5645529164 0.0149926648 18245.9076 114 -154.3937191367 0.233E-03 0.5649539709 0.0150030527 18564.4515 120 -154.3936696264 0.226E-03 0.5646656583 0.0149936794 18689.1875 124 -154.3937136338 0.216E-03 0.5648158506 0.0150036799 19853.7959 137 -154.3937905508 0.201E-03 0.5652958381 0.0150155425 19977.8304 140 -154.3937449668 0.200E-03 0.5650570824 0.0150067960 20090.2496 142 -154.3937435993 0.197E-03 0.5650550804 0.0150061175 20724.8002 153 -154.3937142560 0.186E-03 0.5648489096 0.0150020564 20907.4305 154 -154.3937158657 0.185E-03 0.5648321332 0.0150030506 21760.7175 161 -154.3936636247 0.177E-03 0.5643730435 0.0149974040 22551.1976 162 -154.3936704971 0.176E-03 0.5644062056 0.0149988205 22565.2827 177 -154.3937220326 0.170E-03 0.5649080615 0.0150036146 23022.3606 181 -154.3936951349 0.168E-03 0.5648046740 0.0149977254 23037.9791 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 51.118015 GB ] [ VIRT MEM : 56.310764 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82815.242759 s ] [ CPU TIME: 5876785.465270 s ] <<<<< .. * Number of generators 3806075 .. >>>>> [ RES MEM : 51.118015 GB ] [ VIRT MEM : 56.310764 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82815.251102 s ] [ CPU TIME: 5876785.473536 s ] <<<<< .. * Number of selectors 3806075 * Number of comb teeth 100 * pt2_n_tasks_max 381 * Number of tasks 4195815 * Number of fragmented tasks 11657 * Number of threads for PT2 72 * Memory (Gb) 93.10820974875242 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2466017799 0.470E-03 0.6062658632 0.0165233100 8395.4564 18 -154.2421395620 0.100E-02 0.5775587663 0.0158350736 8818.5003 19 -154.2423034199 0.951E-03 0.5791119500 0.0158510485 9751.7224 23 -154.2423185092 0.819E-03 0.5796056670 0.0158437995 9780.8301 24 -154.2423627921 0.785E-03 0.5798197670 0.0158522173 10383.6785 28 -154.2423956416 0.672E-03 0.5800950163 0.0158582124 11270.7794 32 -154.2424077985 0.580E-03 0.5801806973 0.0158597957 13571.5412 41 -154.2423773622 0.476E-03 0.5799160177 0.0158531720 13909.7953 44 -154.2425335146 0.460E-03 0.5810108490 0.0158766574 13987.3464 45 -154.2425061410 0.450E-03 0.5808459660 0.0158728827 14415.0385 53 -154.2427589001 0.442E-03 0.5820398929 0.0159229690 15311.8383 63 -154.2427613011 0.383E-03 0.5819410053 0.0159256147 16112.9103 65 -154.2428239720 0.374E-03 0.5823932715 0.0159349352 16514.1333 70 -154.2427936604 0.362E-03 0.5823302122 0.0159267636 16621.9674 71 -154.2427615319 0.353E-03 0.5821759993 0.0159209529 16660.5200 79 -154.2427526913 0.319E-03 0.5820072845 0.0159224566 16718.0343 80 -154.2426842271 0.322E-03 0.5815866080 0.0159108098 16761.4125 81 -154.2426778564 0.318E-03 0.5815021290 0.0159117439 17025.9403 83 -154.2427332658 0.315E-03 0.5820697695 0.0159157913 17213.5818 86 -154.2427487443 0.316E-03 0.5821560137 0.0159183321 17277.6085 87 -154.2427484061 0.312E-03 0.5821525756 0.0159181409 17600.9342 90 -154.2427821218 0.301E-03 0.5822580801 0.0159273588 17618.9384 91 -154.2427710590 0.298E-03 0.5821979382 0.0159253331 17720.7165 93 -154.2427698355 0.296E-03 0.5822714203 0.0159234091 18109.5484 96 -154.2427099100 0.289E-03 0.5821346604 0.0159080230 18198.3383 98 -154.2426879941 0.284E-03 0.5819056228 0.0159059342 18414.6053 100 -154.2427051935 0.282E-03 0.5821809910 0.0159042631 18881.8094 104 -154.2426315709 0.278E-03 0.5816971047 0.0158927209 18905.1104 105 -154.2426667049 0.275E-03 0.5818439866 0.0159004209 19277.3713 109 -154.2426991813 0.269E-03 0.5819579441 0.0159088847 19690.3566 117 -154.2426701871 0.252E-03 0.5816439013 0.0159064667 19738.9245 119 -154.2426887311 0.248E-03 0.5817761655 0.0159089921 20587.3023 127 -154.2428077926 0.239E-03 0.5826447389 0.0159258526 21070.2481 134 -154.2428632971 0.230E-03 0.5828838364 0.0159376722 21115.4144 135 -154.2428975291 0.230E-03 0.5830823265 0.0159436957 21958.7292 144 -154.2428856249 0.223E-03 0.5831519009 0.0159377589 22152.7424 149 -154.2428190549 0.220E-03 0.5827467752 0.0159264969 22316.3005 151 -154.2428077817 0.217E-03 0.5826471658 0.0159251411 22389.4763 152 -154.2428218084 0.216E-03 0.5827378886 0.0159275782 23687.8233 167 -154.2428314844 0.201E-03 0.5826039906 0.0159323238 23881.0954 169 -154.2428446609 0.200E-03 0.5827170765 0.0159343703 24511.6893 177 -154.2428123922 0.196E-03 0.5826891863 0.0159248968 24817.4646 186 -154.2427356517 0.195E-03 0.5821001526 0.0159139161 25048.6594 190 -154.2427139941 0.192E-03 0.5819423612 0.0159110421 25154.5793 191 -154.2427276629 0.191E-03 0.5819908921 0.0159143982 25223.6848 192 -154.2427326797 0.190E-03 0.5819780408 0.0159163258 25615.0975 196 -154.2427222429 0.186E-03 0.5819531226 0.0159140253 25778.5933 198 -154.2427460496 0.185E-03 0.5821429233 0.0159171950 26175.5749 199 -154.2427536422 0.184E-03 0.5821664093 0.0159191907 26189.8703 206 -154.2428137783 0.178E-03 0.5825549862 0.0159288377 26194.0015 212 -154.2428690110 0.175E-03 0.5828568807 0.0159395336 26213.2096 214 -154.2428743960 0.176E-03 0.5828853771 0.0159406979 26268.4109 215 -154.2428579709 0.176E-03 0.5827762786 0.0159380088 26344.3636 216 -154.2428557906 0.175E-03 0.5827688486 0.0159373569 26435.2969 ========== ================= =========== =============== =============== ================= n_d = 5454449 Using pt2-matching weight in selection # PT2 weight 0.8316464 1.202434 # Total weight 0.8316464 1.277627 .. >>>>> [ RES MEM : 52.032303 GB ] [ VIRT MEM : 56.408276 GB ] <<<<< .. .. >>>>> [ WALL TIME: 109278.059222 s ] [ CPU TIME: 7773350.007641 s ] <<<<< .. * Number of generators 3835084 .. >>>>> [ RES MEM : 52.032303 GB ] [ VIRT MEM : 56.408276 GB ] <<<<< .. .. >>>>> [ WALL TIME: 109278.067429 s ] [ CPU TIME: 7773350.015761 s ] <<<<< .. * Number of selectors 3835084 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 0.7629816 1.310648 # Total weight 0.7629816 1.392608 * Correlation ratio 0.8740631955166015 Summary at N_det = 3856878 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.30479301 -154.14990523 # Excit. (au) 0.00000000 0.15488778 # Excit. (eV) 0.00000000 4.21471279 # PT2 -0.08889725 0.00016046 -0.09293080 0.00017522 # rPT2 -0.08758401 0.00015809 -0.09147333 0.00017247 # # E+PT2 -154.39369026 0.00016046 -154.24283603 0.00017522 # E+rPT2 -154.39237703 0.00015809 -154.24137856 0.00017247 # Excit. (au) 0.00000000 0.00022692 0.15085423 0.00023759 # Excit. (eV) 0.00000000 0.00617494 4.10495439 0.00646522 # ============ ============================= ============================= N_det = 3856878 N_states = 2 N_sop = 342566 * State 1 < S^2 > = 3.025951161595718E-012 E = -154.304793012647 Variance = 0.564888306389383 PT norm = 0.122450031810857 PT2 = -8.889725056549830E-002 rPT2 = -8.758401494414425E-002 E+PT2 = -154.393690263213 +/- 1.604601260263565E-004 E+rPT2 = -154.392377027591 +/- 1.580897270324133E-004 * State 2 < S^2 > = 1.844255449479408E-010 E = -154.149905233736 Variance = 0.582673315871500 PT norm = 0.126227084807846 PT2 = -9.293079568961218E-002 rPT2 = -9.147332585620591E-002 E+PT2 = -154.242836029426 +/- 1.752218389767681E-004 E+rPT2 = -154.241378559592 +/- 1.724737666874101E-004 ----- Variational Energy difference (au | eV) Delta E = 0.154887778911188 4.21471278684357 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.150854233787075 4.10495439060069 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.150998467999131 4.10887920495419 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.194601004688 Vee = 148.835021904829 Vecp = 0.000000000000000E+000 T = 154.216214450595 State 2 --------- Vnn = 98.8385716366158 Ven = -555.471335635301 Vee = 148.253399367023 Vecp = 0.000000000000000E+000 T = 154.229459397926 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0978 -154.39996045 -0.1120 -154.39746347 -0.1341 -154.39404404 -0.1654 -154.39285847 -0.2026 -154.39340516 -0.2507 -154.39518411 -0.3147 -154.39697482 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1030 -154.25218714 0.14777331 4.02111811 -0.1166 -154.24952142 0.14794205 4.02570974 -0.1341 -154.24882650 0.14521754 3.95157219 -0.1616 -154.24690287 0.14595560 3.97165582 -0.2054 -154.24577071 0.14763445 4.01733952 -0.2679 -154.24639283 0.14879128 4.04881844 -0.3377 -154.24744695 0.14952787 4.06886223 =========== =================== =================== =================== * Number of unique beta determinants 831325 * Number of unique alpha determinants 831325 .. >>>>> [ RES MEM : 54.683533 GB ] [ VIRT MEM : 61.459026 GB ] <<<<< .. .. >>>>> [ WALL TIME: 111723.680596 s ] [ CPU TIME: 7938078.689818 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 9262910 * Number of threads for diagonalization 72 * Memory(Gb) 16.07836394757032 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.3005713266 0.002060 0.342E-02 -154.1481169107 0.000588 0.312E-02 2 -154.3135925257 0.000135 0.379E-03 -154.1608178311 0.000044 0.414E-03 3 -154.3141997730 0.000028 0.593E-04 -154.1613583726 0.000009 0.667E-04 4 -154.3143033128 