Date: 19/02/2021 03:29:03 =============== 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 : 0.019276 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.009890 s ] [ CPU TIME: 2.652238 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.056136 s ] [ CPU TIME: 5.502577 s ] <<<<< .. * N_int 5 MO map initialized: 730632651 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.024757 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.113173 s ] [ CPU TIME: 9.281646 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.024757 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.122495 s ] [ CPU TIME: 9.914346 s ] <<<<< .. AO map initialized : 1318950480 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.034496 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.154567 s ] [ CPU TIME: 12.013498 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.034550 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.158020 s ] [ CPU TIME: 12.238003 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.034580 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.166023 s ] [ CPU TIME: 12.640253 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.034702 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.172327 s ] [ CPU TIME: 12.935165 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.034966 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.176795 s ] [ CPU TIME: 13.225465 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.034966 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.178138 s ] [ CPU TIME: 13.318323 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.036442 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.364625 s ] [ CPU TIME: 23.576003 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.036640 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.367867 s ] [ CPU TIME: 23.792570 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.036663 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.386589 s ] [ CPU TIME: 25.045120 s ] <<<<< .. .. >>>>> [ RES MEM : 0.036667 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.388874 s ] [ CPU TIME: 25.197884 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 : 7998.19958300000 s wall time : 127.264966964722 s ( x 62.8468287365928 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 6.642658 GB ] [ VIRT MEM : 13.274052 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.609052 s ] [ CPU TIME: 8014.145514 s ] <<<<< .. Buffers : 527.9827 MB / core 20.31250 % in 82.0848939418793 s 7355.27925872803 MB 45.93750 % in 144.741263151169 s 7454.13746261597 MB 65.93750 % in 209.941802024841 s 7401.34966278076 MB 95.00000 % in 261.103214025497 s 7373.53506469727 MB Molecular integrals provided: Size of MO map 7373.51976776123 MB Number of MO integrals: 387081243 cpu time : 17387.0142020000 s wall time : 262.721760988235 s ( x 66.1803351827357 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 15.174122 GB ] [ VIRT MEM : 21.803391 GB ] <<<<< .. .. >>>>> [ WALL TIME: 390.179313 s ] [ CPU TIME: 25399.424161 s ] <<<<< .. * mo_label Canonical .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 15.174122 GB ] [ VIRT MEM : 21.803391 GB ] <<<<< .. .. >>>>> [ WALL TIME: 390.197840 s ] [ CPU TIME: 25400.606873 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 100000 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 15.174122 GB ] [ VIRT MEM : 21.803391 GB ] <<<<< .. .. >>>>> [ WALL TIME: 390.206248 s ] [ CPU TIME: 25401.145183 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 15.174122 GB ] [ VIRT MEM : 21.803391 GB ] <<<<< .. .. >>>>> [ WALL TIME: 390.206833 s ] [ CPU TIME: 25401.182603 s ] <<<<< .. .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 15.181641 GB ] [ VIRT MEM : 21.810848 GB ] <<<<< .. .. >>>>> [ WALL TIME: 390.236674 s ] [ CPU TIME: 25403.096482 s ] <<<<< .. .. >>>>> [ RES MEM : 15.181736 GB ] [ VIRT MEM : 21.811016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 390.284244 s ] [ CPU TIME: 25406.241633 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 15.181736 GB ] [ VIRT MEM : 21.811016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 390.284924 s ] [ CPU TIME: 25406.288825 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 15.181736 GB ] [ VIRT MEM : 21.818474 GB ] <<<<< .. .. >>>>> [ WALL TIME: 390.285874 s ] [ CPU TIME: 25406.354907 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 15.223408 GB ] [ VIRT MEM : 21.865395 GB ] <<<<< .. .. >>>>> [ WALL TIME: 390.291939 s ] [ CPU TIME: 25406.748873 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 15.223408 GB ] [ VIRT MEM : 21.865395 GB ] <<<<< .. .. >>>>> [ WALL TIME: 390.292603 s ] [ CPU TIME: 25406.795578 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 15.223408 GB ] [ VIRT MEM : 21.865395 GB ] <<<<< .. .. >>>>> [ WALL TIME: 390.294226 s ] [ CPU TIME: 25406.907469 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 15.223408 GB ] [ VIRT MEM : 21.865395 GB ] <<<<< .. .. >>>>> [ WALL TIME: 390.294838 s ] [ CPU TIME: 25406.949634 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 17.410027 GB ] [ VIRT MEM : 24.053879 GB ] <<<<< .. .. >>>>> [ WALL TIME: 406.311450 s ] [ CPU TIME: 25488.440048 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 17.410027 GB ] [ VIRT MEM : 24.053879 GB ] <<<<< .. .. >>>>> [ WALL TIME: 406.313318 s ] [ CPU TIME: 25488.440978 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 17.412167 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< .. .. >>>>> [ WALL TIME: 406.358180 s ] [ CPU TIME: 25490.559736 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 17.412167 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< .. .. >>>>> [ WALL TIME: 406.359142 s ] [ CPU TIME: 25490.626889 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 17.412556 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< .. .. >>>>> [ WALL TIME: 406.421625 s ] [ CPU TIME: 25495.018042 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 17.412556 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< .. .. >>>>> [ WALL TIME: 406.434374 s ] [ CPU TIME: 25495.920631 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 17.412556 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< .. .. >>>>> [ WALL TIME: 406.547168 s ] [ CPU TIME: 25503.986443 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 17.412556 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< .. .. >>>>> [ WALL TIME: 406.549093 s ] [ CPU TIME: 25504.123864 s ] <<<<< .. .. >>>>> [ RES MEM : 17.412556 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< .. .. >>>>> [ WALL TIME: 406.566094 s ] [ CPU TIME: 25505.328413 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 17.412556 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< .. .. >>>>> [ WALL TIME: 406.578098 s ] [ CPU TIME: 25506.178943 s ] <<<<< .. .. >>>>> [ RES MEM : 17.412556 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< .. .. >>>>> [ WALL TIME: 406.578333 s ] [ CPU TIME: 25506.197270 s ] <<<<< .. * Nuclear repulsion energy 98.83857163661575 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 17.412556 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< .. .. >>>>> [ WALL TIME: 406.584088 s ] [ CPU TIME: 25506.603866 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 17.422981 GB ] [ VIRT MEM : 24.129055 GB ] <<<<< .. .. >>>>> [ WALL TIME: 406.652659 s ] [ CPU TIME: 25511.459808 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 17.422981 GB ] [ VIRT MEM : 24.129055 GB ] <<<<< .. .. >>>>> [ WALL TIME: 406.653324 s ] [ CPU TIME: 25511.507284 s ] <<<<< .. * Target maximum memory (GB) 170 * Number of occupation patterns 1 .. >>>>> [ RES MEM : 17.422981 GB ] [ VIRT MEM : 24.138012 GB ] <<<<< .. .. >>>>> [ WALL TIME: 406.654500 s ] [ CPU TIME: 25511.570940 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 17.422981 GB ] [ VIRT MEM : 24.138012 GB ] <<<<< .. .. >>>>> [ WALL TIME: 406.656009 s ] [ CPU TIME: 25511.676822 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 17.422981 GB ] [ VIRT MEM : 24.138012 GB ] <<<<< .. .. >>>>> [ WALL TIME: 406.679499 s ] [ CPU TIME: 25513.317639 s ] <<<<< .. .. >>>>> [ RES MEM : 17.423424 GB ] [ VIRT MEM : 24.138012 GB ] <<<<< .. .. >>>>> [ WALL TIME: 406.680198 s ] [ CPU TIME: 25513.360976 s ] <<<<< .. * Energy of state 1 -153.6969169887053 * 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 : 17.423424 GB ] [ VIRT MEM : 24.153141 GB ] <<<<< .. .. >>>>> [ WALL TIME: 406.683891 s ] [ CPU TIME: 25513.621641 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 : 17.423424 GB ] [ VIRT MEM : 24.153141 GB ] <<<<< .. .. >>>>> [ WALL TIME: 406.684767 s ] [ CPU TIME: 25513.683949 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 17.423424 GB ] [ VIRT MEM : 24.153141 GB ] <<<<< .. .. >>>>> [ WALL TIME: 406.686080 s ] [ CPU TIME: 25513.776397 s ] <<<<< .. .. >>>>> [ RES MEM : 17.423424 GB ] [ VIRT MEM : 24.153141 GB ] <<<<< .. .. >>>>> [ WALL TIME: 406.686415 s ] [ CPU TIME: 25513.800539 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 17.423424 GB ] [ VIRT MEM : 24.153141 GB ] <<<<< .. .. >>>>> [ WALL TIME: 406.686684 s ] [ CPU TIME: 25513.819704 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 4 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.6969169887053 * 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 : 17.425976 GB ] [ VIRT MEM : 24.173965 GB ] <<<<< .. .. >>>>> [ WALL TIME: 406.739636 s ] [ CPU TIME: 25516.854350 s ] <<<<< .. n_d = 4 .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 17.427319 GB ] [ VIRT MEM : 24.175106 GB ] <<<<< .. .. >>>>> [ WALL TIME: 422.745017 s ] [ CPU TIME: 25545.037837 s ] <<<<< .. .. >>>>> [ RES MEM : 17.427319 GB ] [ VIRT MEM : 24.175106 GB ] <<<<< .. .. >>>>> [ WALL TIME: 422.751590 s ] [ CPU TIME: 25545.487253 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Saved determinants 8 * 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 : 17.427567 GB ] [ VIRT MEM : 24.175110 GB ] <<<<< .. .. >>>>> [ WALL TIME: 422.817150 s ] [ CPU TIME: 25549.966708 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 0.1302440223011556E-10 Summary at N_det = 8 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.69691699 98.83857164 # Excit. (au) 0.00000000 252.53548863 # Excit. (eV) 0.00000000 6871.84334699 # PT2 -0.74018716 0.00000000 0.00000000 0.00000000 # rPT2 -0.55645824 0.00000000 0.00000000 0.00000000 # # E+PT2 -154.43710415 0.00000000 98.83857164 0.00000000 # E+rPT2 -154.25337523 0.00000000 98.83857164 0.00000000 # Excit. (au) 0.00000000 0.00000000 253.27567579 0.00000000 # Excit. (eV) 0.00000000 0.00000000 6891.98487345 0.00000000 # ============ ============================= ============================= N_det = 8 N_states = 2 N_sop = 3 * State 1 < S^2 > = 0.000000000000000E+000 E = -153.696916988705 Variance = 2.44761685272908 PT norm = 0.574609073292995 PT2 = -0.740187162278630 rPT2 = -0.556458237131265 E+PT2 = -154.437104150984 +/- 0.000000000000000E+000 E+rPT2 = -154.253375225837 +/- 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 = 252.535488625321 6871.84334699013 ----- Variational + perturbative Energy difference (au | eV) Delta E = 253.275675787600 6891.98487345170 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 253.091946862452 6886.98535279504 .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 17.427567 GB ] [ VIRT MEM : 24.175110 GB ] <<<<< .. .. >>>>> [ WALL TIME: 422.818913 s ] [ CPU TIME: 25550.088228 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 = -555.304450915036 Vee = 149.356482086955 Vecp = 0.000000000000000E+000 T = 153.412480202760 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 : 17.587158 GB ] [ VIRT MEM : 24.340496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 422.877062 s ] [ CPU TIME: 25554.043703 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 17.587158 GB ] [ VIRT MEM : 24.340496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 422.880345 s ] [ CPU TIME: 25554.260083 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 17.587158 GB ] [ VIRT MEM : 24.340496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 422.883252 s ] [ CPU TIME: 25554.454470 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 17.587395 GB ] [ VIRT MEM : 24.340496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 422.906079 s ] [ CPU TIME: 25556.003901 s ] <<<<< .. * Energy of state 1 -153.7071385556125 * S^2 of state 1 -0.7285693680571119E-18 * Energy of state 2 -153.1213208287538 * S^2 of state 2 -0.7502962070850441E-16 * Saved determinants 8 -------------------------------------------------------------------------------- * 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 0.4927193 .. >>>>> [ RES MEM : 17.587559 GB ] [ VIRT MEM : 24.340496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 422.980049 s ] [ CPU TIME: 25561.098439 s ] <<<<< .. * Number of generators 8 .. >>>>> [ RES MEM : 17.587559 GB ] [ VIRT MEM : 24.340496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 422.980380 s ] [ CPU TIME: 25561.122555 s ] <<<<< .. * Number of selectors 8 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7071385556125 * PT2 Energy denominator -153.1213208287538 .. >>>>> [ RES MEM : 17.596367 GB ] [ VIRT MEM : 24.349453 GB ] <<<<< .. .. >>>>> [ WALL TIME: 422.992262 s ] [ CPU TIME: 25561.961750 s ] <<<<< .. * Number of generators 8 .. >>>>> [ RES MEM : 17.596367 GB ] [ VIRT MEM : 24.349453 GB ] <<<<< .. .. >>>>> [ WALL TIME: 422.992540 s ] [ CPU TIME: 25561.982078 s ] <<<<< .. * Number of selectors 8 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 8 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8195927798748016E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3562817520 0.864E-01 2.3477908323 0.2567235403 5.6441 7 -154.4290952782 0.00 2.4301629202 0.3113955981 5.6442 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 17.604538 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< .. .. >>>>> [ WALL TIME: 428.668542 s ] [ CPU TIME: 25619.984130 s ] <<<<< .. * Number of generators 8 .. >>>>> [ RES MEM : 17.604538 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< .. .. >>>>> [ WALL TIME: 428.668744 s ] [ CPU TIME: 25619.985332 s ] <<<<< .. * Number of selectors 8 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 8 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8195927798748016E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -153.9452375071 0.140 2.3551815751 1.5651111067 5.6762 6 -154.0325530493 0.00 2.4037200073 2.0715225170 5.6763 ========== ================= =========== =============== =============== ================= n_d = 11 Using pt2-matching weight in selection # PT2 weight 2.250000 0.2500000 # Total weight 2.250000 0.4927193 .. >>>>> [ RES MEM : 17.604794 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< .. .. >>>>> [ WALL TIME: 434.376437 s ] [ CPU TIME: 25679.044213 s ] <<<<< .. * Number of generators 8 .. >>>>> [ RES MEM : 17.604794 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< .. .. >>>>> [ WALL TIME: 434.376713 s ] [ CPU TIME: 25679.063647 s ] <<<<< .. * Number of selectors 8 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 3.375000 0.1250000 # Total weight 3.375000 0.2463597 * Correlation ratio 0.1822848026293496E-01 Summary at N_det = 8 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.70713856 -153.12132083 # Excit. (au) 0.00000000 0.58581773 # Excit. (eV) 0.00000000 15.94091853 # PT2 -0.72195672 0.00000000 -0.91123222 0.00000000 # rPT2 -0.55052550 0.00000000 -0.29667118 0.00000000 # # E+PT2 -154.42909528 0.00000000 -154.03255305 0.00000000 # E+rPT2 -154.25766406 0.00000000 -153.41799201 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.39654223 0.00000000 # Excit. (eV) 0.00000000 0.00000000 10.79046788 0.00000000 # ============ ============================= ============================= N_det = 8 N_states = 2 N_sop = 3 * State 1 < S^2 > = -7.285693680571119E-019 E = -153.707138555612 Variance = 2.43016292016366 PT norm = 0.558028312955426 PT2 = -0.721956722550193 rPT2 = -0.550525503988483 E+PT2 = -154.429095278163 +/- 0.000000000000000E+000 E+rPT2 = -154.257664059601 +/- 0.000000000000000E+000 * State 2 < S^2 > = -7.502962070850441E-017 E = -153.121320828754 Variance = 2.40372000734428 PT norm = 1.43927847096872 PT2 = -0.911232220525930 rPT2 = -0.296671183585432 E+PT2 = -154.032553049280 +/- 0.000000000000000E+000 E+rPT2 = -153.417992012339 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 0.585817726858636 15.9409185250598 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.396542228882899 10.7904678751609 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.839672047261701 22.8486491266573 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.222741488158 Vee = 149.271731497462 Vecp = 0.000000000000000E+000 T = 153.405299798468 State 2 --------- Vnn = 98.8385716366158 Ven = -549.520362015900 Vee = 144.651662642167 Vecp = 0.000000000000000E+000 T = 152.908806908363 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5565 -154.65564460 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== 0.0000 98.83857164 253.49421624 6897.93166442 =========== =================== =================== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 17.604942 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< .. .. >>>>> [ WALL TIME: 434.486428 s ] [ CPU TIME: 25686.417199 s ] <<<<< .. * Energy of state 1 -153.7172576632286 * S^2 of state 1 0.1709934898157064E-25 * Energy of state 2 -153.2106073886800 * S^2 of state 2 -0.2500834026833288E-16 * Saved determinants 19 -------------------------------------------------------------------------------- * Number of unique beta determinants 11 * Number of unique alpha determinants 11 Using pt2-matching weight in selection # PT2 weight 3.375000 0.1250000 # Total weight 3.375000 0.3321094 .. >>>>> [ RES MEM : 17.605122 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< .. .. >>>>> [ WALL TIME: 434.572070 s ] [ CPU TIME: 25692.189060 s ] <<<<< .. * Number of generators 19 .. >>>>> [ RES MEM : 17.605122 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< .. .. >>>>> [ WALL TIME: 434.572356 s ] [ CPU TIME: 25692.209538 s ] <<<<< .. * Number of selectors 19 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7172576632286 * PT2 Energy denominator -153.2106073886800 .. >>>>> [ RES MEM : 17.605122 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< .. .. >>>>> [ WALL TIME: 434.578348 s ] [ CPU TIME: 25692.615324 s ] <<<<< .. * Number of generators 19 .. >>>>> [ RES MEM : 17.605122 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< .. .. >>>>> [ WALL TIME: 434.578629 s ] [ CPU TIME: 25692.635007 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 -154.3245898439 0.114 2.2752001550 0.2279817458 8.0950 18 -154.4190011212 0.00 2.4115487128 0.2884078174 8.0953 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 17.607845 GB ] [ VIRT MEM : 24.360500 GB ] <<<<< .. .. >>>>> [ WALL TIME: 442.701863 s ] [ CPU TIME: 25815.769494 s ] <<<<< .. * Number of generators 19 .. >>>>> [ RES MEM : 17.607845 GB ] [ VIRT MEM : 24.360500 GB ] <<<<< .. .. >>>>> [ WALL TIME: 442.702065 s ] [ CPU TIME: 25815.770075 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 -153.8245618418 0.955E-01 2.2827380409 0.8739971728 8.0078 16 -153.9401658343 0.00 2.4073812606 1.1560642322 8.0081 ========== ================= =========== =============== =============== ================= n_d = 26 Using pt2-matching weight in selection # PT2 weight 3.375000 0.1250000 # Total weight 3.375000 0.3321094 .. >>>>> [ RES MEM : 17.614075 GB ] [ VIRT MEM : 24.368320 GB ] <<<<< .. .. >>>>> [ WALL TIME: 450.740849 s ] [ CPU TIME: 25938.592615 s ] <<<<< .. * Number of generators 19 .. >>>>> [ RES MEM : 17.614075 GB ] [ VIRT MEM : 24.368320 GB ] <<<<< .. .. >>>>> [ WALL TIME: 450.741131 s ] [ CPU TIME: 25938.612726 s ] <<<<< .. * Number of selectors 19 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 3.375000 0.1250000 # Total weight 3.375000 0.3321094 * Correlation ratio 0.3600118766839860E-01 Summary at N_det = 19 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.71725766 -153.21060739 # Excit. (au) 0.00000000 0.50665027 # Excit. (eV) 0.00000000 13.78666158 # PT2 -0.70174346 0.00000000 -0.72955845 0.00000000 # rPT2 -0.54465942 0.00000000 -0.33837510 0.00000000 # # E+PT2 -154.41900112 0.00000000 -153.94016583 0.00000000 # E+rPT2 -154.26191709 0.00000000 -153.54898249 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.47883529 0.00000000 # Excit. (eV) 0.00000000 0.00000000 13.02977692 0.00000000 # ============ ============================= ============================= N_det = 19 N_states = 2 N_sop = 7 * State 1 < S^2 > = 1.709934898157064E-026 E = -153.717257663229 Variance = 2.41154871279313 PT norm = 0.537036141641526 PT2 = -0.701743457953614 rPT2 = -0.544659422630495 E+PT2 = -154.419001121182 +/- 0.000000000000000E+000 E+rPT2 = -154.261917085859 +/- 0.000000000000000E+000 * State 2 < S^2 > = -2.500834026833288E-017 E = -153.210607388680 Variance = 2.40738126060953 PT norm = 1.07520427465721 PT2 = -0.729558445599090 rPT2 = -0.338375097870227 E+PT2 = -153.940165834279 +/- 0.000000000000000E+000 E+rPT2 = -153.548982486550 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 0.506650274548520 13.7866615791674 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.478835286903043 13.0297769177732 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.712934599308795 19.3999461611036 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.190131662766 Vee = 149.226102642679 Vecp = 0.000000000000000E+000 T = 153.408199720242 State 2 --------- Vnn = 98.8385716366158 Ven = -551.519636544093 Vee = 146.239095898056 Vecp = 0.000000000000000E+000 T = 153.231361620741 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5505 -154.65680606 -0.5565 -154.65622510 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.2967 -152.48615864 2.17064741 59.06634776 0.0000 96.69851494 251.35474004 6839.71352903 =========== =================== =================== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 17.615997 GB ] [ VIRT MEM : 24.368320 GB ] <<<<< .. .. >>>>> [ WALL TIME: 450.820807 s ] [ CPU TIME: 25943.866699 s ] <<<<< .. * Energy of state 1 -153.7272095898123 * S^2 of state 1 -0.5514947151012142E-18 * Energy of state 2 -153.2649513789810 * S^2 of state 2 0.4270232945064765E-16 * Saved determinants 34 -------------------------------------------------------------------------------- * Number of unique beta determinants 15 * Number of unique alpha determinants 15 Using pt2-matching weight in selection # PT2 weight 3.375000 0.1250000 # Total weight 3.375000 0.4650434 .. >>>>> [ RES MEM : 17.616127 GB ] [ VIRT MEM : 24.368320 GB ] <<<<< .. .. >>>>> [ WALL TIME: 450.916250 s ] [ CPU TIME: 25950.423551 s ] <<<<< .. * Number of generators 34 .. >>>>> [ RES MEM : 17.616127 GB ] [ VIRT MEM : 24.368320 GB ] <<<<< .. .. >>>>> [ WALL TIME: 450.916536 s ] [ CPU TIME: 25950.444326 s ] <<<<< .. * Number of selectors 34 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7272095898123 * PT2 Energy denominator -153.2649513789810 .. >>>>> [ RES MEM : 17.616127 GB ] [ VIRT MEM : 24.368320 GB ] <<<<< .. .. >>>>> [ WALL TIME: 450.921793 s ] [ CPU TIME: 25950.810994 s ] <<<<< .. * Number of generators 34 .. >>>>> [ RES MEM : 17.616127 GB ] [ VIRT MEM : 24.368320 GB ] <<<<< .. .. >>>>> [ WALL TIME: 450.922072 s ] [ CPU TIME: 25950.831892 s ] <<<<< .. * Number of selectors 34 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 34 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8258638225495815E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3163735662 0.116 2.2526660984 0.2139819593 10.0453 33 -154.4097133922 0.00 2.3923000968 0.2704050013 10.0458 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 17.626713 GB ] [ VIRT MEM : 24.376141 GB ] <<<<< .. .. >>>>> [ WALL TIME: 461.016985 s ] [ CPU TIME: 26166.433577 s ] <<<<< .. * Number of generators 34 .. >>>>> [ RES MEM : 17.626713 GB ] [ VIRT MEM : 24.376141 GB ] <<<<< .. .. >>>>> [ WALL TIME: 461.017233 s ] [ CPU TIME: 26166.448543 s ] <<<<< .. * Number of selectors 34 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 34 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8258638225495815E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -153.6811772443 0.157 2.2631952288 2.8409997028 10.0681 28 -153.7972076274 0.00 2.3852949946 2.3676079790 10.0685 ========== ================= =========== =============== =============== ================= n_d = 48 Using pt2-matching weight in selection # PT2 weight 3.375000 0.1250000 # Total weight 3.375000 0.4650434 .. >>>>> [ RES MEM : 17.631805 GB ] [ VIRT MEM : 24.380051 GB ] <<<<< .. .. >>>>> [ WALL TIME: 471.202941 s ] [ CPU TIME: 26382.851789 s ] <<<<< .. * Number of generators 34 .. >>>>> [ RES MEM : 17.631805 GB ] [ VIRT MEM : 24.380051 GB ] <<<<< .. .. >>>>> [ WALL TIME: 471.203191 s ] [ CPU TIME: 26382.870536 s ] <<<<< .. * Number of selectors 34 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 3.375000 0.1250000 # Total weight 3.375000 0.4650434 * Correlation ratio 0.5337660174889527E-01 Summary at N_det = 34 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.72720959 -153.26495138 # Excit. (au) 0.00000000 0.46225821 # Excit. (eV) 0.00000000 12.57869153 # PT2 -0.68250380 0.00000000 -0.53225625 0.00000000 # rPT2 -0.53723325 0.00000000 -0.15805172 0.00000000 # # E+PT2 -154.40971339 0.00000000 -153.79720763 0.00000000 # E+rPT2 -154.26444284 0.00000000 -153.42300310 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.61250576 0.00000000 # Excit. (eV) 0.00000000 0.00000000 16.66713731 0.00000000 # ============ ============================= ============================= N_det = 34 N_states = 2 N_sop = 14 * State 1 < S^2 > = -5.514947151012142E-019 E = -153.727209589812 Variance = 2.39230009684912 PT norm = 0.520004808916319 PT2 = -0.682503802358305 rPT2 = -0.537233245824756 E+PT2 = -154.409713392171 +/- 0.000000000000000E+000 E+rPT2 = -154.264442835637 +/- 0.000000000000000E+000 * State 2 < S^2 > = 4.270232945064765E-017 E = -153.264951378981 Variance = 2.38529499459150 PT norm = 1.53870334340186 PT2 = -0.532256248461150 rPT2 = -0.158051724482439 E+PT2 = -153.797207627442 +/- 0.000000000000000E+000 E+rPT2 = -153.423003103463 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 0.462258210831294 12.5786915256317 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.612505764728448 16.6671373091135 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.841439732173598 22.8967503019317 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.196889784704 Vee = 149.209356068907 Vecp = 0.000000000000000E+000 T = 153.421752489369 State 2 --------- Vnn = 98.8385716366158 Ven = -552.275952218522 Vee = 146.742768690864 Vecp = 0.000000000000000E+000 T = 153.429660512061 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5447 -154.44716361 -0.5505 -154.53481904 -0.5565 -154.57867311 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.3384 -153.31258337 1.13458024 30.87351283 -0.2967 -153.32743646 1.20738258 32.85456631 0.0000 50.84793094 205.42660405 5589.94480351 =========== =================== =================== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 17.633129 GB ] [ VIRT MEM : 24.384579 GB ] <<<<< .. .. >>>>> [ WALL TIME: 471.335282 s ] [ CPU TIME: 26391.874499 s ] <<<<< .. * Energy of state 1 -153.7341496700100 * S^2 of state 1 0.1746989556930181E-18 * Energy of state 2 -153.2937771155687 * S^2 of state 2 -0.1814383759317986E-16 * Saved determinants 66 -------------------------------------------------------------------------------- * Number of unique beta determinants 23 * Number of unique alpha determinants 23 Using pt2-matching weight in selection # PT2 weight 3.375000 0.1250000 # Total weight 3.375000 0.5570285 .. >>>>> [ RES MEM : 17.633282 GB ] [ VIRT MEM : 24.384762 GB ] <<<<< .. .. >>>>> [ WALL TIME: 471.390820 s ] [ CPU TIME: 26395.640349 s ] <<<<< .. * Number of generators 66 .. >>>>> [ RES MEM : 17.633282 GB ] [ VIRT MEM : 24.384762 GB ] <<<<< .. .. >>>>> [ WALL TIME: 471.391102 s ] [ CPU TIME: 26395.661514 s ] <<<<< .. * Number of selectors 66 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7341496700100 * PT2 Energy denominator -153.2937771155687 .. >>>>> [ RES MEM : 17.633282 GB ] [ VIRT MEM : 24.384762 GB ] <<<<< .. .. >>>>> [ WALL TIME: 471.396178 s ] [ CPU TIME: 26396.020162 s ] <<<<< .. * Number of generators 66 .. >>>>> [ RES MEM : 17.633282 GB ] [ VIRT MEM : 24.384762 GB ] <<<<< .. .. >>>>> [ WALL TIME: 471.396451 s ] [ CPU TIME: 26396.040067 s ] <<<<< .. * Number of selectors 66 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 66 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8335802637040615E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3202730721 0.107 2.2390682909 0.2108427622 12.9086 64 -154.4045091806 0.00 2.3791599541 0.2609349662 12.9095 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 17.645672 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< .. .. >>>>> [ WALL TIME: 484.363258 s ] [ CPU TIME: 26965.015604 s ] <<<<< .. * Number of generators 66 .. >>>>> [ RES MEM : 17.645672 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< .. .. >>>>> [ WALL TIME: 484.363541 s ] [ CPU TIME: 26965.032085 s ] <<<<< .. * Number of selectors 66 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 66 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8335802637040615E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.0181625372 0.298 2.2610088551 2.7692159721 13.0056 58 -154.0457216421 0.00 2.3792037659 1.9334954552 13.0065 ========== ================= =========== =============== =============== ================= n_d = 93 Using pt2-matching weight in selection # PT2 weight 3.375000 0.1250000 # Total weight 3.375000 0.5570285 .. >>>>> [ RES MEM : 17.645672 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.421575 s ] [ CPU TIME: 27536.584937 s ] <<<<< .. * Number of generators 66 .. >>>>> [ RES MEM : 17.645672 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.421866 s ] [ CPU TIME: 27536.603488 s ] <<<<< .. * Number of selectors 66 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 3.375000 0.1250000 # Total weight 3.375000 0.5570285 * Correlation ratio 0.6545029813221290E-01 Summary at N_det = 66 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.73414967 -153.29377712 # Excit. (au) 0.00000000 0.44037255 # Excit. (eV) 0.00000000 11.98315225 # PT2 -0.67035951 0.00000000 -0.75194453 0.00000000 # rPT2 -0.53163686 0.00000000 -0.25633056 0.00000000 # # E+PT2 -154.40450918 0.00000000 -154.04572164 0.00000000 # E+rPT2 -154.26578653 0.00000000 -153.55010767 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.35878754 0.00000000 # Excit. (eV) 0.00000000 0.00000000 9.76311002 0.00000000 # ============ ============================= ============================= N_det = 66 N_states = 2 N_sop = 23 * State 1 < S^2 > = 1.746989556930181E-019 E = -153.734149670010 Variance = 2.37915995414878 PT norm = 0.510817938395733 PT2 = -0.670359510610562 rPT2 = -0.531636863586838 E+PT2 = -154.404509180621 +/- 0.000000000000000E+000 E+rPT2 = -154.265786533597 +/- 0.000000000000000E+000 * State 2 < S^2 > = -1.814383759317986E-017 E = -153.293777115569 Variance = 2.37920376592735 PT norm = 1.39050187169387 PT2 = -0.751944526512747 rPT2 = -0.256330557861915 E+PT2 = -154.045721642081 +/- 0.000000000000000E+000 E+rPT2 = -153.550107673431 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 0.440372554441240 11.9831522488466 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.358787538539054 9.76311002114479 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.715678860166150 19.4746213317803 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.222234888670 Vee = 149.214052284690 Vecp = 0.000000000000000E+000 T = 153.435461297354 State 2 --------- Vnn = 98.8385716366158 Ven = -552.930405976427 Vee = 147.230107595458 Vecp = 0.000000000000000E+000 T = 153.567949628785 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5372 -154.39343317 -0.5447 -154.42508718 -0.5505 -154.48908231 -0.5565 -154.53274096 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1581 -153.21859392 1.17483925 31.96901693 -0.3384 -153.32719682 1.09789036 29.87513011 -0.2967 -153.35820736 1.13087495 30.77268681 0.0000 49.40102114 203.93376210 5549.32248897 =========== =================== =================== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 17.646809 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.522162 s ] [ CPU TIME: 27543.048475 s ] <<<<< .. * Energy of state 1 -153.7451150210113 * S^2 of state 1 0.3293774112810161E-18 * Energy of state 2 -153.4467216197652 * S^2 of state 2 0.7237508854591495E-18 * Saved determinants 131 -------------------------------------------------------------------------------- * Number of unique beta determinants 44 * Number of unique alpha determinants 44 Using pt2-matching weight in selection # PT2 weight 3.375000 0.1250000 # Total weight 3.375000 0.4965545 .. >>>>> [ RES MEM : 17.647881 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.629683 s ] [ CPU TIME: 27550.287346 s ] <<<<< .. * Number of generators 131 .. >>>>> [ RES MEM : 17.647881 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.629982 s ] [ CPU TIME: 27550.308787 s ] <<<<< .. * Number of selectors 131 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7451150210113 * PT2 Energy denominator -153.4467216197652 .. >>>>> [ RES MEM : 17.647881 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.635189 s ] [ CPU TIME: 27550.671906 s ] <<<<< .. * Number of generators 131 .. >>>>> [ RES MEM : 17.647881 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< .. .. >>>>> [ WALL TIME: 497.635465 s ] [ CPU TIME: 27550.691649 s ] <<<<< .. * Number of selectors 131 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 131 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8492562312632800E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3009992888 0.124 2.1806117391 0.1964399294 16.5688 99 -154.3934371481 0.611E-02 2.3500883046 0.2468625030 20.0213 127 -154.3988285890 0.00 2.3594462701 0.2497805217 20.0217 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 17.648804 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< .. .. >>>>> [ WALL TIME: 517.708495 s ] [ CPU TIME: 28729.764562 s ] <<<<< .. * Number of generators 131 .. >>>>> [ RES MEM : 17.648804 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< .. .. >>>>> [ WALL TIME: 517.708743 s ] [ CPU TIME: 28729.779909 s ] <<<<< .. * Number of selectors 131 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 131 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8492562312632800E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1590712127 0.326 2.2831896091 1.5984359203 15.5589 89 -154.1569692302 0.359E-01 2.3244944183 1.3000752031 17.0404 116 -154.1392381189 0.296E-01 2.3127913305 1.1541977807 18.0631 118 -154.1375775062 0.291E-01 2.3128686514 1.1381346935 19.1466 124 -154.1499820165 0.00 2.3362774123 1.1991543376 19.1467 ========== ================= =========== =============== =============== ================= n_d = 185 Using pt2-matching weight in selection # PT2 weight 3.375000 0.1250000 # Total weight 3.375000 0.4965545 .. >>>>> [ RES MEM : 17.649055 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< .. .. >>>>> [ WALL TIME: 536.889441 s ] [ CPU TIME: 29920.485161 s ] <<<<< .. * Number of generators 131 .. >>>>> [ RES MEM : 17.649055 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< .. .. >>>>> [ WALL TIME: 536.889722 s ] [ CPU TIME: 29920.503589 s ] <<<<< .. * Number of selectors 131 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 3.375000 0.1250000 # Total weight 3.375000 0.4965545 * Correlation ratio 0.8437133868231732E-01 Summary at N_det = 131 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.74511502 -153.44672162 # Excit. (au) 0.00000000 0.29839340 # Excit. (eV) 0.00000000 8.11970120 # PT2 -0.65371357 0.00000000 -0.70326040 0.00000000 # rPT2 -0.52306270 0.00000000 -0.31978674 0.00000000 # # E+PT2 -154.39882859 0.00000000 -154.14998202 0.00000000 # E+rPT2 -154.26817772 0.00000000 -153.76650836 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.24884657 0.00000000 # Excit. (eV) 0.00000000 0.00000000 6.77146279 0.00000000 # ============ ============================= ============================= N_det = 131 N_states = 2 N_sop = 47 * State 1 < S^2 > = 3.293774112810161E-019 E = -153.745115021011 Variance = 2.35944627014396 PT norm = 0.499780473506615 PT2 = -0.653713568034400 rPT2 = -0.523062695157051 E+PT2 = -154.398828589046 +/- 0.000000000000000E+000 E+rPT2 = -154.268177716168 +/- 0.000000000000000E+000 * State 2 < S^2 > = 7.237508854591495E-019 E = -153.446721619765 Variance = 2.33627741234001 PT norm = 1.09505905665202 PT2 = -0.703260396743214 rPT2 = -0.319786740172543 E+PT2 = -154.149982016508 +/- 0.000000000000000E+000 E+rPT2 = -153.766508359938 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 0.298393401246074 8.11970119645588 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.248846572537259 