0.000004 0.585E-05 -154.1614632212 0.000003 0.843E-05 5 -154.3143200855 0.000001 0.101E-05 -154.1614846189 0.000001 0.294E-05 6 -154.3143229745 0.000000 0.166E-06 -154.1614902131 0.000000 0.653E-06 7 -154.3143235642 0.000000 0.399E-07 -154.1614920350 0.000000 0.164E-06 8 -154.3143237046 0.000000 0.990E-08 -154.1614925793 0.000000 0.535E-07 9 -154.3143237382 0.000000 0.248E-08 -154.1614927495 0.000000 0.162E-07 10 -154.3143237465 0.000000 0.591E-09 -154.1614927986 0.000000 0.416E-08 11 -154.3143237486 0.000000 0.159E-09 -154.1614928114 0.000000 0.112E-08 12 -154.3143237492 0.000000 0.434E-10 -154.1614928150 0.000000 0.310E-09 13 -154.3143237493 -0.000000 0.127E-10 -154.1614928160 0.000000 0.874E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 65.412910 GB ] [ VIRT MEM : 72.604038 GB ] <<<<< .. .. >>>>> [ WALL TIME: 143344.402234 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 55.198814 GB ] [ VIRT MEM : 61.974628 GB ] <<<<< .. .. >>>>> [ WALL TIME: 143345.775371 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -154.3143237493018 * S^2 of state 1 -0.6324285996602456E-11 * Energy of state 2 -154.1614928159771 * S^2 of state 2 0.2147634033609718E-09 * Saved determinants 9262910 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.7629816 1.310648 # Total weight 0.7629816 1.398112 .. >>>>> [ RES MEM : 54.117657 GB ] [ VIRT MEM : 59.134968 GB ] <<<<< .. .. >>>>> [ WALL TIME: 143571.130896 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 9198673 .. >>>>> [ RES MEM : 54.117657 GB ] [ VIRT MEM : 59.134968 GB ] <<<<< .. .. >>>>> [ WALL TIME: 143571.151765 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 9198673 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.3143237493018 * PT2 Energy denominator -154.1614928159771 .. >>>>> [ RES MEM : 60.694004 GB ] [ VIRT MEM : 65.721909 GB ] <<<<< .. .. >>>>> [ WALL TIME: 143583.952461 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 9087608 .. >>>>> [ RES MEM : 60.694004 GB ] [ VIRT MEM : 65.721909 GB ] <<<<< .. .. >>>>> [ WALL TIME: 143583.972114 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 9087608 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 9413312 * Number of fragmented tasks 9578 * Number of threads for PT2 34 * Memory (Gb) 108.0342710843682 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3935345501 0.847E-03 0.5184406716 0.0129254711 8066.2279 4 -154.3941506635 0.838E-03 0.5228028861 0.0130194609 8979.2622 5 -154.3951736112 0.124E-02 0.5276916742 0.0132339434 9448.6667 6 -154.3955863228 0.109E-02 0.5300762942 0.0133014841 10674.8163 7 -154.3958307767 0.948E-03 0.5320497383 0.0133265288 11557.9273 8 -154.3956863659 0.845E-03 0.5318304327 0.0132946571 12317.6696 9 -154.3951473456 0.935E-03 0.5284213898 0.0132068223 13361.1784 12 -154.3946638469 0.724E-03 0.5252362503 0.0131341294 14840.1705 14 -154.3945246889 0.704E-03 0.5241707238 0.0131175467 15608.0574 15 -154.3944444564 0.651E-03 0.5233368156 0.0131109724 16187.4799 18 -154.3943620882 0.604E-03 0.5222623419 0.0131088893 17513.3114 20 -154.3941779062 0.557E-03 0.5213959277 0.0130765324 18573.0619 23 -154.3942706031 0.520E-03 0.5217397476 0.0130952573 18928.9338 24 -154.3943972369 0.514E-03 0.5226143471 0.0131133961 18996.9194 25 -154.3942541168 0.513E-03 0.5214920757 0.0130954072 19625.0832 27 -154.3945572493 0.507E-03 0.5234349247 0.0131452496 20412.8987 28 -154.3947547691 0.527E-03 0.5246222495 0.0131783763 22099.1772 30 -154.3947075967 0.498E-03 0.5243498333 0.0131703981 22158.3110 31 -154.3947643984 0.485E-03 0.5249229976 0.0131760884 22370.9387 32 -154.3946648508 0.480E-03 0.5244507037 0.0131555187 23123.8360 34 -154.3946113788 0.460E-03 0.5243059493 0.0131432529 23352.9441 35 -154.3946832062 0.462E-03 0.5246538758 0.0131560595 23605.0210 36 -154.3947029948 0.450E-03 0.5250150740 0.0131533148 24209.5536 37 -154.3945846672 0.443E-03 0.5240546589 0.0131395516 24213.7396 38 -154.3945160842 0.436E-03 0.5234528925 0.0131316344 24378.7167 39 -154.3946151126 0.434E-03 0.5238471324 0.0131531906 24727.4362 40 -154.3945510680 0.428E-03 0.5234761921 0.0131421691 25855.9152 42 -154.3945172486 0.410E-03 0.5233015183 0.0131356203 26378.5476 44 -154.3943746464 0.405E-03 0.5222713691 0.0131140101 27935.3241 50 -154.3943591016 0.388E-03 0.5224648140 0.0131047141 28201.2983 53 -154.3943485541 0.374E-03 0.5223128445 0.0131047965 28612.3662 54 -154.3942633043 0.385E-03 0.5217535486 0.0130909509 28879.7987 