6.77146278814138 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.501669356230593 13.6511238351803 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.238260339439 Vee = 149.203430739633 Vecp = 0.000000000000000E+000 T = 153.451142942179 State 2 --------- Vnn = 98.8385716366158 Ven = -552.341420319846 Vee = 146.779802703843 Vecp = 0.000000000000000E+000 T = 153.276324359622 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5316 -154.41405057 -0.5372 -154.40667459 -0.5447 -154.41796546 -0.5505 -154.45885909 -0.5565 -154.49533784 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.2563 -152.67595946 1.73809111 47.29588666 -0.1581 -153.07757032 1.32910427 36.16678354 -0.3384 -153.23338378 1.18458168 32.23412189 -0.2967 -153.25331480 1.20554429 32.80454387 0.0000 46.92669417 201.42203200 5480.97480513 =========== =================== =================== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 17.697453 GB ] [ VIRT MEM : 24.465179 GB ] <<<<< .. .. >>>>> [ WALL TIME: 537.050921 s ] [ CPU TIME: 29931.166228 s ] <<<<< .. * Energy of state 1 -153.7621266170707 * S^2 of state 1 0.1375102371755595E-17 * Energy of state 2 -153.5783268952338 * S^2 of state 2 -0.1100697827231561E-18 * Saved determinants 296 -------------------------------------------------------------------------------- * Number of unique beta determinants 105 * Number of unique alpha determinants 105 Using pt2-matching weight in selection # PT2 weight 3.375000 0.1250000 # Total weight 3.375000 0.2288835 .. >>>>> [ RES MEM : 17.697456 GB ] [ VIRT MEM : 24.465179 GB ] <<<<< .. .. >>>>> [ WALL TIME: 537.131677 s ] [ CPU TIME: 29936.311728 s ] <<<<< .. * Number of generators 296 .. >>>>> [ RES MEM : 17.697456 GB ] [ VIRT MEM : 24.465179 GB ] <<<<< .. .. >>>>> [ WALL TIME: 537.131979 s ] [ CPU TIME: 29936.333046 s ] <<<<< .. * Number of selectors 296 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7621266170707 * PT2 Energy denominator -153.5783268952338 .. >>>>> [ RES MEM : 17.697456 GB ] [ VIRT MEM : 24.465179 GB ] <<<<< .. .. >>>>> [ WALL TIME: 537.138221 s ] [ CPU TIME: 29936.762018 s ] <<<<< .. * Number of generators 296 .. >>>>> [ RES MEM : 17.697456 GB ] [ VIRT MEM : 24.465179 GB ] <<<<< .. .. >>>>> [ WALL TIME: 537.138495 s ] [ CPU TIME: 29936.781508 s ] <<<<< .. * Number of selectors 296 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 296 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8890473067760468E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3216015395 0.911E-01 2.2581184633 0.1849468750 24.3220 130 -154.3884265040 0.456E-02 2.3219552819 0.2242530881 25.3908 146 -154.3887693712 0.417E-02 2.3225169657 0.2244185936 26.5503 158 -154.3890194924 0.390E-02 2.3224620852 0.2245539389 27.5855 168 -154.3891000269 0.371E-02 2.3224068134 0.2245744042 28.6848 188 -154.3902652510 0.332E-02 2.3245803029 0.2251527178 29.9078 193 -154.3897300446 0.332E-02 2.3242942069 0.2247785285 31.4368 201 -154.3897593236 0.321E-02 2.3253301602 0.2246715229 32.5928 203 -154.3898652755 0.318E-02 2.3253081749 0.2247507696 35.2330 231 -154.3894089619 0.295E-02 2.3281998734 0.2240892892 36.7588 249 -154.3902116954 0.274E-02 2.3278311104 0.2247128388 38.2802 273 -154.3897682443 0.265E-02 2.3312369568 0.2239633990 39.9208 290 -154.3897753548 0.00 2.3303466889 0.2240214338 40.6330 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 17.696980 GB ] [ VIRT MEM : 24.464268 GB ] <<<<< .. .. >>>>> [ WALL TIME: 577.810590 s ] [ CPU TIME: 32635.080313 s ] <<<<< .. * Number of generators 296 .. >>>>> [ RES MEM : 17.696980 GB ] [ VIRT MEM : 24.464268 GB ] <<<<< .. .. >>>>> [ WALL TIME: 577.810897 s ] [ CPU TIME: 32635.101139 s ] <<<<< .. * Number of selectors 296 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 296 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8890473067760468E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.0992003312 0.120 2.1768994556 0.1726651519 19.1150 4 -154.1432531721 0.941E-01 2.2540293551 0.1996018747 20.9008 67 -154.1793760286 0.139E-01 2.3136358969 0.2175306253 22.0577 125 -154.1870903199 0.933E-02 2.3321805379 0.2210197914 23.6897 142 -154.1891065816 0.854E-02 2.3355309179 0.2221570055 24.7267 146 -154.1873879199 0.845E-02 2.3326022393 0.2210352116 25.7480 152 -154.1865714378 0.825E-02 2.3315450916 0.2203102496 26.7498 160 -154.1859276892 0.796E-02 2.3305981687 0.2197579308 28.3196 166 -154.1867766444 0.776E-02 2.3327724514 0.2201609891 32.5600 203 -154.1880325223 0.701E-02 2.3362982647 0.2208939716 34.5780 232 -154.1869211381 0.667E-02 2.3330457154 0.2204912002 35.6386 236 -154.1877267604 0.659E-02 2.3343051734 0.2210397171 37.4116 266 -154.1845872816 0.623E-02 2.3275515903 0.2190686142 39.3326 286 -154.1853807302 0.600E-02 2.3286738208 0.2196772199 40.3443 289 -154.1892096369 0.00 2.3453986545 0.2206754416 40.5936 ========== ================= =========== =============== =============== ================= n_d = 418 Using pt2-matching weight in selection # PT2 weight 3.375000 0.1250000 # Total weight 3.375000 0.2288835 .. >>>>> [ RES MEM : 17.696983 GB ] [ VIRT MEM : 24.464268 GB ] <<<<< .. .. >>>>> [ WALL TIME: 618.432434 s ] [ CPU TIME: 35327.029594 s ] <<<<< .. * Number of generators 296 .. >>>>> [ RES MEM : 17.696983 GB ] [ VIRT MEM : 24.464268 GB ] <<<<< .. .. >>>>> [ WALL TIME: 618.432679 s ] [ CPU TIME: 35327.045155 s ] <<<<< .. * Number of selectors 296 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 2.362226 0.2381229 # Total weight 2.362226 0.4360191 * Correlation ratio 0.1128222437952283 Summary at N_det = 296 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.76212662 -153.57832690 # Excit. (au) 0.00000000 0.18379972 # Excit. (eV) 0.00000000 5.00144713 # PT2 -0.62764874 0.00000000 -0.61088274 0.00000000 # rPT2 -0.51277594 0.00000000 -0.50044649 0.00000000 # # E+PT2 -154.38977535 0.00000000 -154.18920964 0.00000000 # E+rPT2 -154.27490255 0.00000000 -154.07877339 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.20056572 0.00000000 # Excit. (eV) 0.00000000 0.00000000 5.45767330 0.00000000 # ============ ============================= ============================= N_det = 296 N_states = 2 N_sop = 94 * State 1 < S^2 > = 1.375102371755595E-018 E = -153.762126617071 Variance = 2.33034668891866 PT norm = 0.473309025666837 PT2 = -0.627648737679455 rPT2 = -0.512775937053934 E+PT2 = -154.389775354750 +/- 0.000000000000000E+000 E+rPT2 = -154.274902554125 +/- 0.000000000000000E+000 * State 2 < S^2 > = -1.100697827231561E-019 E = -153.578326895234 Variance = 2.34539865452557 PT norm = 0.469761047372201 PT2 = -0.610882741649756 rPT2 = -0.500446491194183 E+PT2 = -154.189209636884 +/- 0.000000000000000E+000 E+rPT2 = -154.078773386428 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 0.183799721836920 5.00144713346650 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.200565717866618 5.45767330151722 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.196129167696654 5.33694857512326 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.316519188429 Vee = 149.237214640144 Vecp = 0.000000000000000E+000 T = 153.478606294598 State 2 --------- Vnn = 98.8385716366158 Ven = -553.974903190697 Vee = 148.215163731564 Vecp = 0.000000000000000E+000 T = 153.342840927284 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5231 -154.61012334 -0.5316 -154.52508892 -0.5372 -154.49102888 -0.5447 -154.47330999 -0.5505 -154.48578513 -0.5565 -154.50439097 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.3198 -153.21376646 1.39635688 37.99682091 -0.2563 -153.05582441 1.46926450 39.98073918 -0.1581 -153.09575170 1.39527718 37.96744088 -0.3384 -153.07832720 1.39498279 37.95942997 -0.2967 -153.02510483 1.46068030 39.74715103 0.0000 5.57676800 160.08115898 4356.03191178 =========== =================== =================== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 17.844276 GB ] [ VIRT MEM : 24.604824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 618.872618 s ] [ CPU TIME: 35357.442728 s ] <<<<< .. * Energy of state 1 -153.7815472559799 * S^2 of state 1 0.9932505561377171E-18 * Energy of state 2 -153.5889712152328 * S^2 of state 2 -0.2219955710451558E-17 * Saved determinants 716 -------------------------------------------------------------------------------- * Number of unique beta determinants 244 * Number of unique alpha determinants 244 Using pt2-matching weight in selection # PT2 weight 2.362226 0.2381229 # Total weight 2.362226 0.4360366 .. >>>>> [ RES MEM : 17.844276 GB ] [ VIRT MEM : 24.604824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 619.049298 s ] [ CPU TIME: 35368.838528 s ] <<<<< .. * Number of generators 716 .. >>>>> [ RES MEM : 17.844276 GB ] [ VIRT MEM : 24.604824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 619.049578 s ] [ CPU TIME: 35368.859483 s ] <<<<< .. * Number of selectors 716 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7815472559799 * PT2 Energy denominator -153.5889712152328 .. >>>>> [ RES MEM : 17.844276 GB ] [ VIRT MEM : 24.604824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 619.055396 s ] [ CPU TIME: 35369.270692 s ] <<<<< .. * Number of generators 716 .. >>>>> [ RES MEM : 17.844276 GB ] [ VIRT MEM : 24.604824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 619.055672 s ] [ CPU TIME: 35369.290819 s ] <<<<< .. * Number of selectors 716 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 716 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.9903366610407829E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2977373159 0.108 2.1466628500 0.1651196791 47.2314 292 -154.3814342930 0.270E-02 2.2848962522 0.2066814736 48.4234 293 -154.3814681451 0.269E-02 2.2848647169 0.2067090070 49.8434 320 -154.3811952167 0.262E-02 2.2854504462 0.2064315869 51.0654 327 -154.3815365418 0.257E-02 2.2862632076 0.2065828248 52.7421 329 -154.3815962162 0.255E-02 2.2861987286 0.2066324657 54.4327 356 -154.3813923203 0.248E-02 2.2870805165 0.2064103918 55.5294 357 -154.3814202213 0.248E-02 2.2870485162 0.2064337485 56.5335 367 -154.3808120064 0.256E-02 2.2856248214 0.2062090328 57.6394 387 -154.3805455094 0.249E-02 2.2850959212 0.2060888616 58.9594 395 -154.3807643949 0.244E-02 2.2849047412 0.2062642519 60.4464 404 -154.3805358033 0.241E-02 2.2854640821 0.2060363963 61.4944 417 -154.3805687060 0.236E-02 2.2869674308 0.2058988852 62.5864 422 -154.3806964817 0.233E-02 2.2868334139 0.2060037414 65.0525 443 -154.3812259828 0.222E-02 2.2873085003 0.2063201771 66.1885 460 -154.3812325733 0.217E-02 2.2865973801 0.2063968972 67.7553 466 -154.3813860175 0.214E-02 2.2874118319 0.2064111609 70.5724 492 -154.3814301379 0.205E-02 2.2873317378 0.2064301619 72.3034 494 -154.3814703113 0.204E-02 2.2872844692 0.2064638405 74.6404 515 -154.3818776289 0.196E-02 2.2881080766 0.2066594678 75.8614 530 -154.3809311380 0.205E-02 2.2870495454 0.2061268051 77.3892 556 -154.3810566449 0.198E-02 2.2871181957 0.2062046310 79.6674 564 -154.3810913093 0.196E-02 2.2870761238 0.2062251822 84.6826 608 -154.3809738674 0.188E-02 2.2865989262 0.2061901306 87.0064 630 -154.3812401420 0.182E-02 2.2873855571 0.2062826584 88.3784 643 -154.3814446006 0.179E-02 2.2871484203 0.2064538236 89.7485 649 -154.3814394085 0.177E-02 2.2871469006 0.2064430493 90.8653 664 -154.3812849109 0.177E-02 2.2863730262 0.2064223876 91.8785 684 -154.3813388723 0.174E-02 2.2860133439 0.2065025445 92.9096 698 -154.3815388251 0.173E-02 2.2870585478 0.2065197320 94.1792 706 -154.3826700195 0.00 2.2923387631 0.2068965642 94.5673 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 17.583641 GB ] [ VIRT MEM : 24.328537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 713.652139 s ] [ CPU TIME: 41949.877244 s ] <<<<< .. * Number of generators 716 .. >>>>> [ RES MEM : 17.583641 GB ] [ VIRT MEM : 24.328537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 713.652418 s ] [ CPU TIME: 41949.895565 s ] <<<<< .. * Number of selectors 716 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 716 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.9903366610407829E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1109177763 0.107 2.2852550886 0.1619921344 27.7747 7 -154.1791891691 0.493E-01 2.3546299658 0.2019176241 44.1141 237 -154.1874929989 0.620E-02 2.3351440499 0.2060947659 45.8531 292 -154.1862897375 0.563E-02 2.3366593946 0.2049723792 47.6892 296 -154.1859335745 0.563E-02 2.3377771541 0.2045774717 54.0909 351 -154.1885991317 0.510E-02 2.3441581602 0.2058926924 55.7575 360 -154.1874672329 0.507E-02 2.3423149148 0.2052274572 58.0771 375 -154.1877166850 0.497E-02 2.3422557667 0.2054447367 59.2621 385 -154.1869617703 0.492E-02 2.3404561783 0.2050531178 60.8921 410 -154.1882983051 0.477E-02 2.3430707344 0.2058597121 62.4546 427 -154.1884325108 0.468E-02 2.3434891892 0.2059145258 64.2753 444 -154.1894012536 0.454E-02 2.3461444300 0.2063310046 65.8743 449 -154.1899438603 0.451E-02 2.3470010461 0.2066646234 67.6826 459 -154.1902544481 0.446E-02 2.3475777085 0.2068516627 69.3662 485 -154.1901326801 0.434E-02 2.3478785425 0.2067306323 70.3981 490 -154.1900848357 0.432E-02 2.3484650495 0.2066207729 72.5052 508 -154.1904557227 0.423E-02 2.3493860186 0.2067945702 73.6891 514 -154.1907793749 0.419E-02 2.3497506043 0.2070056040 78.5572 549 -154.1901075128 0.407E-02 2.3488626917 0.2065636753 80.1991 567 -154.1907379364 0.399E-02 2.3501251419 0.2069192704 81.7441 591 -154.1899729176 0.391E-02 2.3482354884 0.2065110036 83.0852 598 -154.1894329213 0.389E-02 2.3474780980 0.2061514612 85.1772 612 -154.1904183047 0.383E-02 2.3489394487 0.2067599287 87.0512 630 -154.1895578863 0.376E-02 2.3478022909 0.2061787687 89.0282 639 -154.1899578482 0.373E-02 2.3482583766 0.2064402303 90.1030 667 -154.1908743419 0.364E-02 2.3484387610 0.2071386487 91.4254 673 -154.1905474264 0.362E-02 2.3477084832 0.2069590963 92.4569 687 -154.1906310416 0.359E-02 2.3481141140 0.2070036368 93.4691 695 -154.1901169578 0.358E-02 2.3470096619 0.2067153137 94.5477 708 -154.1879462863 0.00 2.3424096902 0.2054946899 95.0043 ========== ================= =========== =============== =============== ================= n_d = 1012 Using pt2-matching weight in selection # PT2 weight 2.362226 0.2381229 # Total weight 2.362226 0.4360366 .. >>>>> [ RES MEM : 17.583908 GB ] [ VIRT MEM : 24.328537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 808.687035 s ] [ CPU TIME: 48538.859039 s ] <<<<< .. * Number of generators 716 .. >>>>> [ RES MEM : 17.583908 GB ] [ VIRT MEM : 24.328537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 808.687313 s ] [ CPU TIME: 48538.876026 s ] <<<<< .. * Number of selectors 716 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.582448 0.4739491 # Total weight 1.582448 0.8678677 * Correlation ratio 0.1452372956112624 Summary at N_det = 716 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.78154726 -153.58897122 # Excit. (au) 0.00000000 0.19257604 # Excit. (eV) 0.00000000 5.24026303 # PT2 -0.60112276 0.00000000 -0.59897507 0.00000000 # rPT2 -0.49807314 0.00000000 -0.49687077 0.00000000 # # E+PT2 -154.38267002 0.00000000 -154.18794629 0.00000000 # E+rPT2 -154.27962040 0.00000000 -154.08584198 0.00000000 # Excit. (au) 0.00000000 0.00000000 0.19472373 0.00000000 # Excit. (eV) 0.00000000 0.00000000 5.29870474 0.00000000 # ============ ============================= ============================= N_det = 716 N_states = 2 N_sop = 197 * State 1 < S^2 > = 9.932505561377171E-019 E = -153.781547255980 Variance = 2.29233876311441 PT norm = 0.454858839807052 PT2 = -0.601122763562492 rPT2 = -0.498073141823506 E+PT2 = -154.382670019542 +/- 0.000000000000000E+000 E+rPT2 = -154.279620397803 +/- 0.000000000000000E+000 * State 2 < S^2 > = -2.219955710451558E-018 E = -153.588971215233 Variance = 2.34240969015840 PT norm = 0.453315221330813 PT2 = -0.598975071083924 rPT2 = -0.496870766920158 E+PT2 = -154.187946286317 +/- 0.000000000000000E+000 E+rPT2 = -154.085841982153 +/- 0.000000000000000E+000 ----- Variational Energy difference (au | eV) Delta E = 0.192576040747156 5.24026302838355 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.194723733225724 5.29870474028143 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.193778415650513 5.27298132879036 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.429000980765 Vee = 149.279581132362 Vecp = 0.000000000000000E+000 T = 153.529300955807 State 2 --------- Vnn = 98.8385716366158 Ven = -554.377077100804 Vee = 148.496355450058 Vecp = 0.000000000000000E+000 T = 153.453178798897 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5128 -154.43944247 -0.5231 -154.50355292 -0.5316 -154.49525808 -0.5372 -154.48367021 -0.5447 -154.47521259 -0.5505 -154.48243536 -0.5565 -154.49489222 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.5004 -155.06807056 -0.62862809 -17.10584833 -0.3198 -153.20241536 1.30113756 35.40577012 -0.2563 -153.05471994 1.44053814 39.19905474 -0.1581 -153.09201200 1.39165821 37.86896360 -0.3384 -153.05056910 1.42464348 38.76653894 -0.2967 -152.98376316 1.49867220 40.78096368 0.0000 -7.16723647 147.32765575 4008.99127691 =========== =================== =================== =================== * Number of unique alpha determinants 541 * Number of unique beta determinants 541 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 17.668037 GB ] [ VIRT MEM : 24.410660 GB ] <<<<< .. .. >>>>> [ WALL TIME: 808.787643 s ] [ CPU TIME: 48545.289724 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 17.668037 GB ] [ VIRT MEM : 24.410660 GB ] <<<<< .. .. >>>>> [ WALL TIME: 808.788458 s ] [ CPU TIME: 48545.347349 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 17.668037 GB ] [ VIRT MEM : 24.410660 GB ] <<<<< .. .. >>>>> [ WALL TIME: 808.789046 s ] [ CPU TIME: 48545.388316 s ] <<<<< .. .. >>>>> [ RES MEM : 17.668037 GB ] [ VIRT MEM : 24.410660 GB ] <<<<< .. .. >>>>> [ WALL TIME: 808.789328 s ] [ CPU TIME: 48545.408356 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 1731 * Number of threads for diagonalization 72 * Memory(Gb) 0.4890687763690948E-02 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.7815856344 0.000034 0.161E-01 -153.5889730257 0.000002 0.858E-02 2 -153.8092318738 0.000006 0.560E-03 -153.5990450428 0.000006 0.195E-01 3 -153.8094976947 0.000001 0.238E-04 -153.5991766307 0.000003 0.809E-02 4 -153.8095173877 0.000000 0.127E-05 -153.5993074822 0.000004 0.101E-03 5 -153.8095186750 0.000000 0.468E-07 -153.5993285720 0.000002 0.367E-05 6 -153.8095187298 0.000000 0.186E-08 -153.5993310162 0.000001 0.124E-06 7 -153.8095187320 0.000000 0.126E-09 -153.5993311428 0.000000 0.148E-07 8 -153.8095187322 0.000000 0.151E-10 -153.5993311567 0.000000 0.348E-08 9 -153.8095187322 0.000000 0.106E-11 -153.5993311608 0.000000 0.469E-09 10 -153.8095187322 0.000000 0.342E-13 -153.5993311613 0.000000 0.248E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 17.670124 GB ] [ VIRT MEM : 24.411869 GB ] <<<<< .. .. >>>>> [ WALL TIME: 809.057152 s ] [ CPU TIME: 48564.247354 s ] <<<<< .. .. >>>>> [ RES MEM : 17.670124 GB ] [ VIRT MEM : 24.411869 GB ] <<<<< .. .. >>>>> [ WALL TIME: 809.057465 s ] [ CPU TIME: 48564.270207 s ] <<<<< .. * Energy of state 1 -153.8095187322147 * S^2 of state 1 0.4619937341101589E-12 * Energy of state 2 -153.5993311612629 * S^2 of state 2 0.3419739400934932E-10 * Saved determinants 1731 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.582448 0.4739491 # Total weight 1.582448 0.8452861 .. >>>>> [ RES MEM : 17.670040 GB ] [ VIRT MEM : 24.410660 GB ] <<<<< .. .. >>>>> [ WALL TIME: 809.267059 s ] [ CPU TIME: 48576.360835 s ] <<<<< .. * Number of generators 1731 .. >>>>> [ RES MEM : 17.670040 GB ] [ VIRT MEM : 24.410660 GB ] <<<<< .. .. >>>>> [ WALL TIME: 809.267352 s ] [ CPU TIME: 48576.382273 s ] <<<<< .. * Number of selectors 1731 * Number of comb teeth 54 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8095187322147 * PT2 Energy denominator -153.5993311612629 .. >>>>> [ RES MEM : 17.670288 GB ] [ VIRT MEM : 24.410660 GB ] <<<<< .. .. >>>>> [ WALL TIME: 809.281309 s ] [ CPU TIME: 48577.355979 s ] <<<<< .. * Number of generators 1731 .. >>>>> [ RES MEM : 17.670288 GB ] [ VIRT MEM : 24.410660 GB ] <<<<< .. .. >>>>> [ WALL TIME: 809.281596 s ] [ CPU TIME: 48577.376609 s ] <<<<< .. * Number of selectors 1731 * Number of comb teeth 42 * pt2_n_tasks_max 1 * Number of tasks 1731 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1235133125260472 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3742792581 0.489E-03 2.2345133774 0.1851661162 105.8744 27 -154.3739945966 0.694E-04 2.2335692305 0.1850776269 107.6894 28 -154.3739406891 0.633E-04 2.2333248977 0.1850639308 110.4039 29 -154.3739477468 0.614E-04 2.2333326800 0.1850672234 111.7352 30 -154.3739593670 0.605E-04 2.2333390715 0.1850722963 114.8019 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 17.702454 GB ] [ VIRT MEM : 24.438030 GB ] <<<<< .. .. >>>>> [ WALL TIME: 924.382893 s ] [ CPU TIME: 56494.294883 s ] <<<<< .. * Number of generators 1730 .. >>>>> [ RES MEM : 17.702454 GB ] [ VIRT MEM : 24.438030 GB ] <<<<< .. .. >>>>> [ WALL TIME: 924.383246 s ] [ CPU TIME: 56494.315376 s ] <<<<< .. * Number of selectors 1730 * Number of comb teeth 19 * pt2_n_tasks_max 1 * Number of tasks 1730 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1235125776380301 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1851242550 0.420E-03 2.3261719740 0.1951630617 102.6401 201 -154.1850490366 0.868E-05 2.3260328173 0.1951305881 106.8304 221 -154.1850498992 0.836E-05 2.3260369450 0.1951307702 107.8887 245 -154.1850483970 0.766E-05 2.3260349463 0.1951301079 110.9623 ========== ================= =========== =============== =============== ================= n_d = 2448 Using pt2-matching weight in selection # PT2 weight 1.582448 0.4739491 # Total weight 1.582448 0.8452861 .. >>>>> [ RES MEM : 17.702705 GB ] [ VIRT MEM : 24.438030 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1036.369905 s ] [ CPU TIME: 64155.408954 s ] <<<<< .. * Number of generators 1731 .. >>>>> [ RES MEM : 17.702705 GB ] [ VIRT MEM : 24.438030 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1036.370192 s ] [ CPU TIME: 64155.428112 s ] <<<<< .. * Number of selectors 1731 * Number of comb teeth 54 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 0.9964190 1.003594 # Total weight 0.9964190 1.789905 * Correlation ratio 0.1912094993199208 Summary at N_det = 1731 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.80951873 -153.59933116 # Excit. (au) 0.00000000 0.21018757 # Excit. (eV) 0.00000000 5.71949736 # PT2 -0.56443778 0.00005856 -0.58571379 0.00000727 # rPT2 -0.47629025 0.00004942 -0.49008417 0.00000608 # # E+PT2 -154.37395651 0.00005856 -154.18504496 0.00000727 # E+rPT2 -154.28580898 0.00004942 -154.08941534 0.00000608 # Excit. (au) 0.00000000 0.00008282 0.18891155 0.00005901 # Excit. (eV) 0.00000000 0.00225365 5.14054725 0.00160579 # ============ ============================= ============================= N_det = 1731 N_states = 2 N_sop = 429 * State 1 < S^2 > = 4.619937341101589E-013 E = -153.809518732215 Variance = 2.23333964534193 PT norm = 0.430198824018377 PT2 = -0.564437778035699 rPT2 = -0.476290251479113 E+PT2 = -154.373956510250 +/- 5.856253701125952E-005 E+rPT2 = -154.285808983694 +/- 4.941690043748898E-005 * State 2 < S^2 > = 3.419739400934932E-011 E = -153.599331161263 Variance = 2.32602567913476 PT norm = 0.441734048493296 PT2 = -0.585713794017388 rPT2 = -0.490084174107390 E+PT2 = -154.185044955280 +/- 7.267007720743554E-006 E+rPT2 = -154.089415335370 +/- 6.080521772630311E-006 ----- Variational Energy difference (au | eV) Delta E = 0.210187570951803 5.71949736224257 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.188911554970113 5.14054725241802 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.196393648323522 5.34414546236490 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.454627657879 Vee = 149.237519830291 Vecp = 0.000000000000000E+000 T = 153.569017458757 State 2 --------- Vnn = 98.8385716366158 Ven = -554.412594061299 Vee = 148.503587985937 Vecp = 0.000000000000000E+000 T = 153.471103277484 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4981 -154.42112450 -0.5128 -154.42773056 -0.5231 -154.45840603 -0.5316 -154.46348907 -0.5372 -154.46214491 -0.5447 -154.46062653 -0.5505 -154.46672929 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.4969 -154.34745997 0.07366453 2.00451485 -0.5004 -154.56132866 -0.13359810 -3.63539079 -0.3198 -153.19142683 1.26697920 34.47627345 -0.2563 -153.04742759 1.41606148 38.53301068 -0.1581 -153.08649668 1.37564822 37.43330946 -0.3384 -153.03507023 1.42555630 38.79137798 -0.2967 -152.96208954 1.50463975 40.94334910 =========== =================== =================== =================== * Number of unique alpha determinants 1199 * Number of unique beta determinants 1199 .. >>>>> [ RES MEM : 17.703476 GB ] [ VIRT MEM : 24.438030 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1036.467038 s ] [ CPU TIME: 64162.012842 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 4182 * Number of threads for diagonalization 72 * Memory(Gb) 0.1114398241043091E-01 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.8095474782 0.000023 0.169E-01 -153.5993406369 0.000008 0.188E-01 2 -153.8416722264 0.000003 0.933E-03 -153.6251986086 0.000018 0.196E-01 3 -153.8420089409 0.000001 0.568E-04 -153.6265022820 0.000010 0.539E-01 4 -153.8420465402 0.000000 0.200E-05 -153.6269271262 0.000010 0.213E-02 5 -153.8420488398 0.000000 0.127E-06 -153.6270927162 0.000006 0.287E-04 6 -153.8420489953 0.000000 0.538E-08 -153.6271159388 0.000002 0.205E-05 7 -153.8420490023 0.000000 0.161E-09 -153.6271177199 0.000001 0.116E-06 8 -153.8420490025 0.000000 0.745E-11 -153.6271178406 0.000000 0.226E-07 9 -153.8420490026 0.000000 0.481E-12 -153.6271178609 0.000000 0.602E-08 10 -153.8420490026 -0.000000 0.296E-13 -153.6271178671 0.000000 0.565E-09 11 -153.8420490026 -0.000000 0.163E-14 -153.6271178676 0.000000 0.337E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 17.710979 GB ] [ VIRT MEM : 24.441792 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1036.674101 s ] [ CPU TIME: 64176.678290 s ] <<<<< .. .. >>>>> [ RES MEM : 17.709553 GB ] [ VIRT MEM : 24.439911 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1036.674645 s ] [ CPU TIME: 64176.718062 s ] <<<<< .. * Energy of state 1 -153.8420490025509 * S^2 of state 1 -0.1289364769005302E-11 * Energy of state 2 -153.6271178676358 * S^2 of state 2 0.3792176826556260E-10 * Saved determinants 4182 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.9964190 1.003594 # Total weight 0.9964190 1.593812 .. >>>>> [ RES MEM : 17.710537 GB ] [ VIRT MEM : 24.440891 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1036.940714 s ] [ CPU TIME: 64188.834475 s ] <<<<< .. * Number of generators 4182 .. >>>>> [ RES MEM : 17.710537 GB ] [ VIRT MEM : 24.440891 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1036.940990 s ] [ CPU TIME: 64188.854467 s ] <<<<< .. * Number of selectors 4182 * Number of comb teeth 66 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8420490025509 * PT2 Energy denominator -153.6271178676358 .. >>>>> [ RES MEM : 17.710682 GB ] [ VIRT MEM : 24.440784 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1036.955221 s ] [ CPU TIME: 64189.859618 s ] <<<<< .. * Number of generators 4177 .. >>>>> [ RES MEM : 17.710682 GB ] [ VIRT MEM : 24.440784 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1036.955506 s ] [ CPU TIME: 64189.880650 s ] <<<<< .. * Number of selectors 4177 * Number of comb teeth 57 * pt2_n_tasks_max 1 * Number of tasks 4177 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1826229497417808 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3658416422 0.101E-03 2.1603886156 0.1628119334 217.4978 40 -154.3657167977 0.670E-04 2.1595264031 0.1627819466 219.8901 41 -154.3657220253 0.659E-04 2.1594824165 0.1627865271 221.4097 42 -154.3657317449 0.651E-04 2.1595070208 0.1627897359 229.2134 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 17.781017 GB ] [ VIRT MEM : 24.503605 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1269.777139 s ] [ CPU TIME: 80866.338417 s ] <<<<< .. * Number of generators 4172 .. >>>>> [ RES MEM : 17.781017 GB ] [ VIRT MEM : 24.503605 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1269.777433 s ] [ CPU TIME: 80866.360236 s ] <<<<< .. * Number of selectors 4172 * Number of comb teeth 35 * pt2_n_tasks_max 1 * Number of tasks 4172 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1826220469176769 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1807980276 0.296E-03 2.2807470205 0.1734470571 213.6269 257 -154.1810378984 0.895E-05 2.2814061811 0.1735243131 222.8428 295 -154.1810447863 0.682E-05 2.2814297117 0.1735265479 223.9438 304 -154.1810452573 0.693E-05 2.2814317230 0.1735266880 227.0067 ========== ================= =========== =============== =============== ================= n_d = 5914 Using pt2-matching weight in selection # PT2 weight 0.9964190 1.003594 # Total weight 0.9964190 1.593812 .. >>>>> [ RES MEM : 17.780365 GB ] [ VIRT MEM : 24.502464 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1497.765132 s ] [ CPU TIME: 97196.215578 s ] <<<<< .. * Number of generators 4182 .. >>>>> [ RES MEM : 17.780365 GB ] [ VIRT MEM : 24.502464 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1497.765421 s ] [ CPU TIME: 97196.237108 s ] <<<<< .. * Number of selectors 4182 * Number of comb teeth 66 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 0.8640139 1.157389 # Total weight 0.8640139 1.838054 * Correlation ratio 0.2437147351832525 Summary at N_det = 4182 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.84204900 -153.62711787 # Excit. (au) 0.00000000 0.21493113 # Excit. (eV) 0.00000000 5.84857636 # PT2 -0.52368274 0.00006507 -0.55393051 0.00000717 # rPT2 -0.45036753 0.00005596 -0.47202172 0.00000611 # # E+PT2 -154.36573174 0.00006507 -154.18104837 0.00000717 # E+rPT2 -154.29241653 0.00005596 -154.09913959 0.00000611 # Excit. (au) 0.00000000 0.00009203 0.18468337 0.00006547 # Excit. (eV) 0.00000000 0.00250414 5.02549248 0.00178140 # ============ ============================= ============================= N_det = 4182 N_states = 2 N_sop = 980 * State 1 < S^2 > = -1.289364769005302E-012 E = -153.842049002551 Variance = 2.15950702084629 PT norm = 0.403472100540059 PT2 = -0.523682742327556 rPT2 = -0.450367530906889 E+PT2 = -154.365731744878 +/- 6.507170361589512E-005 E+rPT2 = -154.292416533458 +/- 5.596171139637254E-005 * State 2 < S^2 > = 3.792176826556260E-011 E = -153.627117867636 Variance = 2.28144553505182 PT norm = 0.416566400147344 PT2 = -0.553930505671376 rPT2 = -0.472021724795182 E+PT2 = -154.181048373307 +/- 7.168028246797388E-006 E+rPT2 = -154.099139592431 +/- 6.108103853809335E-006 ----- Variational Energy difference (au | eV) Delta E = 0.214931134915048 5.84857636273985 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.184683371571227 5.02549247687873 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.193276941026767 5.25933550389804 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.503339337411 Vee = 149.218938366317 Vecp = 0.000000000000000E+000 T = 153.603780331927 State 2 --------- Vnn = 98.8385716366158 Ven = -554.621182468851 Vee = 148.598225165506 Vecp = 0.000000000000000E+000 T = 153.557267799094 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4763 -154.40721258 -0.4981 -154.41313581 -0.5128 -154.41852812 -0.5231 -154.43642835 -0.5316 -154.44256585 -0.5372 -154.44417743 -0.5447 -154.44523585 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.4901 -154.35326131 0.05395127 1.46808952 -0.4969 -154.35203935 0.06109646 1.66252004 -0.5004 -154.40622321 0.01230491 0.33483372 -0.3198 -153.18496209 1.25146626 34.05414491 -0.2563 -153.03526878 1.40729707 38.29451880 -0.1581 -153.07754787 1.36662956 37.18789893 -0.3384 -153.02003616 1.42519969 38.78167411 =========== =================== =================== =================== * Number of unique alpha determinants 2673 * Number of unique beta determinants 2673 .. >>>>> [ RES MEM : 17.859039 GB ] [ VIRT MEM : 24.579391 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1497.898881 s ] [ CPU TIME: 97205.633635 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 10095 * Number of threads for diagonalization 72 * Memory(Gb) 0.2571239322423935E-01 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.8420524211 0.000002 0.900E-02 -153.6271246083 0.000005 0.293E-01 2 -153.8600072746 0.000001 0.258E-03 -153.6810435139 0.000008 0.272E-01 3 -153.8601668944 0.000000 0.243E-04 -153.6830714952 0.000007 0.214E+00 4 -153.8601837461 0.000000 0.103E-05 -153.6842701279 0.000010 0.976E-03 5 -153.8601848894 0.000000 0.543E-07 -153.6846016860 0.000012 0.308E-04 6 -153.8601849587 0.000000 0.224E-08 -153.6846374560 0.000004 0.235E-05 7 -153.8601849619 0.000000 0.767E-10 -153.6846404259 0.000001 0.208E-06 8 -153.8601849620 0.000000 0.418E-11 -153.6846406485 0.000000 0.328E-07 9 -153.8601849620 -0.000000 0.334E-12 -153.6846406830 0.000000 0.569E-08 10 -153.8601849620 -0.000000 0.192E-13 -153.6846406891 0.000000 0.455E-09 11 -153.8601849620 -0.000000 0.927E-15 -153.6846406897 0.000000 0.312E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 17.871861 GB ] [ VIRT MEM : 24.590694 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1498.327257 s ] [ CPU TIME: 97236.399869 s ] <<<<< .. .. >>>>> [ RES MEM : 17.868282 GB ] [ VIRT MEM : 24.586174 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1498.328220 s ] [ CPU TIME: 97236.469898 s ] <<<<< .. * Energy of state 1 -153.8601849620269 * S^2 of state 1 -0.1165036684522536E-11 * Energy of state 2 -153.6846406896681 * S^2 of state 2 0.2769874280835038E-10 * Saved determinants 10095 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.8640139 1.157389 # Total weight 0.8640139 1.644837 .. >>>>> [ RES MEM : 17.864166 GB ] [ VIRT MEM : 24.579391 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1498.865437 s ] [ CPU TIME: 97258.102107 s ] <<<<< .. * Number of generators 10082 .. >>>>> [ RES MEM : 17.864166 GB ] [ VIRT MEM : 24.579391 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1498.865746 s ] [ CPU TIME: 97258.125068 s ] <<<<< .. * Number of selectors 10082 * Number of comb teeth 73 * pt2_n_tasks_max 2 * PT2 Energy denominator -153.8601849620269 * PT2 Energy denominator -153.6846406896681 .. >>>>> [ RES MEM : 17.872059 GB ] [ VIRT MEM : 24.587887 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1498.885424 s ] [ CPU TIME: 97259.515905 s ] <<<<< .. * Number of generators 10041 .. >>>>> [ RES MEM : 17.872059 GB ] [ VIRT MEM : 24.587887 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1498.885724 s ] [ CPU TIME: 97259.537958 s ] <<<<< .. * Number of selectors 10041 * Number of comb teeth 65 * pt2_n_tasks_max 2 * Number of tasks 10284 * Number of fragmented tasks 243 * Number of threads for PT2 72 * Memory (Gb) 0.3252598943933844 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3625919755 0.766E-03 2.1206373237 0.1514154970 207.4560 19 -154.3620457359 0.208E-03 2.1188170096 0.1512489741 212.1286 20 -154.3620803450 0.207E-03 2.1191269016 0.1512493885 219.6505 22 -154.3620443693 0.190E-03 2.1190126001 0.1512376647 222.7575 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 18.136997 GB ] [ VIRT MEM : 24.800266 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1733.515609 s ] [ CPU TIME: 114088.227773 s ] <<<<< .. * Number of generators 10074 .. >>>>> [ RES MEM : 18.136997 GB ] [ VIRT MEM : 24.800266 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1733.515939 s ] [ CPU TIME: 114088.251857 s ] <<<<< .. * Number of selectors 10074 * Number of comb teeth 67 * pt2_n_tasks_max 2 * Number of tasks 10278 * Number of fragmented tasks 204 * Number of threads for PT2 72 * Memory (Gb) 0.3252615853399038 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1734495925 0.738E-03 2.1524740940 0.1390011323 218.8945 17 -154.1736432847 0.144E-03 2.1538330997 0.1390176164 221.0924 19 -154.1736309624 0.110E-03 2.1537797819 0.1390130929 234.4292 20 -154.1737155814 0.135E-03 2.1541707138 0.1390342990 253.9754 ========== ================= =========== =============== =============== ================= n_d = 14276 Using pt2-matching weight in selection # PT2 weight 0.8640139 1.157389 # Total weight 0.8640139 1.644837 .. >>>>> [ RES MEM : 18.333000 GB ] [ VIRT MEM : 25.003040 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1987.555082 s ] [ CPU TIME: 132310.315957 s ] <<<<< .. * Number of generators 10082 .. >>>>> [ RES MEM : 18.333000 GB ] [ VIRT MEM : 25.003040 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1987.555387 s ] [ CPU TIME: 132310.338514 s ] <<<<< .. * Number of selectors 10082 * Number of comb teeth 73 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 0.8860548 1.128598 # Total weight 0.8860548 1.603921 * Correlation ratio 0.2724977758371412 Summary at N_det = 10095 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.86018496 -153.68464069 # Excit. (au) 0.00000000 0.17554427 # Excit. (eV) 0.00000000 4.77680482 # PT2 -0.50180369 0.00019970 -0.48909519 0.00011453 # rPT2 -0.43588544 0.00017347 -0.42939071 0.00010055 # # E+PT2 -154.36198865 0.00019970 -154.17373588 0.00011453 # E+rPT2 -154.29607041 0.00017347 -154.11403140 0.00010055 # Excit. (au) 0.00000000 0.00028242 0.18825277 0.00023021 # Excit. (eV) 0.00000000 0.00768505 5.12262080 0.00626445 # ============ ============================= ============================= N_det = 10095 N_states = 2 N_sop = 2235 * State 1 < S^2 > = -1.165036684522536E-012 E = -153.860184962027 Variance = 2.11867101646386 PT norm = 0.388880926592472 PT2 = -0.501803690235425 rPT2 = -0.435885442978278 E+PT2 = -154.361988652262 +/- 1.997012352370409E-004 E+rPT2 = -154.296070405005 +/- 1.734679578457626E-004 * State 2 < S^2 > = 2.769874280835038E-011 E = -153.684640689668 Variance = 2.15422060308528 PT norm = 0.372886915451294 PT2 = -0.489095192442234 rPT2 = -0.429390710632742 E+PT2 = -154.173735882110 +/- 1.145336301316466E-004 E+rPT2 = -154.114031400301 +/- 1.005523619809122E-004 ----- Variational Energy difference (au | eV) Delta E = 0.175544272358820 4.77680482326566 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.188252770152011 5.12262079743137 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.182039004704365 4.95353556119940 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.502501048661 Vee = 149.186463604714 Vecp = 0.000000000000000E+000 T = 153.617280845304 State 2 --------- Vnn = 98.8385716366158 Ven = -554.451465216057 Vee = 148.348771283491 Vecp = 0.000000000000000E+000 T = 153.579481606283 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4504 -154.40604553 -0.4763 -154.40682799 -0.4981 -154.41108785 -0.5128 -154.41540271 -0.5231 -154.42874386 -0.5316 -154.43416786 -0.5372 -154.43616210 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.4720 -154.26402558 0.14201995 3.86456119 -0.4901 -154.28429289 0.12253510 3.33435126 -0.4969 -154.29208458 0.11900327 3.23824512 -0.5004 -154.31184403 0.10355869 2.81797647 -0.3198 -153.26515350 1.16359037 31.66291897 -0.2563 -153.05062055 1.38354730 37.64825448 -0.1581 -153.07701327 1.35914883 36.98433795 =========== =================== =================== =================== * Number of unique alpha determinants 5639 * Number of unique beta determinants 5639 .. >>>>> [ RES MEM : 18.333656 GB ] [ VIRT MEM : 24.994518 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1987.801763 s ] [ CPU TIME: 132327.831440 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 24375 * Number of threads for diagonalization 72 * Memory(Gb) 0.5818586051464081E-01 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.8601902041 0.000003 0.184E-01 -153.6846470262 0.000004 0.201E-01 2 -153.9006087895 0.000003 0.939E-03 -153.7328223699 0.000003 0.431E-02 3 -153.9009944471 0.000001 0.615E-04 -153.7341476925 0.000002 0.132E-02 4 -153.9010483754 0.000000 0.239E-05 -153.7346818962 0.000003 0.114E-03 5 -153.9010516732 0.000000 0.119E-06 -153.7347935653 0.000002 0.920E-05 6 -153.9010518489 0.000000 0.658E-08 -153.7348037913 0.000001 0.534E-06 7 -153.9010518579 0.000000 0.291E-09 -153.7348045085 0.000000 0.304E-07 8 -153.9010518584 0.000000 0.193E-10 -153.7348045496 0.000000 0.377E-08 9 -153.9010518584 0.000000 0.168E-11 -153.7348045547 0.000000 0.641E-09 10 -153.9010518584 -0.000000 0.113E-12 -153.7348045556 0.000000 0.564E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 18.368851 GB ] [ VIRT MEM : 25.026535 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1989.237831 s ] [ CPU TIME: 132430.971738 s ] <<<<< .. .. >>>>> [ RES MEM : 18.356945 GB ] [ VIRT MEM : 25.009842 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1989.239881 s ] [ CPU TIME: 132431.121189 s ] <<<<< .. * Energy of state 1 -153.9010518584027 * S^2 of state 1 -0.4112410172233977E-13 * Energy of state 2 -153.7348045556217 * S^2 of state 2 0.7353794256675099E-10 * Saved determinants 24375 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.8860548 1.128598 # Total weight 0.8860548 1.490768 .. >>>>> [ RES MEM : 18.348801 GB ] [ VIRT MEM : 24.998608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1990.112176 s ] [ CPU TIME: 132464.465028 s ] <<<<< .. * Number of generators 24313 .. >>>>> [ RES MEM : 18.348801 GB ] [ VIRT MEM : 24.998608 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1990.112515 s ] [ CPU TIME: 132464.490479 s ] <<<<< .. * Number of selectors 24313 * Number of comb teeth 86 * pt2_n_tasks_max 3 * PT2 Energy denominator -153.9010518584027 * PT2 Energy denominator -153.7348045556217 .. >>>>> [ RES MEM : 18.364151 GB ] [ VIRT MEM : 25.012981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1990.141024 s ] [ CPU TIME: 132466.535985 s ] <<<<< .. * Number of generators 24146 .. >>>>> [ RES MEM : 18.364151 GB ] [ VIRT MEM : 25.012981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1990.141358 s ] [ CPU TIME: 132466.560969 s ] <<<<< .. * Number of selectors 24146 * Number of comb teeth 80 * pt2_n_tasks_max 3 * Number of tasks 24810 * Number of fragmented tasks 332 * Number of threads for PT2 72 * Memory (Gb) 0.6696735747903585 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3571797119 0.102E-02 2.0237431802 0.1290696233 323.0942 14 -154.3562426448 0.312E-03 2.0190804526 0.1288493438 333.9670 19 -154.3561566815 0.254E-03 2.0187533998 0.1288166157 354.3192 20 -154.3562175674 0.258E-03 2.0189493750 0.1288355745 387.9236 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 18.908180 GB ] [ VIRT MEM : 25.440819 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2384.174532 s ] [ CPU TIME: 160737.838006 s ] <<<<< .. * Number of generators 24298 .. >>>>> [ RES MEM : 18.908180 GB ] [ VIRT MEM : 25.440819 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2384.174893 s ] [ CPU TIME: 160737.864037 s ] <<<<< .. * Number of selectors 24298 * Number of comb teeth 86 * pt2_n_tasks_max 3 * Number of tasks 24854 * Number of fragmented tasks 278 * Number of threads for PT2 72 * Memory (Gb) 0.6696812676638365 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1694626417 0.900E-03 2.0183893393 0.1153580774 336.2498 12 -154.1688415482 0.224E-03 2.0172918371 0.1151168664 364.0945 14 -154.1689734963 0.239E-03 2.0178061281 0.1151521760 380.3014 15 -154.1688855757 0.236E-03 2.0173713320 0.1151354611 383.0446 18 -154.1687798002 0.199E-03 2.0168487020 0.1151143073 443.7734 ========== ================= =========== =============== =============== ================= n_d = 34471 Using pt2-matching weight in selection # PT2 weight 0.8860548 1.128598 # Total weight 0.8860548 1.490768 .. >>>>> [ RES MEM : 19.286407 GB ] [ VIRT MEM : 25.824108 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2828.140146 s ] [ CPU TIME: 192591.055430 s ] <<<<< .. * Number of generators 24313 .. >>>>> [ RES MEM : 19.286407 GB ] [ VIRT MEM : 25.824108 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2828.140793 s ] [ CPU TIME: 192591.101134 s ] <<<<< .. * Number of selectors 24313 * Number of comb teeth 86 * pt2_n_tasks_max 3 Using pt2-matching weight in selection # PT2 weight 1.007003 0.9930460 # Total weight 1.007003 1.311717 * Correlation ratio 0.3361088827224208 Summary at N_det = 24375 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.90105186 -153.73480456 # Excit. (au) 0.00000000 0.16624730 # Excit. (eV) 0.00000000 4.52382130 # PT2 -0.45516152 0.00022695 -0.43397524 0.00019857 # rPT2 -0.40321257 0.00020104 -0.38917557 0.00017807 # # E+PT2 -154.35621338 0.00022695 -154.16877980 0.00019857 # E+rPT2 -154.30426443 0.00020104 -154.12398012 0.00017807 # Excit. (au) 0.00000000 0.00032095 0.18743357 0.00030155 # Excit. (eV) 0.00000000 0.00873351 5.10032935 0.00820572 # ============ ============================= ============================= N_det = 24375 N_states = 2 N_sop = 5207 * State 1 < S^2 > = -4.112410172233977E-014 E = -153.901051858403 Variance = 2.01878736659466 PT norm = 0.358939569250253 PT2 = -0.455161516683073 rPT2 = -0.403212570955711 E+PT2 = -154.356213375086 +/- 2.269461683175343E-004 E+rPT2 = -154.304264429358 +/- 2.010441231119650E-004 * State 2 < S^2 > = 7.353794256675099E-011 E = -153.734804555622 Variance = 2.01684870201625 PT norm = 0.339284994180427 PT2 = -0.433975244584373 rPT2 = -0.389175568596624 E+PT2 = -154.168779800206 +/- 1.985711893040246E-004 E+rPT2 = -154.123980124218 +/- 1.780724971497243E-004 ----- Variational Energy difference (au | eV) Delta E = 0.166247302781017 4.52382129652187 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.187433574879717 5.10032934995028 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.180284305140106 4.90578773537001 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.448000829427 Vee = 149.076851916212 Vecp = 0.000000000000000E+000 T = 153.631525418196 State 2 --------- Vnn = 98.8385716366158 Ven = -554.133092386927 Vee = 147.988490808557 Vecp = 0.000000000000000E+000 T = 153.571225386133 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4359 -154.40538605 -0.4504 -154.40554456 -0.4763 -154.40608790 -0.4981 -154.40870901 -0.5128 -154.41187675 -0.5231 -154.42106873 -0.5316 -154.42559194 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.4294 -154.22025730 0.18512875 5.03761173 -0.4720 -154.24158624 0.16395831 4.46153469 -0.4901 -154.25661055 0.14947735 4.06748736 -0.4969 -154.26364714 0.14506187 3.94733598 -0.5004 -154.27596086 0.13591589 3.69846114 -0.3198 -153.45706433 0.96400441 26.23190623 -0.2563 -153.12931701 1.29627492 35.27345113 =========== =================== =================== =================== * Number of unique alpha determinants 11968 * Number of unique beta determinants 11968 .. >>>>> [ RES MEM : 19.366138 GB ] [ VIRT MEM : 25.917686 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2828.922451 s ] [ CPU TIME: 192646.273091 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 58841 * Number of threads for diagonalization 72 * Memory(Gb) 0.1327770538628101 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.9010562104 0.000003 0.264E-01 -153.7347887458 0.000022 0.190E-01 2 -153.9686739300 0.000003 0.162E-02 -153.7882720853 0.000002 0.270E-02 3 -153.9694318286 0.000001 0.819E-04 -153.7894124486 0.000001 0.354E-03 4 -153.9695304055 0.000000 0.274E-05 -153.7898689448 0.000001 0.564E-04 5 -153.9695354483 0.000000 0.124E-06 -153.7899500233 0.000001 0.459E-05 6 -153.9695356847 0.000000 0.720E-08 -153.7899565407 0.000000 0.418E-06 7 -153.9695356962 0.000000 0.370E-09 -153.7899571453 0.000000 0.269E-07 8 -153.9695356968 0.000000 0.188E-10 -153.7899571848 0.000000 0.203E-08 9 -153.9695356968 0.000000 0.125E-11 -153.7899571878 0.000000 0.315E-09 10 -153.9695356968 0.000000 0.856E-13 -153.7899571882 0.000000 0.374E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 19.428116 GB ] [ VIRT MEM : 25.983616 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2835.402695 s ] [ CPU TIME: 193111.450183 s ] <<<<< .. .. >>>>> [ RES MEM : 19.399239 GB ] [ VIRT MEM : 25.944057 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2835.406508 s ] [ CPU TIME: 193111.724646 s ] <<<<< .. * Energy of state 1 -153.9695356967935 * S^2 of state 1 0.7764360623864624E-12 * Energy of state 2 -153.7899571882106 * S^2 of state 2 0.1004730499966002E-09 * Saved determinants 58841 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.007003 0.9930460 # Total weight 1.007003 1.236249 .. >>>>> [ RES MEM : 19.378895 GB ] [ VIRT MEM : 25.917686 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2837.137913 s ] [ CPU TIME: 193169.618950 s ] <<<<< .. * Number of generators 58730 .. >>>>> [ RES MEM : 19.378895 GB ] [ VIRT MEM : 25.917686 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2837.138336 s ] [ CPU TIME: 193169.650331 s ] <<<<< .. * Number of selectors 58730 * Number of comb teeth 100 * pt2_n_tasks_max 6 * PT2 Energy denominator -153.9695356967935 * PT2 Energy denominator -153.7899571882106 .. >>>>> [ RES MEM : 19.413857 GB ] [ VIRT MEM : 25.950249 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2837.194954 s ] [ CPU TIME: 193173.715722 s ] <<<<< .. * Number of generators 58402 .. >>>>> [ RES MEM : 19.413857 GB ] [ VIRT MEM : 25.950249 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2837.195368 s ] [ CPU TIME: 193173.746083 s ] <<<<< .. * Number of selectors 58402 * Number of comb teeth 99 * pt2_n_tasks_max 6 * Number of tasks 67590 * Number of fragmented tasks 7204 * Number of threads for PT2 72 * Memory (Gb) 1.500977808758617 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3494488866 0.274E-03 1.8184123038 0.0981646473 371.1509 8 -154.3502926698 0.363E-03 1.8231696052 0.0983415442 424.7573 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 20.267673 GB ] [ VIRT MEM : 26.520187 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3296.458779 s ] [ CPU TIME: 226128.202756 s ] <<<<< .. * Number of generators 58678 .. >>>>> [ RES MEM : 20.267673 GB ] [ VIRT MEM : 26.520187 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3296.459199 s ] [ CPU TIME: 226128.233236 s ] <<<<< .. * Number of selectors 58678 * Number of comb teeth 100 * pt2_n_tasks_max 6 * Number of tasks 67732 * Number of fragmented tasks 7526 * Number of threads for PT2 72 * Memory (Gb) 1.500991482511163 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1624244760 0.445E-03 1.8327265415 0.0922134885 425.3268 5 -154.1642658460 0.115E-02 1.8416571985 0.0926303794 550.8517 ========== ================= =========== =============== =============== ================= n_d = 83213 Using pt2-matching weight in selection # PT2 weight 1.007003 0.9930460 # Total weight 1.007003 1.236249 .. >>>>> [ RES MEM : 21.499119 GB ] [ VIRT MEM : 27.739418 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3847.680531 s ] [ CPU TIME: 265682.421166 s ] <<<<< .. * Number of generators 58730 .. >>>>> [ RES MEM : 21.499119 GB ] [ VIRT MEM : 27.739418 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3847.681057 s ] [ CPU TIME: 265682.458923 s ] <<<<< .. * Number of selectors 58730 * Number of comb teeth 100 * pt2_n_tasks_max 6 Using pt2-matching weight in selection # PT2 weight 1.128508 0.8861255 # Total weight 1.128508 1.103143 * Correlation ratio 0.4402683270574765 Summary at N_det = 58841 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -153.96953570 -153.78995719 # Excit. (au) 0.00000000 0.17957851 # Excit. (eV) 0.00000000 4.88658203 # PT2 -0.38066395 0.00023326 -0.37498140 0.00082124 # rPT2 -0.34659165 0.00021239 -0.34314065 0.00075151 # # E+PT2 -154.35019965 0.00023326 -154.16493858 0.00082124 # E+rPT2 -154.31612735 0.00021239 -154.13309784 0.00075151 # Excit. (au) 0.00000000 0.00032989 0.18526107 0.00085373 # Excit. (eV) 0.00000000 0.00897663 5.04121236 0.02323119 # ============ ============================= ============================= N_det = 58841 N_states = 2 N_sop = 12025 * State 1 < S^2 > = 7.764360623864624E-013 E = -153.969535696793 Variance = 1.82276560061241 PT norm = 0.313539097599204 PT2 = -0.380663953240406 rPT2 = -0.346591649182556 E+PT2 = -154.350199650034 +/- 2.332639640178067E-004 E+rPT2 = -154.316127345976 +/- 2.123850742776620E-004 * State 2 < S^2 > = 1.004730499966002E-010 E = -153.789957188211 Variance = 1.84460111872545 PT norm = 0.304617988984420 PT2 = -0.374981395511698 rPT2 = -0.343140647630018 E+PT2 = -154.164938583722 +/- 8.212449253594661E-004 E+rPT2 = -154.133097835841 +/- 7.515106587252578E-004 ----- Variational Energy difference (au | eV) Delta E = 0.179578508582892 4.88658202530362 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.185261066311600 5.04121235759662 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.183029510135441 4.98048859735978 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.381731377638 Vee = 148.915622758757 Vecp = 0.000000000000000E+000 T = 153.658001285472 State 2 --------- Vnn = 98.8385716366158 Ven = -553.817816219734 Vee = 147.622066292707 Vecp = 0.000000000000000E+000 T = 153.567221102201 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4032 -154.38874340 -0.4359 -154.39360202 -0.4504 -154.39547623 -0.4763 -154.39770249 -0.4981 -154.40048184 -0.5128 -154.40331986 -0.5231 -154.40936448 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.3892 -154.20106053 0.18768286 5.10711285 -0.4294 -154.20909191 0.18451011 5.02077785 -0.4720 -154.22434054 0.17113570 4.65684134 -0.4901 -154.23603768 0.16166482 4.39912553 -0.4969 -154.24221884 0.15826300 4.30655718 -0.5004 -154.25094901 0.15237085 4.14622369 -0.3198 -153.70680348 0.70256099 19.11766588 =========== =================== =================== =================== * Number of unique beta determinants 25827 * Number of unique alpha determinants 25827 .. >>>>> [ RES MEM : 21.512276 GB ] [ VIRT MEM : 27.774342 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3851.627111 s ] [ CPU TIME: 265965.427231 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 142028 * Number of threads for diagonalization 72 * Memory(Gb) 0.3063452094793320 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.9693893203 0.000032 0.312E-01 -153.7898297632 0.000067 0.180E-01 2 -154.0638965792 0.000003 0.202E-02 -153.8480919109 0.000003 0.204E-02 3 -154.0650444856 0.000001 0.942E-04 -153.8491000275 0.000001 0.244E-03 4 -154.0651860772 0.000000 0.421E-05 -153.8494838822 0.000001 0.383E-04 5 -154.0651951105 0.000000 0.209E-06 -153.8495475119 0.000000 0.308E-05 6 -154.0651955594 0.000000 0.106E-07 -153.8495519731 0.000000 0.295E-06 7 -154.0651955796 0.000000 0.452E-09 -153.8495523932 0.000000 0.224E-07 8 -154.0651955804 0.000000 0.215E-10 -153.8495524256 0.000000 0.179E-08 9 -154.0651955805 0.000000 0.107E-11 -153.8495524279 0.000000 0.166E-09 10 -154.0651955805 -0.000000 0.525E-13 -153.8495524282 0.000000 0.240E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 21.752640 GB ] [ VIRT MEM : 28.040379 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3888.743688 s ] [ CPU TIME: 268625.167870 s ] <<<<< .. .. >>>>> [ RES MEM : 21.683018 GB ] [ VIRT MEM : 27.944180 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3888.753430 s ] [ CPU TIME: 268625.869178 s ] <<<<< .. * Energy of state 1 -154.0651955804569 * S^2 of state 1 -0.3931783478002840E-12 * Energy of state 2 -153.8495524281560 * S^2 of state 2 0.1353913696665115E-09 * Saved determinants 142028 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.128508 0.8861255 # Total weight 1.128508 1.051339 .. >>>>> [ RES MEM : 21.626263 GB ] [ VIRT MEM : 27.884464 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3892.574937 s ] [ CPU TIME: 268711.370167 s ] <<<<< .. * Number of generators 141830 .. >>>>> [ RES MEM : 21.626263 GB ] [ VIRT MEM : 27.884464 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3892.575563 s ] [ CPU TIME: 268711.415543 s ] <<<<< .. * Number of