57 -154.3942599619 0.363E-03 0.5217320213 0.0130898122 28923.7730 58 -154.3943009786 0.359E-03 0.5220607916 0.0130945951 29294.5189 60 -154.3942951569 0.350E-03 0.5220102027 0.0130939005 29511.2556 61 -154.3941996565 0.357E-03 0.5213553571 0.0130804042 29683.5372 62 -154.3941949140 0.351E-03 0.5212822486 0.0130802997 29949.8572 63 -154.3941527257 0.342E-03 0.5210780710 0.0130721050 30215.6797 65 -154.3941265693 0.341E-03 0.5209749225 0.0130672393 30337.9125 67 -154.3940179766 0.333E-03 0.5203644246 0.0130477226 30446.0459 68 -154.3939974434 0.329E-03 0.5201660920 0.0130462588 30725.5048 69 -154.3939899319 0.324E-03 0.5202352027 0.0130428309 31573.7212 72 -154.3939852641 0.308E-03 0.5203837153 0.0130384357 32272.1709 77 -154.3940981204 0.296E-03 0.5208187595 0.0130636130 32351.0618 78 -154.3941203969 0.293E-03 0.5210466849 0.0130652729 32837.0005 79 -154.3941281134 0.289E-03 0.5210694732 0.0130667069 33082.6026 80 -154.3941513450 0.286E-03 0.5212162675 0.0130704169 33560.8545 83 -154.3941059672 0.280E-03 0.5207918546 0.0130670227 34107.3568 85 -154.3941243650 0.275E-03 0.5209710977 0.0130679853 34269.7313 87 -154.3941123226 0.269E-03 0.5207738256 0.0130684227 34737.1424 89 -154.3940506755 0.267E-03 0.5203573759 0.0130600177 34877.1600 90 -154.3940525391 0.265E-03 0.5203628311 0.0130608908 34984.0070 91 -154.3940341837 0.262E-03 0.5202900648 0.0130568429 35418.5177 93 -154.3940727672 0.259E-03 0.5205331980 0.0130633055 35696.1527 94 -154.3940470274 0.255E-03 0.5202986579 0.0130613429 36053.9227 98 -154.3940710787 0.245E-03 0.5204879535 0.0130643261 36170.8528 100 -154.3940860734 0.248E-03 0.5205216967 0.0130679303 36537.8410 102 -154.3940776906 0.242E-03 0.5204552488 0.0130668591 37114.8203 105 -154.3942046969 0.249E-03 0.5210714277 0.0130922966 38103.8350 112 -154.3940922039 0.238E-03 0.5204340479 0.0130719282 38312.6444 114 -154.3941024837 0.234E-03 0.5204383925 0.0130747425 38608.8315 115 -154.3940646764 0.235E-03 0.5202070764 0.0130682326 39156.9364 121 -154.3941049421 0.242E-03 0.5204132979 0.0130756230 39167.7178 122 -154.3941287283 0.241E-03 0.5205220793 0.0130803597 39279.0910 123 -154.3941140704 0.239E-03 0.5203740958 0.0130791335 39808.7647 124 -154.3941517897 0.238E-03 0.5206633721 0.0130840676 40226.2036 125 -154.3941865183 0.238E-03 0.5209173483 0.0130888246 40282.4612 126 -154.3941688853 0.237E-03 0.5207301531 0.0130875136 40543.1587 128 -154.3942056291 0.235E-03 0.5209762122 0.0130935646 40743.9342 129 -154.3941909178 0.234E-03 0.5208937110 0.0130908578 41034.5850 132 -154.3941851180 0.231E-03 0.5208005783 0.0130908586 41393.9588 136 -154.3941615382 0.226E-03 0.5205824784 0.0130883384 41816.4395 138 -154.3941739299 0.223E-03 0.5206237999 0.0130914018 42024.0420 139 -154.3941930220 0.219E-03 0.5208415977 0.0130920946 42260.0177 141 -154.3942506684 0.227E-03 0.5211666585 0.0131023102 42660.0116 143 -154.3942323279 0.224E-03 0.5210295961 0.0130999682 42681.9681 144 -154.3942117309 0.224E-03 0.5208759158 0.0130970306 42832.5025 145 -154.3942529492 0.222E-03 0.5211877262 0.0131024885 43046.3656 146 -154.3942629264 0.221E-03 0.5211995760 0.0131051569 43135.1037 147 -154.3942397329 0.221E-03 0.5210213801 0.0131020013 43236.8848 148 -154.3942517280 0.220E-03 0.5210916140 0.0131041437 43642.4197 149 -154.3942492937 0.218E-03 0.5210621482 0.0131038994 43671.0702 150 -154.3942447140 0.217E-03 0.5210075307 0.0131037362 43802.8779 152 -154.3942570526 0.216E-03 0.5210937216 0.0131054838 44200.8239 153 -154.3942924327 0.218E-03 0.5213015489 0.0131117625 44294.7169 154 -154.3943243736 0.219E-03 0.5214979841 0.0131169512 44470.3350 155 -154.3943367320 0.218E-03 0.5215700167 0.0131191133 44661.3828 156 -154.3943484650 0.217E-03 0.5216406701 0.0131210194 44837.6665 157 -154.3943568968 0.216E-03 0.5216814526 0.0131227367 44976.6322 159 -154.3943620577 0.215E-03 0.5216492970 0.0131252714 45696.3210 162 -154.3943545342 0.211E-03 0.5215864935 0.0131247868 45967.2689 165 -154.3943399419 0.208E-03 0.5215223316 0.0131219829 46014.5369 166 -154.3943224239 0.208E-03 0.5213935340 0.0131193893 46067.4045 167 -154.3943213037 0.206E-03 0.5213897594 0.0131190551 46351.3123 168 -154.3943291018 0.205E-03 0.5214109759 0.0131209496 46613.0273 169 -154.3942996159 0.206E-03 0.5212220541 0.0131162335 46858.1131 171 -154.3942866285 0.203E-03 0.5210837604 0.0131155204 47092.2997 172 -154.3942967558 0.202E-03 0.5211575852 0.0131168992 47243.3050 174 -154.3943016805 0.200E-03 0.5212215747 0.0131173358 48032.7666 181 -154.3942685000 0.195E-03 0.5209855938 0.0131120398 48255.6175 182 -154.3942560215 0.195E-03 0.5209281450 0.0131094971 48790.6434 186 -154.3942614958 0.192E-03 0.5209632932 0.0131101620 48843.4526 187 -154.3942758650 0.192E-03 0.5210330505 0.0131129799 49043.8774 190 -154.3942418965 0.191E-03 0.5208178777 0.0131075872 49287.9242 191 -154.3942274362 0.191E-03 0.5207099658 0.0131057966 49734.4917 194 -154.3942231276 0.191E-03 0.5207346682 0.0131039201 49833.1317 195 -154.3942459954 0.191E-03 0.5208670403 0.0131078492 50014.6827 197 -154.3942516112 0.190E-03 0.5209211905 0.0131080567 50432.4091 198 -154.3942545094 0.189E-03 0.5209296589 0.0131086291 50831.4171 207 -154.3942673110 0.183E-03 0.5210326454 0.0131103372 51251.0007 213 -154.3943070217 0.180E-03 0.5213111219 0.0131161670 51517.3350 214 -154.3943004307 0.179E-03 0.5212934214 0.0131145563 51841.5834 216 -154.3942808862 0.177E-03 0.5211956909 0.0131109711 51997.5839 218 -154.3942945326 0.176E-03 0.5212708678 0.0131134726 52178.4856 221 -154.3942876096 0.176E-03 0.5212565238 0.0131118841 52269.6766 222 -154.3942894526 0.175E-03 0.5212596995 0.0131125508 52780.1950 226 -154.3943284138 0.173E-03 0.5214832044 0.0131191109 52793.1802 228 -154.3943123694 0.173E-03 0.5214379737 0.0131155616 53202.0695 229 -154.3943065885 0.173E-03 0.5214176506 0.0131142087 53336.3942 232 -154.3942958975 0.171E-03 0.5213557444 0.0131124908 53657.2946 234 -154.3943014351 0.170E-03 0.5213716448 0.0131139543 53745.4015 235 -154.3943087067 0.169E-03 0.5214156130 0.0131151768 53986.6185 239 -154.3942907461 0.167E-03 0.5213072403 0.0131122736 54088.3289 241 -154.3942910539 0.165E-03 0.5213124652 0.0131121976 54163.7654 242 -154.3942916417 0.164E-03 0.5212960428 0.0131128555 54213.1739 243 -154.3942872842 0.164E-03 0.5212559447 0.0131124561 54284.3095 244 -154.3942763141 0.163E-03 0.5212067580 0.0131103330 54811.5430 248 -154.3942507018 0.162E-03 0.5210173459 0.0131067054 54891.3089 250 -154.3942652518 0.161E-03 0.5210900677 0.0131093526 54910.8447 251 -154.3942727848 0.161E-03 0.5211070229 0.0131113323 55253.8897 253 -154.3942583326 0.160E-03 0.5209943130 0.0131095040 55598.9832 254 -154.3942649534 0.158E-03 0.5210707513 0.0131098231 56401.7851 255 -154.3942675918 0.158E-03 0.5210871032 0.0131104216 56424.7676 259 -154.3942464241 0.156E-03 0.5209419979 0.0131070743 56427.9374 263 -154.3942288211 0.154E-03 0.5208433461 0.0131041094 56696.9510 264 -154.3942313457 0.154E-03 0.5208681785 0.0131043155 57642.2873 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 62.280628 GB ] [ VIRT MEM : 69.172821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 201272.680580 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 9126454 .. >>>>> [ RES MEM : 62.280628 GB ] [ VIRT MEM : 69.172821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 201272.699655 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 9126454 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 9531874 * Number of fragmented tasks 12425 * Number of threads for PT2 33 * Memory (Gb) 104.9982332161814 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2429162968 0.229E-02 0.5279396322 0.0134794755 9262.9039 4 -154.2429061649 0.152E-02 0.5264163350 0.0135031545 9617.9314 5 -154.2429772515 0.116E-02 0.5256726377 0.0135470417 10437.9983 6 -154.2431892792 0.951E-03 0.5294102512 0.0135153888 12474.6107 7 -154.2434069707 0.829E-03 0.5308021979 0.0135533698 12853.9057 8 -154.2431142062 0.769E-03 0.5297581374 0.0134916749 14011.6448 9 -154.2433327913 0.703E-03 0.5301305863 0.0135459667 14493.3188 10 -154.2430833852 0.677E-03 0.5287617491 0.0135001193 15706.8691 12 -154.2428456371 0.616E-03 0.5273682744 0.0134587978 17863.5002 15 -154.2434139110 0.604E-03 0.5310626223 0.0135526168 18682.2236 18 -154.2437711116 0.551E-03 0.5329167521 0.0136191363 19365.1313 19 -154.2436849611 0.484E-03 0.5325579542 0.0136039675 19844.8354 20 -154.2436110807 0.465E-03 0.5318281709 0.0135988485 20810.1420 22 -154.2436399929 0.427E-03 0.5316545989 0.0136125804 20956.0205 23 -154.2436610020 0.408E-03 0.5316926716 0.0136170672 21857.2291 24 -154.2435769550 0.400E-03 0.5310472061 0.0136061289 21993.6863 25 -154.2438223200 0.450E-03 0.5328499296 0.0136434634 22457.3227 26 -154.2436629837 0.462E-03 0.5321200406 0.0136134038 22556.8764 27 -154.2435519449 0.458E-03 0.5316500004 0.0135920454 24084.0383 28 -154.2435904037 0.439E-03 