selectors 141830 * Number of comb teeth 100 * pt2_n_tasks_max 15 * PT2 Energy denominator -154.0651955804569 * PT2 Energy denominator -153.8495524281560 .. >>>>> [ RES MEM : 21.698837 GB ] [ VIRT MEM : 27.955536 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3892.735651 s ] [ CPU TIME: 268722.752615 s ] <<<<< .. * Number of generators 141130 .. >>>>> [ RES MEM : 21.698837 GB ] [ VIRT MEM : 27.955536 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3892.736281 s ] [ CPU TIME: 268722.797846 s ] <<<<< .. * Number of selectors 141130 * Number of comb teeth 100 * pt2_n_tasks_max 15 * Number of tasks 186142 * Number of fragmented tasks 16704 * Number of threads for PT2 72 * Memory (Gb) 3.507479150220752 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3516732570 0.168E-02 1.5269164450 0.0651825041 412.4139 4 -154.3510156193 0.134E-02 1.5226217315 0.0650548909 622.6238 7 -154.3512097433 0.877E-03 1.5255552590 0.0650248737 687.9740 9 -154.3507933659 0.981E-03 1.5229202423 0.0649349448 715.4990 11 -154.3510033804 0.815E-03 1.5243000815 0.0649585222 790.4525 14 -154.3510805278 0.704E-03 1.5239656299 0.0650053773 972.9519 15 -154.3511400248 0.657E-03 1.5241918487 0.0650148301 976.6240 20 -154.3511461280 0.589E-03 1.5239081579 0.0650154497 1048.6791 22 -154.3511202873 0.551E-03 1.5235431187 0.0650097178 1063.1699 24 -154.3512482931 0.516E-03 1.5237637925 0.0650466499 1110.3027 27 -154.3511783278 0.472E-03 1.5237567351 0.0650251469 1163.9881 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 24.665958 GB ] [ VIRT MEM : 30.267948 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5057.493544 s ] [ CPU TIME: 352278.888875 s ] <<<<< .. * Number of generators 141635 .. >>>>> [ RES MEM : 24.665958 GB ] [ VIRT MEM : 30.267948 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5057.494180 s ] [ CPU TIME: 352278.934186 s ] <<<<< .. * Number of selectors 141635 * Number of comb teeth 100 * pt2_n_tasks_max 15 * Number of tasks 173725 * Number of fragmented tasks 13447 * Number of threads for PT2 72 * Memory (Gb) 3.507504114694894 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1616348059 0.683E-03 1.6343551713 0.0718569897 505.3623 4 -154.1624411630 0.768E-03 1.6395268516 0.0720246890 781.9404 6 -154.1616888708 0.591E-03 1.6363630836 0.0718401331 842.8624 7 -154.1621187996 0.535E-03 1.6385947293 0.0719292390 850.1550 8 -154.1621483721 0.345E-03 1.6391775373 0.0719113784 885.6670 9 -154.1622319480 0.342E-03 1.6380546990 0.0719919045 1011.6970 ========== ================= =========== =============== =============== ================= n_d = 200857 Using pt2-matching weight in selection # PT2 weight 1.128508 0.8861255 # Total weight 1.128508 1.051339 .. >>>>> [ RES MEM : 28.011864 GB ] [ VIRT MEM : 33.550953 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6070.023122 s ] [ CPU TIME: 424926.093157 s ] <<<<< .. * Number of generators 141830 .. >>>>> [ RES MEM : 28.011864 GB ] [ VIRT MEM : 33.550953 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6070.023742 s ] [ CPU TIME: 424926.138047 s ] <<<<< .. * Number of selectors 141830 * Number of comb teeth 100 * pt2_n_tasks_max 15 Using pt2-matching weight in selection # PT2 weight 0.9272341 1.078476 # Total weight 0.9272341 1.279553 * Correlation ratio 0.5783263416117529 Summary at N_det = 142028 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.06519558 -153.84955243 # Excit. (au) 0.00000000 0.21564315 # Excit. (eV) 0.00000000 5.86795135 # PT2 -0.28598275 0.00047234 -0.31286741 0.00034188 # rPT2 -0.26852206 0.00044350 -0.29183605 0.00031890 # # E+PT2 -154.35117833 0.00047234 -154.16241984 0.00034188 # E+rPT2 -154.33371764 0.00044350 -154.14138848 0.00031890 # Excit. (au) 0.00000000 0.00066798 0.18875849 0.00058308 # Excit. (eV) 0.00000000 0.01817680 5.13638218 0.01586646 # ============ ============================= ============================= N_det = 142028 N_states = 2 N_sop = 28048 * State 1 < S^2 > = -3.931783478002840E-013 E = -154.065195580457 Variance = 1.52375673510966 PT norm = 0.255000288043581 PT2 = -0.285982747302597 rPT2 = -0.268522060849356 E+PT2 = -154.351178327760 +/- 4.723366909834259E-004 E+rPT2 = -154.333717641306 +/- 4.434981581019436E-004 * State 2 < S^2 > = 1.353913696665115E-010 E = -153.849552428156 Variance = 1.63796826022451 PT norm = 0.268450476712987 PT2 = -0.312867408274581 rPT2 = -0.291836051093808 E+PT2 = -154.162419836431 +/- 3.418800452713476E-004 E+rPT2 = -154.141388479250 +/- 3.188984206120918E-004 ----- Variational Energy difference (au | eV) Delta E = 0.215643152300913 5.86795135024214 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.188758491328929 5.13638217696638 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.192329162056467 5.23354511440892 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.431796800073 Vee = 148.790775699026 Vecp = 0.000000000000000E+000 T = 153.737253883974 State 2 --------- Vnn = 98.8385716366158 Ven = -553.521191040127 Vee = 147.268816172313 Vecp = 0.000000000000000E+000 T = 153.564250803042 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3466 -154.39421985 -0.4032 -154.39240096 -0.4359 -154.39355737 -0.4504 -154.39433591 -0.4763 -154.39542964 -0.4981 -154.39697330 -0.5128 -154.39870443 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.3431 -154.18854816 0.20567168 5.59661375 -0.3892 -154.19376394 0.19863701 5.40519058 -0.4294 -154.19999631 0.19356106 5.26706676 -0.4720 -154.21104988 0.18328603 4.98746879 -0.4901 -154.22013214 0.17529750 4.77008977 -0.4969 -154.22538714 0.17158617 4.66909922 -0.5004 -154.23190222 0.16680221 4.53892112 =========== =================== =================== =================== * Number of unique beta determinants 57899 * Number of unique alpha determinants 57899 .. >>>>> [ RES MEM : 27.997227 GB ] [ VIRT MEM : 33.607613 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6090.712027 s ] [ CPU TIME: 426403.095982 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 342724 * Number of threads for diagonalization 72 * Memory(Gb) 0.7188688665628433 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.0649799681 0.000047 0.255E-01 -153.8494436080 0.000042 0.186E-01 2 -154.1586952083 0.000002 0.157E-02 -153.9186756309 0.000002 0.133E-02 3 -154.1597253459 0.000000 0.697E-04 -153.9195452637 0.000000 0.155E-03 4 -154.1598445067 0.000000 0.284E-05 -153.9198036979 0.000001 0.211E-04 5 -154.1598513218 0.000000 0.169E-06 -153.9198435029 0.000000 0.209E-05 6 -154.1598517268 0.000000 0.106E-07 -153.9198464601 0.000000 0.143E-06 7 -154.1598517481 0.000000 0.582E-09 -153.9198466945 0.000000 0.826E-08 8 -154.1598517492 0.000000 0.351E-10 -153.9198467085 0.000000 0.553E-09 9 -154.1598517493 -0.000000 0.158E-11 -153.9198467094 0.000000 0.482E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 28.390415 GB ] [ VIRT MEM : 34.078125 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6274.191133 s ] [ CPU TIME: 439469.205246 s ] <<<<< .. .. >>>>> [ RES MEM : 28.083969 GB ] [ VIRT MEM : 33.694813 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6274.241299 s ] [ CPU TIME: 439472.809204 s ] <<<<< .. * Energy of state 1 -154.1598517492738 * S^2 of state 1 -0.2170425911355285E-12 * Energy of state 2 -153.9198467093786 * S^2 of state 2 0.3831743771359123E-09 * Saved determinants 342724 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.9272341 1.078476 # Total weight 0.9272341 1.243708 .. >>>>> [ RES MEM : 28.039421 GB ] [ VIRT MEM : 33.647141 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6282.775140 s ] [ CPU TIME: 439617.263449 s ] <<<<< .. * Number of generators 342237 .. >>>>> [ RES MEM : 28.039421 GB ] [ VIRT MEM : 33.647141 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6282.776226 s ] [ CPU TIME: 439617.340977 s ] <<<<< .. * Number of selectors 342237 * Number of comb teeth 100 * pt2_n_tasks_max 35 * PT2 Energy denominator -154.1598517492738 * PT2 Energy denominator -153.9198467093786 .. >>>>> [ RES MEM : 28.271286 GB ] [ VIRT MEM : 33.876633 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6283.151076 s ] [ CPU TIME: 439643.833473 s ] <<<<< .. * Number of generators 340485 .. >>>>> [ RES MEM : 28.271286 GB ] [ VIRT MEM : 33.876633 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6283.152130 s ] [ CPU TIME: 439643.908659 s ] <<<<< .. * Number of selectors 340485 * Number of comb teeth 100 * pt2_n_tasks_max 35 * Number of tasks 526505 * Number of fragmented tasks 34475 * Number of threads for PT2 72 * Memory (Gb) 8.348263941518962 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3579058557 0.223E-02 1.1920767567 0.0392154533 763.1322 4 -154.3588150920 0.180E-02 1.1957395167 0.0394067959 866.9062 5 -154.3588720808 0.137E-02 1.1930490900 0.0395287347 952.8652 6 -154.3585514337 0.115E-02 1.1893186427 0.0395084561 1312.2338 7 -154.3584892942 0.925E-03 1.1885918518 0.0395126087 1473.1025 9 -154.3580324899 0.807E-03 1.1867953544 0.0393880286 1477.2562 13 -154.3572579050 0.733E-03 1.1782430302 0.0393293941 1573.0883 14 -154.3571719900 0.683E-03 1.1784143837 0.0392988577 1679.3242 17 -154.3570840465 0.588E-03 1.1773012895 0.0392861161 2317.6533 28 -154.3562682582 0.546E-03 1.1717551961 0.0391402989 2466.1013 32 -154.3563044473 0.472E-03 1.1711648035 0.0391754917 2732.9102 36 -154.3563826680 0.428E-03 1.1718198125 0.0391754325 2855.3481 42 -154.3562426257 0.412E-03 1.1699558361 0.0391763473 2957.9335 43 -154.3561881938 0.406E-03 1.1695267800 0.0391682697 3278.7492 51 -154.3563549943 0.359E-03 1.1700276779 0.0392181298 3373.2142 52 -154.3563891009 0.370E-03 1.1701676458 0.0392252469 3375.0403 54 -154.3563734020 0.358E-03 1.1701574463 0.0392180971 3417.6402 55 -154.3562824647 0.363E-03 1.1697113514 0.0392002806 3537.4410 56 -154.3562826228 0.357E-03 1.1698180398 0.0391980730 3623.6441 60 -154.3563047217 0.339E-03 1.1697940392 0.0392044511 3666.2834 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 29.001595 GB ] [ VIRT MEM : 34.041996 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9951.540543 s ] [ CPU TIME: 702833.701291 s ] <<<<< .. * Number of generators 341642 .. >>>>> [ RES MEM : 29.001595 GB ] [ VIRT MEM : 34.041996 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9951.541644 s ] [ CPU TIME: 702833.779877 s ] <<<<< .. * Number of selectors 341642 * Number of comb teeth 100 * pt2_n_tasks_max 35 * Number of tasks 462890 * Number of fragmented tasks 25542 * Number of threads for PT2 72 * Memory (Gb) 8.348321137353778 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1641721175 0.376E-03 1.3711214255 0.0520590529 1001.6746 4 -154.1638395843 0.137E-03 1.3694203995 0.0519727994 1062.3428 5 -154.1636859428 0.305E-03 1.3671932525 0.0519994986 1422.2756 ========== ================= =========== =============== =============== ================= n_d = 484684 Using pt2-matching weight in selection # PT2 weight 0.9272341 1.078476 # Total weight 0.9272341 1.243708 .. >>>>> [ RES MEM : 30.823158 GB ] [ VIRT MEM : 35.647533 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11376.930891 s ] [ CPU TIME: 805062.603646 s ] <<<<< .. * Number of generators 342237 .. >>>>> [ RES MEM : 30.823158 GB ] [ VIRT MEM : 35.647533 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11376.942008 s ] [ CPU TIME: 805063.391696 s ] <<<<< .. * Number of selectors 342237 * Number of comb teeth 100 * pt2_n_tasks_max 35 Using pt2-matching weight in selection # PT2 weight 0.5756041 1.736503 # Total weight 0.5756041 2.002550 * Correlation ratio 0.7100102873062705 Summary at N_det = 342724 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.15985175 -153.91984671 # Excit. (au) 0.00000000 0.24000504 # Excit. (eV) 0.00000000 6.53087234 # PT2 -0.19648899 0.00033088 -0.24383923 0.00030486 # rPT2 -0.18907658 0.00031840 -0.23178645 0.00028979 # # E+PT2 -154.35634074 0.00033088 -154.16368594 0.00030486 # E+rPT2 -154.34892833 0.00031840 -154.15163316 0.00028979 # Excit. (au) 0.00000000 0.00046794 0.19265479 0.00044992 # Excit. (eV) 0.00000000 0.01273324 5.24240597 0.01224283 # ============ ============================= ============================= N_det = 342724 N_states = 2 N_sop = 65243 * State 1 < S^2 > = -2.170425911355285E-013 E = -154.159851749274 Variance = 1.17038098344164 PT norm = 0.197997938259445 PT2 = -0.196488985813402 rPT2 = -0.189076581868462 E+PT2 = -154.356340735087 +/- 3.308819422590866E-004 E+rPT2 = -154.348928331142 +/- 3.183996618709141E-004 * State 2 < S^2 > = 3.831743771359123E-010 E = -153.919846709379 Variance = 1.36719325251165 PT norm = 0.228033985545606 PT2 = -0.243839233395962 rPT2 = -0.231786454013381 E+PT2 = -154.163685942775 +/- 3.048624546643912E-004 E+rPT2 = -154.151633163392 +/- 2.897933459859900E-004 ----- Variational Energy difference (au | eV) Delta E = 0.240005039895152 6.53087233649993 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.192654792312592 5.24240596846676 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.197295167750212 5.36867706506443 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.634649089093 Vee = 148.770472245442 Vecp = 0.000000000000000E+000 T = 153.865753457762 State 2 --------- Vnn = 98.8385716366158 Ven = -553.318155060591 Vee = 146.979998799005 Vecp = 0.000000000000000E+000 T = 153.579737915591 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2685 -154.38512907 -0.3466 -154.38873284 -0.4032 -154.38921523 -0.4359 -154.39022920 -0.4504 -154.39089940 -0.4763 -154.39174085 -0.4981 -154.39283361 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.2918 -154.19117679 0.19395228 5.27771242 -0.3431 -154.19016561 0.19856723 5.40329154 -0.3892 -154.19216094 0.19705429 5.36212255 -0.4294 -154.19582900 0.19440019 5.28990081 -0.4720 -154.20306259 0.18783681 5.11130196 -0.4901 -154.20960960 0.18213125 4.95604569 -0.4969 -154.21372520 0.17910842 4.87379022 =========== =================== =================== =================== * Number of unique beta determinants 133498 * Number of unique alpha determinants 133498 .. >>>>> [ RES MEM : 31.445354 GB ] [ VIRT MEM : 36.511349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11489.846670 s ] [ CPU TIME: 812863.210981 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 826647 * Number of threads for diagonalization 72 * Memory(Gb) 1.705643739551306 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.1594152158 0.000228 0.136E-01 -153.9194959114 0.000225 0.200E-01 2 -154.2186341345 0.000003 0.563E-03 -154.0035369153 0.000006 0.880E-03 3 -154.2190816853 0.000000 0.366E-04 -154.0044476172 0.000001 0.797E-04 4 -154.2191375834 0.000000 0.101E-05 -154.0045605874 0.000000 0.919E-05 5 -154.2191399542 0.000000 0.874E-07 -154.0045715454 0.000000 0.115E-05 6 -154.2191401378 0.000000 0.569E-08 -154.0045731022 0.000000 0.994E-07 7 -154.2191401503 0.000000 0.291E-09 -154.0045732633 0.000000 0.871E-08 8 -154.2191401510 0.000000 0.151E-10 -154.0045732787 0.000000 0.598E-09 9 -154.2191401510 0.000000 0.785E-12 -154.0045732797 0.000000 0.511E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 32.060242 GB ] [ VIRT MEM : 37.407745 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12494.630864 s ] [ CPU TIME: 882020.837411 s ] <<<<< .. .. >>>>> [ RES MEM : 31.321289 GB ] [ VIRT MEM : 36.483418 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12494.722906 s ] [ CPU TIME: 882026.557257 s ] <<<<< .. * Energy of state 1 -154.2191401509941 * S^2 of state 1 0.1421459907197440E-11 * Energy of state 2 -154.0045732797349 * S^2 of state 2 0.1594936513067342E-09 * Saved determinants 826647 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.5756041 1.736503 # Total weight 0.5756041 2.012387 .. >>>>> [ RES MEM : 31.328552 GB ] [ VIRT MEM : 36.489590 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12515.467019 s ] [ CPU TIME: 882321.387117 s ] <<<<< .. * Number of generators 824679 .. >>>>> [ RES MEM : 31.328552 GB ] [ VIRT MEM : 36.489590 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12515.469211 s ] [ CPU TIME: 882321.545049 s ] <<<<< .. * Number of selectors 824679 * Number of comb teeth 100 * pt2_n_tasks_max 83 * PT2 Energy denominator -154.2191401509941 * PT2 Energy denominator -154.0045732797349 .. >>>>> [ RES MEM : 31.923393 GB ] [ VIRT MEM : 37.086685 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12516.369895 s ] [ CPU TIME: 882368.975676 s ] <<<<< .. * Number of generators 817937 .. >>>>> [ RES MEM : 31.923393 GB ] [ VIRT MEM : 37.086685 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12516.371984 s ] [ CPU TIME: 882369.126217 s ] <<<<< .. * Number of selectors 817937 * Number of comb teeth 100 * pt2_n_tasks_max 82 * Number of tasks 1389755 * Number of fragmented tasks 52698 * Number of threads for PT2 72 * Memory (Gb) 20.02027322348207 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3599228960 0.692E-03 0.9116135635 0.0254456333 2320.0099 9 -154.3608922523 0.121E-02 0.9120704983 0.0257768434 2383.1545 10 -154.3609584933 0.112E-02 0.9126282807 0.0257904926 2502.9684 11 -154.3613427009 0.109E-02 0.9155336492 0.0258441820 2569.0555 13 -154.3611036602 0.952E-03 0.9147884570 0.0257857409 3209.6084 14 -154.3610365825 0.883E-03 0.9151267483 0.0257632464 3232.3252 18 -154.3610432615 0.695E-03 0.9148466328 0.0257671697 3236.9305 20 -154.3610100600 0.624E-03 0.9139159882 0.0257724964 3335.2700 21 -154.3611596702 0.612E-03 0.9149328121 0.0258005445 3815.8105 25 -154.3613577071 0.542E-03 0.9160045946 0.0258401600 4219.8744 27 -154.3614956095 0.524E-03 0.9170753266 0.0258604546 4353.7873 30 -154.3613574924 0.484E-03 0.9153947787 0.0258553619 4366.8915 31 -154.3613013441 0.471E-03 0.9152349499 0.0258438417 4594.3808 32 -154.3613406080 0.458E-03 0.9151131481 0.0258604611 4927.7441 37 -154.3612016875 0.404E-03 0.9128391948 0.0258684789 4991.8534 39 -154.3612334309 0.390E-03 0.9134301441 0.0258670123 5015.0579 40 -154.3612632079 0.381E-03 0.9137452772 0.0258690737 5373.1647 41 -154.3614177004 0.403E-03 0.9154362997 0.0258824216 5420.5934 45 -154.3614978702 0.392E-03 0.9158816535 0.0258974696 5563.3015 47 -154.3613676890 0.386E-03 0.9148586642 0.0258783771 5807.7214 48 -154.3614599444 0.389E-03 0.9155787566 0.0258912816 5880.7934 51 -154.3615097731 0.377E-03 0.9157073442 0.0259063603 6762.3884 58 -154.3615087464 0.363E-03 0.9158562351 0.0259069366 7053.5395 69 -154.3615412973 0.310E-03 0.9160512944 0.0259125396 7122.7338 73 -154.3614852127 0.303E-03 0.9160124089 0.0258994865 7776.4964 81 -154.3613967914 0.282E-03 0.9153794792 0.0258884005 7906.2805 82 -154.3613778793 0.273E-03 0.9153376850 0.0258850829 7911.9215 85 -154.3614330528 0.269E-03 0.9157551166 0.0258926356 8047.8789 86 -154.3614437208 