0.5320129428 0.0135968140 25436.3438 29 -154.2435395423 0.427E-03 0.5316555951 0.0135890226 25471.4032 30 -154.2435473217 0.412E-03 0.5314998586 0.0135947344 26009.9522 32 -154.2435734869 0.423E-03 0.5315971616 0.0136009553 26519.0901 33 -154.2436688268 0.421E-03 0.5317787860 0.0136261850 26893.6798 34 -154.2435066874 0.440E-03 0.5307985729 0.0135974426 28801.8062 38 -154.2433793702 0.427E-03 0.5300620733 0.0135726645 28855.9841 39 -154.2432531092 0.429E-03 0.5292275624 0.0135525955 30341.4381 42 -154.2434720048 0.437E-03 0.5303432716 0.0135936218 30857.0367 43 -154.2434911036 0.427E-03 0.5305294224 0.0135950691 31082.5782 44 -154.2433973482 0.418E-03 0.5299810490 0.0135793272 31983.0715 47 -154.2433776633 0.403E-03 0.5298075317 0.0135771262 32382.8055 48 -154.2433769667 0.394E-03 0.5298146293 0.0135765062 32401.3872 49 -154.2434243857 0.389E-03 0.5300900423 0.0135840070 33054.3387 50 -154.2433304649 0.387E-03 0.5295076388 0.0135688612 33174.6111 51 -154.2433846467 0.383E-03 0.5298172496 0.0135783634 33215.7654 52 -154.2435371470 0.399E-03 0.5307345739 0.0136052902 33809.0807 54 -154.2435029807 0.387E-03 0.5307771595 0.0135933211 33941.0807 55 -154.2435034726 0.380E-03 0.5308913875 0.0135907275 34138.4531 56 -154.2435282836 0.374E-03 0.5310472559 0.0135939897 35237.1823 58 -154.2435771813 0.368E-03 0.5312538961 0.0136048991 35283.1466 61 -154.2435518538 0.366E-03 0.5310827950 0.0136000223 35391.2008 62 -154.2435073376 0.363E-03 0.5307263467 0.0135946401 35636.9651 63 -154.2434824382 0.358E-03 0.5306404392 0.0135897199 36022.4810 64 -154.2434525527 0.353E-03 0.5304224336 0.0135850749 36262.0652 65 -154.2434069649 0.351E-03 0.5301458370 0.0135776597 36409.1586 67 -154.2434727160 0.335E-03 0.5305239431 0.0135880271 36559.2811 68 -154.2435446744 0.338E-03 0.5309783278 0.0135997008 36677.9507 69 -154.2435501950 0.333E-03 0.5309617310 0.0136018146 38186.9035 71 -154.2435318813 0.326E-03 0.5308456149 0.0135985556 38344.7043 74 -154.2435522184 0.316E-03 0.5308705563 0.0136045293 38478.3474 75 -154.2435308666 0.312E-03 0.5308206815 0.0135995783 38792.2670 76 -154.2434871466 0.311E-03 0.5305825899 0.0135918450 38986.5199 78 -154.2434839566 0.307E-03 0.5306238872 0.0135905988 39660.2549 80 -154.2435472146 0.302E-03 0.5308968289 0.0136038122 39662.3140 81 -154.2435279564 0.299E-03 0.5306453021 0.0136035723 39932.6527 82 -154.2435614515 0.297E-03 0.5308873285 0.0136085037 40455.7933 85 -154.2435164813 0.293E-03 0.5306086403 0.0136010087 40517.1307 86 -154.2435707651 0.294E-03 0.5309510552 0.0136093933 41084.6186 87 -154.2435223760 0.295E-03 0.5307170210 0.0135997948 41225.2061 89 -154.2435499641 0.296E-03 0.5308779800 0.0136045217 41529.6610 90 -154.2435599190 0.293E-03 0.5309594586 0.0136056892 41695.2592 91 -154.2435628813 0.290E-03 0.5310334952 0.0136046223 42167.2896 92 -154.2435891368 0.288E-03 0.5312051244 0.0136086155 42318.9075 93 -154.2436162721 0.286E-03 0.5313324032 0.0136139273 42419.2644 94 -154.2436887729 0.292E-03 0.5317433060 0.0136266462 42456.8814 95 -154.2437112567 0.290E-03 0.5318542979 0.0136312671 42521.6199 96 -154.2436401246 0.288E-03 0.5313652346 0.0136203064 42977.3487 97 -154.2437262294 0.297E-03 0.5318715496 0.0136356786 43174.6916 98 -154.2436709908 0.300E-03 0.5315367445 0.0136263131 43430.9090 100 -154.2436085382 0.294E-03 0.5312992449 0.0136126603 43732.1262 103 -154.2436424502 0.287E-03 0.5314337574 0.0136200908 43965.8975 104 -154.2436210740 0.280E-03 0.5312167198 0.0136189478 44400.2212 105 -154.2436233795 0.277E-03 0.5311907587 0.0136203839 45353.4329 113 -154.2436272245 0.261E-03 0.5313475444 0.0136166840 46410.8650 120 -154.2436109512 0.250E-03 0.5311899440 0.0136142735 46794.5076 122 -154.2436250693 0.246E-03 0.5313212937 0.0136158420 47166.2344 123 -154.2436177679 0.242E-03 0.5312325758 0.0136155399 48074.7775 126 -154.2435819060 0.238E-03 0.5310388034 0.0136086491 48490.5424 127 -154.2435619822 0.237E-03 0.5309070172 0.0136051019 48676.2845 128 -154.2435709717 0.235E-03 0.5309952983 0.0136059929 49611.1339 136 -154.2435291896 0.225E-03 0.5306795938 0.0136003830 49629.5163 137 -154.2435210788 0.223E-03 0.5305904355 0.0135999027 49998.7967 138 -154.2435410521 0.229E-03 0.5306097724 0.0136061791 50130.0996 139 -154.2435645710 0.228E-03 0.5307053278 0.0136112734 50223.7154 140 -154.2435266677 0.230E-03 0.5304715079 0.0136048694 50313.3474 141 -154.2435509908 0.230E-03 0.5306120356 0.0136087951 50649.1181 142 -154.2435440515 0.228E-03 0.5306209485 0.0136064406 50775.8896 143 -154.2435386698 0.227E-03 0.5305645500 0.0136062924 51229.7024 145 -154.2435592873 0.224E-03 0.5307531154 0.0136078475 51424.2690 146 -154.2435718318 0.223E-03 0.5307718496 0.0136115659 52493.7145 151 -154.2435960446 0.221E-03 0.5309720736 0.0136151342 52673.6600 152 -154.2435769504 0.220E-03 0.5308895865 0.0136110595 52893.0798 153 -154.2435557573 0.220E-03 0.5307498147 0.0136075443 53215.8473 154 -154.2435422756 0.219E-03 0.5306833117 0.0136049599 53609.5900 156 -154.2435570512 0.216E-03 0.5308211939 0.0136061903 53986.9461 159 -154.2435626806 0.212E-03 0.5307397432 0.0136105551 54382.2975 163 -154.2435629968 0.210E-03 0.5307441431 0.0136109205 55645.7165 169 -154.2435466236 0.204E-03 0.5307095729 0.0136070703 55828.5466 170 -154.2435886569 0.207E-03 0.5309760069 0.0136140129 56012.2214 171 -154.2435911224 0.206E-03 0.5309660132 0.0136150733 56184.3138 172 -154.2435951521 0.205E-03 0.5309967251 0.0136156491 56304.4539 173 -154.2435977704 0.202E-03 0.5310057575 0.0136164501 56534.8422 174 -154.2435947425 0.201E-03 0.5310045433 0.0136157951 56748.7998 175 -154.2435815530 0.200E-03 0.5309409229 0.0136131720 56973.9491 177 -154.2435815562 0.199E-03 0.5309196513 0.0136137059 57248.4190 179 -154.2436168488 0.199E-03 0.5311085281 0.0136201840 57367.6798 180 -154.2436181807 0.198E-03 0.5311022806 0.0136206894 57379.0646 181 -154.2436295311 0.197E-03 0.5311423362 0.0136234177 57675.1468 182 -154.2436357003 0.196E-03 0.5311723939 0.0136245786 57852.2386 184 -154.2436379041 0.196E-03 0.5312111106 0.0136247300 57903.2021 185 -154.2436259208 0.195E-03 0.5311279724 0.0136228582 58446.3686 188 -154.2436262692 0.192E-03 0.5312075046 0.0136211860 59113.2566 193 -154.2436539895 0.188E-03 0.5313925996 0.0136258623 59487.1087 195 -154.2437026000 0.192E-03 0.5316926712 0.0136343985 59536.5237 197 -154.2436957583 0.192E-03 0.5316771177 0.0136327643 59928.7336 199 -154.2436871414 0.192E-03 0.5317126576 0.0136293616 60091.7390 202 -154.2437344009 0.199E-03 0.5319498156 0.0136386137 60248.7424 203 -154.2437597704 0.200E-03 0.5320822022 0.0136435735 61061.0833 212 -154.2437469141 0.194E-03 0.5320626124 0.0136402389 61245.9702 213 -154.2437533424 0.193E-03 0.5321000890 0.0136413100 61294.8444 214 -154.2437225534 0.194E-03 0.5318980826 0.0136363426 61356.5052 215 -154.2437211691 0.193E-03 0.5318861133 0.0136363271 61677.8889 216 -154.2437177486 0.193E-03 0.5318489315 0.0136362725 62139.9233 218 -154.2437360635 0.192E-03 0.5319310795 0.0136399503 62164.3879 220 -154.2437504366 0.190E-03 0.5320164958 0.0136422219 62275.8258 221 -154.2437462888 0.189E-03 0.5319824608 0.0136415770 62413.5272 222 -154.2437447335 0.189E-03 0.5319611513 0.0136416922 62663.6802 224 -154.2437465863 0.188E-03 0.5319833562 0.0136417766 63184.0695 229 -154.2437257585 0.186E-03 0.5317898851 0.0136400707 63409.9420 230 -154.2437309550 0.185E-03 0.5318039200 0.0136413835 63562.5130 231 -154.2437296688 0.184E-03 0.5318399212 0.0136403872 64236.4772 236 -154.2437475206 0.185E-03 0.5318966400 0.0136446250 65533.5874 247 -154.2437595544 0.184E-03 0.5319048267 0.0136481597 65779.4461 253 -154.2437547385 0.179E-03 0.5318596751 0.0136474906 66069.9867 256 -154.2437396606 0.178E-03 0.5317833103 0.0136449784 66240.4446 257 -154.2437556047 0.178E-03 0.5318473469 0.0136486883 66438.6216 258 -154.2437670440 0.178E-03 0.5319297557 0.0136504093 66599.1866 259 -154.2437771260 0.178E-03 0.5319861939 0.0136523429 67422.6916 265 -154.2437621068 0.175E-03 0.5319078444 0.0136497905 67433.5693 266 -154.2437569585 0.173E-03 0.5318961799 0.0136483530 67485.1883 267 -154.2437609070 0.172E-03 0.5319220165 0.0136488615 67486.5936 268 -154.2437668792 0.172E-03 0.5319606433 0.0136498064 67684.1296 269 -154.2437602872 0.171E-03 0.5319254507 0.0136486373 67966.0485 270 -154.2437774178 0.172E-03 0.5320453173 0.0136511153 67994.4376 272 -154.2437600547 0.171E-03 0.5319263999 0.0136485120 68246.4436 273 -154.2437553778 0.170E-03 0.5319052006 0.0136475528 68345.3062 275 -154.2437693388 0.169E-03 0.5319637444 0.0136507915 68506.2896 276 -154.2437543738 0.169E-03 0.5318633252 0.0136485239 68516.9987 277 -154.2437380098 0.170E-03 0.5317882714 0.0136453297 68876.4676 279 -154.2437331662 0.167E-03 0.5317946226 0.0136437235 68952.3311 280 -154.2437246367 0.166E-03 0.5317454486 0.0136422323 69009.9369 281 -154.2437487006 0.168E-03 0.5318728110 0.0136467312 69793.4648 290 -154.2437693117 0.163E-03 0.5319629896 0.0136515348 70087.2810 291 -154.2437716821 0.162E-03 0.5319815191 0.0136517942 70110.6350 292 -154.2437724612 0.162E-03 0.5319853782 0.0136518068 70281.6744 293 -154.2437729136 0.161E-03 0.5319713211 0.0136522461 70330.8520 294 -154.2437671459 0.161E-03 0.5319220736 0.0136515733 70373.9298 ========== ================= =========== =============== =============== ================= n_d = 13099732 Using pt2-matching weight in selection # PT2 weight 0.7629816 1.310648 # Total weight 0.7629816 1.398112 .. >>>>> [ RES MEM : 63.054646 GB ] [ VIRT MEM : 67.816193 GB ] <<<<< .. .. >>>>> [ WALL TIME: 271699.580787 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 9198673 .. >>>>> [ RES MEM : 63.054646 GB ] [ VIRT MEM : 67.816193 GB ] <<<<< .. .. >>>>> [ WALL TIME: 271699.600487 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 9198673 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 0.7797946 1.282389 # Total weight 0.7797946 1.367968 * Correlation ratio 0.8867340759188889 Summary at N_det = 9262910 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.31432375 -154.16149282 # Excit. (au) 0.00000000 0.15283093 # Excit. (eV) 0.00000000 4.15874315 # PT2 -0.07989699 0.00015294 -0.08228385 0.00016062 # rPT2 -0.07886372 0.00015096 -0.08117555 0.00015845 # # E+PT2 -154.39422074 0.00015294 -154.24377667 0.00016062 # E+rPT2 -154.39318747 0.00015096 -154.24266837 0.00015845 # Excit. (au) 0.00000000 0.00021629 0.15044407 0.00022179 # Excit. (eV) 0.00000000 0.00588557 4.09379326 0.00603510 # ============ ============================= ============================= N_det = 9262910 N_states = 2 N_sop = 679231 * State 1 < S^2 > = -6.324285996602456E-012 E = -154.314323749302 Variance = 0.520831515141700 PT norm = 0.114463638662842 PT2 = -7.989698582113113E-002 rPT2 = -7.886371931883780E-002 E+PT2 = -154.394220735123 +/- 1.529405834704241E-004 E+rPT2 = -154.393187468621 +/- 1.509626817997031E-004 * State 2 < S^2 > = 2.147634033609718E-010 E = -154.161492815977 Variance = 0.531980220539726 PT norm = 0.116846374341055 PT2 = -8.228384912571440E-002 rPT2 = -8.117555319382939E-002 E+PT2 = -154.243776665103 +/- 1.606178994714248E-004 E+rPT2 = -154.242668369171 +/- 1.584545081563184E-004 ----- Variational Energy difference (au | eV) Delta E = 0.152830933324708 4.15874314575993 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.150444070020125 4.09379326165033 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.150519099449724 4.09583491721893 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -556.187724495655 Vee = 148.805450351011 Vecp = 0.000000000000000E+000 T = 154.229378758726 State 2 --------- Vnn = 98.8385716366158 Ven = -555.514412472336 Vee = 148.257034715802 Vecp = 0.000000000000000E+000 T = 154.257313303941 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0876 -154.40051685 -0.0978 -154.40022965 -0.1120 -154.39849240 -0.1341 -154.39551733 -0.1654 -154.39400960 -0.2026 -154.39411142 -0.2507 -154.39542912 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.0915 -154.25283571 0.14768114 4.01861003 -0.1030 -154.25251274 0.14771691 4.01958338 -0.1166 -154.25076584 0.14772656 4.01984613 -0.1341 -154.24983180 0.14568553 3.96430686 -0.1616 -154.24800867 0.14600093 3.97288933 -0.2054 -154.24668725 0.14742417 4.01161758 -0.2679 -154.24691869 0.14851043 4.04117615 =========== =================== =================== =================== * Number of unique beta determinants 1643622 * Number of unique alpha determinants 1643622 .. >>>>> [ RES MEM : 71.304237 GB ] [ VIRT MEM : 81.048855 GB ] <<<<< .. .. >>>>> [ WALL TIME: 283233.605080 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 22152680 * Number of threads for diagonalization 72 * Memory(Gb) 36.87972166761756 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.3092691023 0.001483 0.427E-02 -154.1587910924 0.002188 0.359E-02 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 83.825161 GB ] [ VIRT MEM : 106.441719 GB ] <<<<< .. .. >>>>> [ WALL TIME: 294690.281854 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 71.116413 GB ] [ VIRT MEM : 80.857227 GB ] <<<<< .. .. >>>>> [ WALL TIME: 294691.615896 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -154.3092691022736 * S^2 of state 1 0.1482634877864326E-02 * Energy of state 2 -154.1587910923836 * S^2 of state 2 0.2188369835556211E-02 * Saved determinants 22152680 Wall time: 82:00:37