0.266E-03 0.9158818468 0.0258931406 8050.8768 87 -154.3614602656 0.264E-03 0.9159393195 0.0258965919 8373.1248 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 26.796680 GB ] [ VIRT MEM : 31.360046 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20895.407502 s ] [ CPU TIME: 1483225.538093 s ] <<<<< .. * Number of generators 823808 .. >>>>> [ RES MEM : 26.796680 GB ] [ VIRT MEM : 31.360046 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20895.409625 s ] [ CPU TIME: 1483225.691083 s ] <<<<< .. * Number of selectors 823808 * Number of comb teeth 100 * pt2_n_tasks_max 83 * Number of tasks 1318632 * Number of fragmented tasks 52455 * Number of threads for PT2 72 * Memory (Gb) 20.02060186177492 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1703154601 0.176E-02 1.0082620627 0.0322726367 2301.0295 4 -154.1722605149 0.253E-02 1.0222264357 0.0325987082 2979.7706 8 -154.1720243056 0.125E-02 1.0197036458 0.0325323798 3142.4385 9 -154.1726139279 0.125E-02 1.0235779655 0.0326262840 3621.4118 10 -154.1729769506 0.109E-02 1.0253944429 0.0326939858 3795.4675 12 -154.1727562404 0.830E-03 1.0242687741 0.0326466302 4012.9934 14 -154.1724888798 0.730E-03 1.0222483642 0.0326067116 4024.6450 15 -154.1724683567 0.679E-03 1.0215311604 0.0326226615 4540.7546 20 -154.1728479363 0.652E-03 1.0239861520 0.0326957401 4741.9786 21 -154.1730329280 0.648E-03 1.0252997906 0.0327278204 4856.7216 22 -154.1730921411 0.620E-03 1.0259686377 0.0327302880 5422.4159 26 -154.1730798504 0.587E-03 1.0258917152 0.0327340526 5816.3786 27 -154.1732932233 0.604E-03 1.0280287900 0.0327541354 5940.9878 28 -154.1732451765 0.584E-03 1.0274071871 0.0327547355 6536.2681 34 -154.1732231486 0.493E-03 1.0280672510 0.0327325273 7250.9015 41 -154.1731533392 0.429E-03 1.0273955283 0.0327251193 7323.1785 43 -154.1731425744 0.410E-03 1.0272340918 0.0327250931 7786.4450 45 -154.1731222304 0.392E-03 1.0274592626 0.0327182495 8262.6099 52 -154.1730456557 0.341E-03 1.0271136692 0.0326989503 8322.3525 55 -154.1729424552 0.336E-03 1.0264823961 0.0326786969 8473.2356 56 -154.1729362643 0.330E-03 1.0263173664 0.0326808352 8478.2107 58 -154.1729605664 0.317E-03 1.0260880200 0.0326970310 8965.0300 62 -154.1729415485 0.308E-03 1.0259760141 0.0326961125 9167.6393 ========== ================= =========== =============== =============== ================= n_d = 1169055 Using pt2-matching weight in selection # PT2 weight 0.5756041 1.736503 # Total weight 0.5756041 2.012387 .. >>>>> [ RES MEM : 28.623589 GB ] [ VIRT MEM : 33.060669 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30069.374723 s ] [ CPU TIME: 2140892.040236 s ] <<<<< .. * Number of generators 824679 .. >>>>> [ RES MEM : 28.623589 GB ] [ VIRT MEM : 33.060669 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30069.376862 s ] [ CPU TIME: 2140892.192320 s ] <<<<< .. * Number of selectors 824679 * Number of comb teeth 100 * pt2_n_tasks_max 83 Using pt2-matching weight in selection # PT2 weight 0.4089988 2.443867 # Total weight 0.4089988 2.832131 * Correlation ratio 0.7901508499876526 Summary at N_det = 826647 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.21914015 -154.00457328 # Excit. (au) 0.00000000 0.21456687 # Excit. (eV) 0.00000000 5.83866424 # PT2 -0.14228379 0.00025490 -0.16827762 0.00030291 # rPT2 -0.13869261 0.00024847 -0.16295195 0.00029333 # # E+PT2 -154.36142394 0.00025490 -154.17285090 0.00030291 # E+rPT2 -154.35783276 0.00024847 -154.16752523 0.00029333 # Excit. (au) 0.00000000 0.00036048 0.18857305 0.00039589 # Excit. (eV) 0.00000000 0.00980926 5.13133595 0.01077281 # ============ ============================= ============================= N_det = 826647 N_states = 2 N_sop = 148063 * State 1 < S^2 > = 1.421459907197440E-012 E = -154.219140150994 Variance = 0.915593582149256 PT norm = 0.160913218880065 PT2 = -0.142283790583390 rPT2 = -0.138692613855079 E+PT2 = -154.361423941577 +/- 2.549003437699309E-004 E+rPT2 = -154.357832764849 +/- 2.484667775932647E-004 * State 2 < S^2 > = 1.594936513067342E-010 E = -154.004573279735 Variance = 1.02534761214339 PT norm = 0.180782814506455 PT2 = -0.168277615936849 rPT2 = -0.162951950857976 E+PT2 = -154.172850895672 +/- 3.029148789405213E-004 E+rPT2 = -154.167525230593 +/- 2.933282016889847E-004 ----- Variational Energy difference (au | eV) Delta E = 0.214566871259251 5.83866423991995 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.188573045905792 5.13133594800209 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.190307534256362 5.17853379847919 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.760008073861 Vee = 148.752169407246 Vecp = 0.000000000000000E+000 T = 153.950126879005 State 2 --------- Vnn = 98.8385716366158 Ven = -553.381963060118 Vee = 146.889297276084 Vecp = 0.000000000000000E+000 T = 153.649520867683 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1891 -154.38234412 -0.2685 -154.38384759 -0.3466 -154.38637030 -0.4032 -154.38711966 -0.4359 -154.38799265 -0.4504 -154.38856994 -0.4763 -154.38925047 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.2318 -154.20514653 0.17719759 4.82179386 -0.2918 -154.20008211 0.18376549 5.00051553 -0.3431 -154.19733689 0.18903342 5.14386327 -0.3892 -154.19689011 0.19022955 5.17641186 -0.4294 -154.19812684 0.18986581 5.16651392 -0.4720 -154.20200417 0.18656577 5.07671524 -0.4901 -154.20610458 0.18314589 4.98365542 =========== =================== =================== =================== * Number of unique beta determinants 300776 * Number of unique alpha determinants 300776 .. >>>>> [ RES MEM : 29.543655 GB ] [ VIRT MEM : 34.627346 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30594.107832 s ] [ CPU TIME: 2176508.113592 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 1993822 * Number of threads for diagonalization 72 * Memory(Gb) 4.016925040632486 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.2185376331 0.000233 0.635E-02 -154.0038323617 0.000326 0.116E-01 2 -154.2487801919 0.000002 0.194E-03 -154.0565491062 0.000006 0.244E-02 3 -154.2490174276 0.000000 0.324E-04 -154.0585683681 0.000001 0.374E-03 4 -154.2490714083 0.000000 0.462E-05 -154.0598044892 0.000002 0.217E-03 5 -154.2490812822 0.000000 0.431E-06 -154.0601645150 0.000000 0.223E-04 6 -154.2490820980 0.000000 0.251E-07 -154.0602006260 0.000000 0.141E-05 7 -154.2490821542 0.000000 0.190E-08 -154.0602035475 0.000000 0.180E-06 8 -154.2490821583 0.000000 0.115E-09 -154.0602038851 0.000000 0.155E-07 9 -154.2490821586 0.000000 0.774E-11 -154.0602039176 0.000000 0.148E-08 10 -154.2490821586 0.000000 0.433E-12 -154.0602039205 0.000000 0.105E-09 11 -154.2490821586 0.000000 0.255E-13 -154.0602039207 0.000000 0.805E-11 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 31.600910 GB ] [ VIRT MEM : 36.945435 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36345.617643 s ] [ CPU TIME: 2566565.717141 s ] <<<<< .. .. >>>>> [ RES MEM : 29.640171 GB ] [ VIRT MEM : 34.716419 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36345.860866 s ] [ CPU TIME: 2566572.925040 s ] <<<<< .. * Energy of state 1 -154.2490821585711 * S^2 of state 1 0.8445603802680187E-13 * Energy of state 2 -154.0602039207300 * S^2 of state 2 0.2576194939710394E-11 * Saved determinants 1993822 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.4089988 2.443867 # Total weight 0.4089988 3.088240 .. >>>>> [ RES MEM : 29.325272 GB ] [ VIRT MEM : 34.403633 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36395.180406 s ] [ CPU TIME: 2567216.324935 s ] <<<<< .. * Number of generators 1979355 .. >>>>> [ RES MEM : 29.325272 GB ] [ VIRT MEM : 34.403633 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36395.185210 s ] [ CPU TIME: 2567216.670430 s ] <<<<< .. * Number of selectors 1979355 * Number of comb teeth 100 * pt2_n_tasks_max 198 * PT2 Energy denominator -154.2490821585711 * PT2 Energy denominator -154.0602039207300 .. >>>>> [ RES MEM : 30.630768 GB ] [ VIRT MEM : 35.709999 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36397.526369 s ] [ CPU TIME: 2567308.580834 s ] <<<<< .. * Number of generators 1941068 .. >>>>> [ RES MEM : 30.630768 GB ] [ VIRT MEM : 35.709999 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36397.531000 s ] [ CPU TIME: 2567308.914002 s ] <<<<< .. * Number of selectors 1941068 * Number of comb teeth 100 * pt2_n_tasks_max 195 * Number of tasks 3151890 * Number of fragmented tasks 65882 * Number of threads for PT2 72 * Memory (Gb) 48.17059945449233 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3667674768 0.170E-02 0.7856064150 0.0203738981 3621.0982 5 -154.3663393482 0.890E-03 0.7842591249 0.0202829347 5561.3547 12 -154.3662887237 0.587E-03 0.7877278419 0.0202113278 6701.4736 13 -154.3663030126 0.539E-03 0.7884027245 0.0201898445 6804.2556 18 -154.3658087714 0.527E-03 0.7842142858 0.0201249538 7257.2690 25 -154.3652867478 0.579E-03 0.7788182176 0.0200726612 8145.7088 33 -154.3655657720 0.568E-03 0.7811093446 0.0201109943 8210.9017 34 -154.3655236865 0.552E-03 0.7809604970 0.0200997943 8443.2416 35 -154.3654335688 0.544E-03 0.7801994378 0.0200884554 8673.6616 36 -154.3655044647 0.533E-03 0.7803054142 0.0201046278 9326.0047 38 -154.3655934687 0.495E-03 0.7804121454 0.0201339981 9964.9237 41 -154.3656267218 0.461E-03 0.7803896694 0.0201420415 10032.0766 47 -154.3654805095 0.403E-03 0.7785526576 0.0201385071 10377.7596 49 -154.3653641044 0.395E-03 0.7776652581 0.0201178103 10617.6730 52 -154.3655272625 0.389E-03 0.7787273645 0.0201433991 12281.1935 55 -154.3656268501 0.397E-03 0.7793305216 0.0201618569 13055.4274 74 -154.3654711706 0.361E-03 0.7774931482 0.0201521424 13095.0066 77 -154.3654436709 0.364E-03 0.7771746455 0.0201487704 15067.4637 78 -154.3654724495 0.360E-03 0.7776075032 0.0201492517 15415.3036 79 -154.3655576725 0.366E-03 0.7780532660 0.0201664994 15436.2996 97 -154.3657043605 0.304E-03 0.7797195018 0.0201780709 15720.2548 105 -154.3655807865 0.292E-03 0.7787672289 0.0201568816 15948.3507 106 -154.3656020388 0.290E-03 0.7789182724 0.0201602359 16228.9895 110 -154.3656296228 0.288E-03 0.7788684466 0.0201724506 18049.2979 127 -154.3654100552 0.230E-03 0.7776513978 0.0201243375 19424.8398 128 -154.3653958962 0.229E-03 0.7774464674 0.0201243139 19436.2557 142 -154.3654051884 0.223E-03 0.7778411953 0.0201194586 21144.5305 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 31.073666 GB ] [ VIRT MEM : 35.953518 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57555.587125 s ] [ CPU TIME: 4084970.730003 s ] <<<<< .. * Number of generators 1979296 .. >>>>> [ RES MEM : 31.073666 GB ] [ VIRT MEM : 35.953518 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57555.591723 s ] [ CPU TIME: 4084971.060983 s ] <<<<< .. * Number of selectors 1979296 * Number of comb teeth 100 * pt2_n_tasks_max 198 * Number of tasks 3428686 * Number of fragmented tasks 90558 * Number of threads for PT2 72 * Memory (Gb) 48.17260446369648 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1929111780 0.150E-02 0.8639713412 0.0237074121 5340.0824 4 -154.1914171603 0.191E-02 0.8509947450 0.0235339196 5646.9128 6 -154.1911147534 0.133E-02 0.8458005868 0.0235632417 6361.1876 8 -154.1907102666 0.999E-03 0.8459256187 0.0234649783 6842.8584 10 -154.1895559435 0.112E-02 0.8359159827 0.0233342862 7310.2777 13 -154.1897572921 0.888E-03 0.8378893002 0.0233675828 7582.8796 14 -154.1896951883 0.823E-03 0.8377712865 0.0233518011 8041.5284 16 -154.1897484787 0.755E-03 0.8371652701 0.0233772264 8919.2236 17 -154.1896630438 0.789E-03 0.8368303951 0.0233546269 9307.2226 18 -154.1896371343 0.744E-03 0.8359870497 0.0233740483 10587.7436 25 -154.1898398388 0.607E-03 0.8357188162 0.0234495413 11392.8229 29 -154.1900207659 0.544E-03 0.8373589708 0.0234625779 12166.3664 31 -154.1897238208 0.519E-03 0.8353195064 0.0234105877 13243.1506 36 -154.1896625394 0.429E-03 0.8346613852 0.0234049183 14062.5146 40 -154.1897866033 0.417E-03 0.8363458316 0.0234152256 14293.0696 41 -154.1898952335 0.433E-03 0.8371676791 0.0234333416 14947.2036 45 -154.1899081818 0.400E-03 0.8375241729 0.0234352563 15997.1310 50 -154.1899371080 0.375E-03 0.8375724801 0.0234411489 17160.8775 58 -154.1902473795 0.350E-03 0.8395505870 0.0234820951 17935.3546 63 -154.1901758428 0.316E-03 0.8390686868 0.0234735803 19058.4786 68 -154.1901822582 0.305E-03 0.8395680612 0.0234664271 19373.6166 73 -154.1902332896 0.294E-03 0.8396638170 0.0234831064 19866.4105 77 -154.1902883849 0.290E-03 0.8400287809 0.0234906968 21331.9082 82 -154.1903535639 0.279E-03 0.8404663811 0.0235006355 22032.6166 87 -154.1903981042 0.256E-03 0.8406736142 0.0235136049 22582.1337 88 -154.1903874018 0.253E-03 0.8405743836 0.0235118208 22595.7641 91 -154.1905080943 0.261E-03 0.8416700790 0.0235251056 23352.9730 98 -154.1904329489 0.256E-03 0.8410407692 0.0235119012 23436.3405 ========== ================= =========== =============== =============== ================= n_d = 2819690 Using pt2-matching weight in selection # PT2 weight 0.4089988 2.443867 # Total weight 0.4089988 3.088240 .. >>>>> [ RES MEM : 37.492229 GB ] [ VIRT MEM : 41.779064 GB ] <<<<< .. .. >>>>> [ WALL TIME: 81007.977798 s ] [ CPU TIME: 5766540.258639 s ] <<<<< .. * Number of generators 1979355 .. >>>>> [ RES MEM : 37.492229 GB ] [ VIRT MEM : 41.779064 GB ] <<<<< .. .. >>>>> [ WALL TIME: 81007.982398 s ] [ CPU TIME: 5766540.590619 s ] <<<<< .. * Number of selectors 1979355 * Number of comb teeth 100 * pt2_n_tasks_max 198 Using pt2-matching weight in selection # PT2 weight 0.3882090 2.574744 # Total weight 0.3882090 3.253626 * Correlation ratio 0.8287892420706376 Summary at N_det = 1993822 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.24908216 -154.06020392 # Excit. (au) 0.00000000 0.18887824 # Excit. (eV) 0.00000000 5.13964065 # PT2 -0.11636178 0.00020741 -0.13024566 0.00024687 # rPT2 -0.11406593 0.00020332 -0.12725347 0.00024120 # # E+PT2 -154.36544393 0.00020741 -154.19044958 0.00024687 # E+rPT2 -154.36314809 0.00020332 -154.18745739 0.00024120 # Excit. (au) 0.00000000 0.00029333 0.17499435 0.00032244 # Excit. (eV) 0.00000000 0.00798182 4.76184079 0.00877403 # ============ ============================= ============================= N_det = 1993822 N_states = 2 N_sop = 300516 * State 1 < S^2 > = 8.445603802680187E-014 E = -154.249082158571 Variance = 0.777961681583933 PT norm = 0.141870850479602 PT2 = -0.116361775478793 rPT2 = -0.114065931888767 E+PT2 = -154.365443934050 +/- 2.074131495937416E-004 E+rPT2 = -154.363148090460 +/- 2.033208422357404E-004 * State 2 < S^2 > = 2.576194939710394E-012 E = -154.060203920730 Variance = 0.841282958552677 PT norm = 0.153341422331365 PT2 = -0.130245658829495 rPT2 = -0.127253472618870 E+PT2 = -154.190449579560 +/- 2.468746164201862E-004 E+rPT2 = -154.187457393349 +/- 2.412030659850761E-004 ----- Variational Energy difference (au | eV) Delta E = 0.188878237841095 5.13964064680535 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.174994354490394 4.76184079002776 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.175690697111008 4.78078924527555 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.825928384199 Vee = 148.741727983990 Vecp = 0.000000000000000E+000 T = 153.996546605022 State 2 --------- Vnn = 98.8385716366158 Ven = -553.925169360179 Vee = 147.260660641319 Vecp = 0.000000000000000E+000 T = 153.765733161514 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1387 -154.38776763 -0.1891 -154.38427619 -0.2685 -154.38442587 -0.3466 -154.38608724 -0.4032 -154.38668183 -0.4359 -154.38736722 -0.4504 -154.38783132 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1630 -154.25850908 0.12925855 3.51730580 -0.2318 -154.22588200 0.15839419 4.31012711 -0.2918 -154.21620698 0.16821890 4.57747109 -0.3431 -154.21108301 0.17500423 4.76210941 -0.3892 -154.20860312 0.17807872 4.84577055 -0.4294 -154.20794984 0.17941738 4.88219741 -0.4720 -154.20948352 0.17834780 4.85309284 =========== =================== =================== =================== * Number of unique beta determinants 631280 * Number of unique alpha determinants 631280 .. >>>>> [ RES MEM : 39.530937 GB ] [ VIRT MEM : 45.187469 GB ] <<<<< .. .. >>>>> [ WALL TIME: 83260.143026 s ] [ CPU TIME: 5917918.646471 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 4806105 * Number of threads for diagonalization 72 * Memory(Gb) 9.254832763224840 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.2485852277 0.000224 0.334E-02 -154.0590559626 0.000443 0.600E-02 2 -154.2651829999 0.000003 0.149E-03 -154.0869586355 0.000007 0.196E-02 3 -154.2654103395 0.000000 0.173E-04 -154.0886430566 0.000001 0.387E-03 4 -154.2654752478 0.000000 0.581E-05 -154.0899736677 0.000004 0.205E-03 5 -154.2654868938 0.000000 0.441E-06 -154.0904438341 0.000001 0.207E-04 6 -154.2654880203 0.000000 0.786E-07 -154.0904922009 0.000000 0.390E-05 7 -154.2654881693 0.000000 0.603E-08 -154.0904992347 0.000000 0.308E-06 8 -154.2654881838 0.000000 0.647E-09 -154.0904999188 0.000000 0.303E-07 9 -154.2654881852 0.000000 0.590E-10 -154.0904999848 0.000000 0.336E-08 10 -154.2654881854 0.000000 0.433E-11 -154.0904999919 0.000000 0.332E-09 11 -154.2654881854 0.000000 0.325E-12 -154.0904999926 0.000000 0.469E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 44.754246 GB ] [ VIRT MEM : 51.056808 GB ] <<<<< .. .. >>>>> [ WALL TIME: 107887.365455 s ] [ CPU TIME: 7574662.988550 s ] <<<<< .. .. >>>>> [ RES MEM : 39.884281 GB ] [ VIRT MEM : 45.540680 GB ] <<<<< .. .. >>>>> [ WALL TIME: 107888.057484 s ] [ CPU TIME: 7574669.879581 s ] <<<<< .. * Energy of state 1 -154.2654881853896 * S^2 of state 1 0.2306714528370753E-11 * Energy of state 2 -154.0904999925885 * S^2 of state 2 0.2309036197097651E-09 * Saved determinants 4806105 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 0.3882090 2.574744 # Total weight 0.3882090 3.655438 .. >>>>> [ RES MEM : 38.851891 GB ] [ VIRT MEM : 43.510590 GB ] <<<<< .. .. >>>>> [ WALL TIME: 108007.740947 s ] [ CPU TIME: 7576116.886784 s ] <<<<< .. * Number of generators 4745317 .. >>>>> [ RES MEM : 38.851891 GB ] [ VIRT MEM : 43.510590 GB ] <<<<< .. .. >>>>> [ WALL TIME: 108007.751537 s ] [ CPU TIME: 7576117.637589 s ] <<<<< .. * Number of selectors 4745317 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.2654881853896 * PT2 Energy denominator -154.0904999925885 .. >>>>> [ RES MEM : 42.190506 GB ] [ VIRT MEM : 46.856800 GB ] <<<<< .. .. >>>>> [ WALL TIME: 108014.454399 s ] [ CPU TIME: 7576355.033954 s ] <<<<< .. * Number of generators 4600374 .. >>>>> [ RES MEM : 42.190506 GB ] [ VIRT MEM : 46.856800 GB ] <<<<< .. .. >>>>> [ WALL TIME: 108014.464208 s ] [ CPU TIME: 7576355.043686 s ] <<<<< .. * Number of selectors 4600374 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 6851649 * Number of fragmented tasks 75005 * Number of threads for PT2 72 * Memory (Gb) 115.9926886967570 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3697296443 0.146E-02 0.7104455852 0.0174932064 6529.2784 6 -154.3697343215 0.919E-03 0.7100092525 0.0174945662 7050.3526 7 -154.3700794744 0.842E-03 0.7119971919 0.0175628903 8116.2440 8 -154.3703369949 0.772E-03 0.7131622138 0.0176227331 8537.1639 9 -154.3702192994 0.689E-03 0.7114337246 0.0176235317 9543.9808 13 -154.3683151573 0.963E-03 0.6992833764 0.0172945751 9702.8797 14 -154.3684362113 0.899E-03 0.7004617378 0.0173081022 9991.6097 15 -154.3684874951 0.837E-03 0.7005423810 0.0173241539 11314.4225 19 -154.3684038358 0.675E-03 0.6993567033 0.0173235123 11407.5128 20 -154.3683153199 0.646E-03 0.6986613725 0.0173103782 11557.3778 21 -154.3681781605 0.629E-03 0.6975384458 0.0172902457 11730.6367 22 -154.3681369330 0.601E-03 0.6967248615 0.0172979873 12086.1986 23 -154.3683203209 0.603E-03 0.6986249966 0.0173223738 12417.7657 25 -154.3681296070 0.570E-03 0.6972619748 0.0172910582 12883.7599 26 -154.3679256477 0.542E-03 0.6962427217 0.0172401636 13108.1337 28 -154.3677696273 0.517E-03 0.6954393738 0.0172105265 16524.6965 38 -154.3678806062 0.447E-03 0.6968789776 0.0172191373 18036.5998 40 -154.3677930810 0.429E-03 0.6962737495 0.0172027570 20253.8736 52 -154.3676694401 0.411E-03 0.6954030887 0.0171807942 20449.0695 56 -154.3677262637 0.398E-03 0.6955052171 0.0171997853 20458.0438 59 -154.3677934281 0.366E-03 0.6958717883 0.0172088200 20465.5777 60 -154.3677775727 0.360E-03 0.6957893662 0.0172061173 20706.9138 61 -154.3677706466 0.354E-03 0.6959661837 0.0172021750 21728.2207 62 -154.3677297518 0.351E-03 0.6955269149 0.0171978406 24263.0029 65 -154.3677322418 0.342E-03 0.6953892398 0.0172013511 24580.8995 80 -154.3675801105 0.293E-03 0.6942865796 0.0171753644 26882.3347 89 -154.3675594100 0.278E-03 0.6937809065 0.0171805637 27196.0967 93 -154.3676905371 0.274E-03 0.6949075637 0.0172001911 27326.8207 97 -154.3676089269 0.276E-03 0.6945596360 0.0171820753 27542.6437 101 -154.3676030658 0.270E-03 0.6946001650 0.0171791304 29137.3645 111 -154.3674814323 0.252E-03 0.6942794526 0.0171460978 29623.0248 114 -154.3674687000 0.248E-03 0.6940532075 0.0171470848 30657.4897 116 -154.3674800511 0.244E-03 0.6940576024 0.0171500247 30774.4734 119 -154.3675267851 0.240E-03 0.6946442808 0.0171531243 32650.2416 131 -154.3675823333 0.216E-03 0.6951621704 0.0171626917 32891.0058 132 -154.3675731193 0.215E-03 0.6950028153 0.0171625395 35075.1975 143 -154.3675969080 0.201E-03 0.6955796624 0.0171596336 35909.4586 144 -154.3675748060 0.201E-03 0.6954009598 0.0171562667 35932.4587 146 -154.3675619416 0.201E-03 0.6952940292 0.0171538465 37008.8920 ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 47.902214 GB ] [ VIRT MEM : 53.453091 GB ] <<<<< .. .. >>>>> [ WALL TIME: 145055.856249 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 4744338 .. >>>>> [ RES MEM : 47.902214 GB ] [ VIRT MEM : 53.453091 GB ] <<<<< .. .. >>>>> [ WALL TIME: 145055.866663 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 4744338 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 7798974 * Number of fragmented tasks 132472 * Number of threads for PT2 72 * Memory (Gb) 115.9998054998368 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1992215215 0.103E-02 0.7335573411 0.0187380533 8098.3438 4 -154.2006301849 0.169E-02 0.7409122681 0.0189887552 9370.3892 5 -154.2006356103 0.141E-02 0.7374406364 0.0190291143 9372.2446 6 -154.2011223562 0.125E-02 0.7404569762 0.0190915010 9705.2506 7 -154.2008081795 0.109E-02 0.7382499117 0.0190310123 10177.9369 8 -154.2009063024 0.873E-03 0.7383721460 0.0190534361 10608.7405 9 -154.2008300332 0.771E-03 0.7367589709 0.0190670958 11546.7509 10 -154.2008205259 0.720E-03 0.7364763679 0.0190865764 14452.7738 14 -154.2020436245 0.102E-02 0.7445511997 0.0192893454 14548.8166 15 -154.2020132439 0.948E-03 0.7456172723 0.0192509717 14745.6520 17 -154.2021244856 0.843E-03 0.7458556035 0.0192717615 15967.2892 18 -154.2018913710 0.829E-03 0.7444191411 0.0192197275 16160.9981 19 -154.2018354585 0.755E-03 0.7440830958 0.0192114658 16181.5201 20 -154.2019001292 0.718E-03 0.7446614008 0.0192223043 16744.6869 21 -154.2017627934 0.697E-03 0.7438335029 0.0191897227 18178.1439 22 -154.2019085057 0.680E-03 0.7457281831 0.0191945694 18291.0352 24 -154.2018011208 0.628E-03 0.7447125259 0.0191845143 20616.3088 27 -154.2018819943 0.572E-03 0.7462535169 0.0191734437 21555.5719 30 -154.2018174341 0.503E-03 0.7458337843 0.0191667278 21954.1558 31 -154.2017746354 0.488E-03 0.7453305626 0.0191629548 24282.3029 35 -154.2021172295 0.473E-03 0.7475525788 0.0192131883 24624.9817 36 -154.2021216354 0.459E-03 0.7476492076 0.0192155488 25439.5149 37 -154.2021567506 0.448E-03 0.7475255374 0.0192277530 25615.3951 38 -154.2021062437 0.439E-03 0.7472791023 0.0192192597 26734.8766 40 -154.2022870821 0.428E-03 0.7485767780 0.0192495639 28840.0838 41 -154.2021860526 0.429E-03 0.7477454360 0.0192343160 29012.5189 44 -154.2022289700 0.424E-03 0.7482884801 0.0192421628 29325.3110 50 -154.2022840556 0.403E-03 0.7498811512 0.0192323702 30208.9638 51 -154.2023597261 0.402E-03 0.7504928074 0.0192421324 31437.6540 52 -154.2023862913 0.395E-03 0.7509173290 0.0192419726 31818.6169 54 -154.2023533672 0.373E-03 0.7505826665 0.0192403753 32480.6629 58 -154.2023005558 0.356E-03 0.7499734256 0.0192400278 33800.6318 61 -154.2022713862 0.335E-03 0.7498991668 0.0192316339 35153.3739 63 -154.2022430686 0.331E-03 0.7494754370 0.0192298890 35630.4024 69 -154.2021865427 0.319E-03 0.7488372034 0.0192215543 35732.2239 73 -154.2022528191 0.308E-03 0.7491923233 0.0192382099 37184.7808 77 -154.2023380940 0.303E-03 0.7502073090 0.0192430154 39517.6408 86 -154.2023289434 0.288E-03 0.7504645033 0.0192356310 39727.2749 87 -154.2023468868 0.279E-03 0.7506229488 0.0192372307 39920.8859 89 -154.2023465317 0.274E-03 0.7506813728 0.0192367685 40518.8579 91 -154.2023391118 0.268E-03 0.7505437276 0.0192360145 41657.6680 92 -154.2023273327 0.265E-03 0.7504487555 0.0192352127 42188.0629 93 -154.2023282681 0.262E-03 0.7506292207 0.0192325750 43706.1408 98 -154.2023531259 0.250E-03 0.7508235364 0.0192363973 45325.9288 109 -154.2025999378 0.241E-03 0.7531471850 0.0192660039 45930.4939 111 -154.2026293075 0.238E-03 0.7532889747 0.0192706865 48026.0098 122 -154.2025786064 0.227E-03 0.7527939943 0.0192664726 48349.6799 124 -154.2025726560 0.224E-03 0.7527625625 0.0192650047 48978.3980 125 -154.2025789385 0.222E-03 0.7529145469 0.0192637125 49564.2011 126 -154.2025356588 0.225E-03 0.7525971421 0.0192567291 50589.6994 128 -154.2025344228 0.223E-03 0.7527453608 0.0192543187 50630.5319 ========== ================= =========== =============== =============== ================= n_d = 6796858 Using pt2-matching weight in selection # PT2 weight 0.3882090 2.574744 # Total weight 0.3882090 3.655438 .. >>>>> [ RES MEM : 53.730331 GB ] [ VIRT MEM : 57.963329 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195726.952619 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 4745317 .. >>>>> [ RES MEM : 53.730331 GB ] [ VIRT MEM : 57.963329 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195726.963199 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 4745317 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 0.4854957 2.059751 # Total weight 0.4854957 2.924287 * Correlation ratio 0.8500290233407083 Summary at N_det = 4806105 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.26548819 -154.09049999 # Excit. (au) 0.00000000 0.17498819 # Excit. (eV) 0.00000000 4.76167312 # PT2 -0.10203346 0.00019654 -0.11200881 0.00022057 # rPT2 -0.10031325 0.00019322 -0.10989342 0.00021641 # # E+PT2 -154.36752164 0.00019654 -154.20250880 0.00022057 # E+rPT2 -154.36580144 0.00019322 -154.20039341 0.00021641 # Excit. (au) 0.00000000 0.00027794 0.16501284 0.00029543 # Excit. (eV) 0.00000000 0.00756324 4.49022984 0.00803906 # ============ ============================= ============================= N_det = 4806105 N_states = 2 N_sop = 566542 * State 1 < S^2 > = 2.306714528370753E-012 E = -154.265488185390 Variance = 0.695116744288951 PT norm = 0.130951515162038 PT2 = -0.102033456115443 rPT2 = -0.100313254402855 E+PT2 = -154.367521641505 +/- 1.965359357991637E-004 E+rPT2 = -154.365801439793 +/- 1.932224985579096E-004 * State 2 < S^2 > = 2.309036197097651E-010 E = -154.090499992588 Variance = 0.752552199536655 PT norm = 0.138742368538676 PT2 = -0.112008808973993 rPT2 = -0.109893421617635 E+PT2 = -154.202508801562 +/- 2.205728233205410E-004 E+rPT2 = -154.200393414206 +/- 2.164071066605518E-004 ----- Variational Energy difference (au | eV) Delta E = 0.174988192801152 4.76167312185782 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.165012839942601 4.49022983858680 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.165408025586373 4.50098339188642 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.859552283226 Vee = 148.731697618717 Vecp = 0.000000000000000E+000 T = 154.023794842504 State 2 --------- Vnn = 98.8385716366158 Ven = -554.419821938689 Vee = 147.620370651584 Vecp = 0.000000000000000E+000 T = 153.870379657900 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1141 -154.38515521 -0.1387 -154.38681078 -0.1891 -154.38473007 -0.2685 -154.38465324 -0.3466 -154.38592876 -0.4032 -154.38643096 -0.4359 -154.38700546 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1273 -154.28228163 0.10287358 2.79933370 -0.1630 -154.26652645 0.12028433 3.27310465 -0.2318 -154.23766337 0.14706670 4.00189035 -0.2918 -154.22697272 0.15768052 4.29070721 -0.3431 -154.22111445 0.16481430 4.48482742 -0.3892 -154.21786676 0.16856420 4.58686720 -0.4294 -154.21638267 0.17062280 4.64288458 =========== =================== =================== =================== * Number of unique beta determinants 1264004 * Number of unique alpha determinants 1264004 .. >>>>> [ RES MEM : 59.213318 GB ] [ VIRT MEM : 66.598942 GB ] <<<<< .. .. >>>>> [ WALL TIME: 204907.728919 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 11581751 * Number of threads for diagonalization 72 * Memory(Gb) 21.12814087048173 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.2646288370 0.000387 0.188E-02 -154.0895477139 0.000447 0.317E-02 2 -154.2734057424 0.000007 0.852E-04 -154.1039393450 0.000009 0.515E-03 3 -154.2735450205 0.000000 0.135E-04 -154.1044711515 0.000001 0.105E-03 4 -154.2735752614 0.000000 0.566E-05 -154.1047780399 0.000002 0.623E-04 5 -154.2735835466 0.000000 0.371E-06 -154.1049294575 0.000000 0.116E-04 6 -154.2735844240 0.000000 0.698E-07 -154.1049557312 0.000000 0.421E-05 7 -154.2735845826 0.000000 0.596E-08 -154.1049630940 0.000000 0.416E-06 8 -154.2735845980 0.000000 0.695E-09 -154.1049640869 0.000000 0.415E-07 9 -154.2735845995 0.000000 0.604E-10 -154.1049641848 0.000000 0.452E-08 10 -154.2735845996 -0.000000 0.960E-11 -154.1049641960 0.000000 0.646E-09 11 -154.2735845997 -0.000000 0.899E-12 -154.1049641974 0.000000 0.783E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 70.742516 GB ] [ VIRT MEM : 79.681934 GB ] <<<<< .. .. >>>>> [ WALL TIME: 305677.526425 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 59.007019 GB ] [ VIRT MEM : 66.392368 GB ] <<<<< .. .. >>>>> [ WALL TIME: 305679.060696 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -154.2735845996616 * S^2 of state 1 -0.3970973410711404E-11 * Energy of state 2 -154.1049641974080 * S^2 of state 2 0.2268347577970152E-09 * Saved determinants 11581751 Using pt2-matching weight in selection # PT2 weight 0.4854957 2.059751 # Total weight 0.4854957 3.110978 .. >>>>> [ RES MEM : 56.650318 GB ] [ VIRT MEM : 60.883804 GB ] <<<<< .. .. >>>>> [ WALL TIME: 305969.744083 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 11417766 .. >>>>> [ RES MEM : 56.650318 GB ] [ VIRT MEM : 60.883804 GB ] <<<<< .. .. >>>>> [ WALL TIME: 305969.769031 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 11417766 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.2735845996616 * PT2 Energy denominator -154.1049641974080 .. >>>>> [ RES MEM : 59.313229 GB ] [ VIRT MEM : 63.561543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 305981.758663 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 11088979 .. >>>>> [ RES MEM : 59.313229 GB ] [ VIRT MEM : 63.561543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 305981.781844 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 11088979 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 13426540 * Number of fragmented tasks 79677 * Number of threads for PT2 29 * Memory (Gb) 110.6940747772530 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3696286164 0.215E-02 0.6648406910 0.0157785830 13689.3599 4 -154.3704094680 0.160E-02 0.6749492412 0.0158277163 14065.6510 5 -154.3714242881 0.163E-02 0.6798189669 0.0160398456 15189.6410 6 -154.3709410511 0.140E-02 0.6768167787 0.0159654613 16163.5022 7 -154.3713286427 0.123E-02 0.6796470040 0.0160490560 17711.2427 8 -154.3708245598 0.118E-02 0.6758346112 0.0159737943 18764.2314 9 -154.3709413159 0.105E-02 0.6752976733 0.0160086351 19446.2732 10 -154.3706374829 0.101E-02 0.6724701071 0.0159696711 19777.1435 11 -154.3709232182 0.956E-03 0.6738219572 0.0160231789 21972.7550 13 -154.3701894188 0.976E-03 0.6680718495 0.0159200490 22784.4596 14 -154.3704544771 0.942E-03 0.6702924153 0.0159544193 23306.0722 15 -154.3706983555 0.949E-03 0.6723941583 0.0159963857 25969.2425 19 -154.3713016928 0.802E-03 0.6785602792 0.0160673274 26443.2148 20 -154.3710471249 0.802E-03 0.6763974187 0.0160326520 27864.2456 21 -154.3709769916 0.766E-03 0.6760462044 0.0160193484 27997.6748 22 -154.3707393200 0.769E-03 0.6746227002 0.0159825321 28803.6128 23 -154.3708554513 0.733E-03 0.6750911231 0.0160060254 29015.2491 24 -154.3707386102 0.711E-03 0.6743057402 0.0159846892 29637.5974 25 -154.3707966310 0.684E-03 0.6743559870 0.0159996909 30139.3256 26 -154.3706450647 0.675E-03 0.6727565102 0.0159856764 30760.1112 27 -154.3703982468 0.695E-03 0.6708494534 0.0159477797 32033.6259 28 -154.3702282700 0.691E-03 0.6696131000 0.0159204186 32466.8779 29 -154.3702855271 0.669E-03 0.6702261446 0.0159267803 33099.5884 30 -154.3703831061 0.654E-03 0.6706502208 0.0159503354 34635.2586 31 -154.3701704346 0.668E-03 0.6693810847 0.0159114653 34663.5977 32 -154.3699499299 0.683E-03 0.6678284200 0.0158728649 36568.6356 34 -154.3695897607 0.698E-03 0.6654460255 0.0158094130 36946.2559 35 -154.3698089425 0.713E-03 0.6671330711 0.0158413318 38043.5134 36 -154.3697782015 0.693E-03 0.6668969084 0.0158328201 38985.6775 39 -154.3698529655 0.621E-03 0.6671283412 0.0158577829 40043.3460 40 -154.3698271983 0.606E-03 0.6667076205 0.0158569484 40451.3327 41 -154.3698018449 0.591E-03 0.6664062097 0.0158540125 40882.9434 42 -154.3697654863 0.578E-03 0.6660794835 0.0158494032 41500.5075 43 -154.3696486238 0.577E-03 0.6650608579 0.0158339023 42254.3355 44 -154.3696792459 0.564E-03 0.6650490421 0.0158409774 42675.5959 45 -154.3697111415 0.552E-03 0.6655511229 0.0158414838 43200.1147 46 -154.3696430205 0.544E-03 0.6653983657 0.0158236868 43448.1801 47 -154.3695043333 0.510E-03 0.6644777294 0.0157986677 44243.5669 48 -154.3694974466 0.499E-03 0.6645346080 0.0157967496 44531.6945 49 -154.3696740918 0.520E-03 0.6660383025 0.0158216195 46516.3131 50 -154.3696499735 0.510E-03 0.6659606953 0.0158149505 47053.0351 52 -154.3694579906 0.510E-03 0.6649560472 0.0157776590 47371.8046 53 -154.3694820744 0.501E-03 0.6651549596 0.0157821146 47388.0790 54 -154.3695399708 0.495E-03 0.6655566638 0.0157927171 47742.1702 55 -154.3696418995 0.497E-03 0.6663310682 0.0158078497 48738.6096 57 -154.3696643640 0.480E-03 0.6662948678 0.0158154197 49369.3104 58 -154.3698459596 0.478E-03 0.6677226393 0.0158449035 49492.3941 59 -154.3698821940 0.471E-03 0.6680223742 0.0158498809 49531.2111 60 -154.3698486890 0.464E-03 0.6677696324 0.0158444573 51218.5461 61 -154.3698434107 0.457E-03 0.6677371194 0.0158429960 51559.9192 63 -154.3698057141 0.443E-03 0.6674502770 0.0158345532 51646.7124 64 -154.3696868851 0.452E-03 0.6663984201 0.0158184836 51759.7680 65 -154.3697046366 0.446E-03 0.6665584627 0.0158187833 52362.2922 67 -154.3697234861 0.432E-03 0.6667697395 0.0158212118 52860.0218 68 -154.3697478650 0.427E-03 0.6667504909 0.0158288241 53502.8679 69 -154.3697262148 0.421E-03 0.6665517225 0.0158267195 54209.7512 70 -154.3696868703 0.417E-03 0.6663042524 0.0158195374 55564.2304 74 -154.3696478950 0.385E-03 0.6662383464 0.0158106572 55835.9842 75 -154.3696390602 0.380E-03 0.6661954988 0.0158089428 57337.0448 77 -154.3696889865 0.372E-03 0.6666043589 0.0158151433 57834.2456 78 -154.3697483415 0.372E-03 0.6669001063 0.0158286786 58423.6329 81 -154.3696439482 0.364E-03 0.6657265352 0.0158192778 59160.8398 82 -154.3696348775 0.360E-03 0.6655146857 0.0158203693 59185.0091 83 -154.3696603766 0.357E-03 0.6657539901 0.0158222790 59248.6868 84 -154.3696332352 0.353E-03 0.6654129812 0.0158193089 59987.8544 85 -154.3697137858 0.358E-03 0.6658836063 0.0158320490 60930.4653 86 -154.3697178972 0.354E-03 0.6657450407 0.0158352618 62449.3546 89 -154.3696769433 0.355E-03 0.6653079525 0.0158305817 62871.3315 91 -154.3697278185 0.351E-03 0.6658367822 0.0158366316 62920.2083 92 -154.3696957969 0.349E-03 0.6655707327 0.0158317807 64218.5243 95 -154.3696756515 0.341E-03 0.6655444573 0.0158262018 64463.0731 96 -154.3696719573 0.337E-03 0.6654425055 0.0158273794 64989.7597 97 -154.3696226009 0.337E-03 0.6649308421 0.0158228662 66358.1261 100 -154.3696043606 0.329E-03 0.6647352241 0.0158207637 66696.6251 103 -154.3696279692 0.323E-03 0.6650884682 0.0158206413 67668.0358 104 -154.3696109370 0.320E-03 0.6649814474 0.0158173625 68484.9139 107 -154.3697510963 0.297E-03 0.6659352721 0.0158413842 69634.7168 111 -154.3698690522 0.293E-03 0.6669267808 0.0158574356 70322.3496 113 -154.3698946375 0.289E-03 0.6670048801 0.0158620163 72167.3906 114 -154.3698893221 0.286E-03 0.6669331584 0.0158613649 74228.2040 123 -154.3698629096 0.274E-03 0.6667180045 0.0158588023 74557.8233 124 -154.3698712215 0.272E-03 0.6668351901 0.0158588994 75370.4002 125 -154.3698860838 0.270E-03 0.6669247598 0.0158606579 75512.6918 126 -154.3698748032 0.268E-03 0.6668511276 0.0158586033 76640.6768 129 -154.3698289883 0.246E-03 0.6665770215 0.0158510884 77156.5369 131 -154.3698770465 0.245E-03 0.6670734792 0.0158569278 78526.8636 135 -154.3698355476 0.242E-03 0.6668694233 0.0158489239 78856.9785 136 -154.3698068560 0.242E-03 0.6666123675 0.0158451570 80038.9873 137 -154.3698181912 0.240E-03 0.6667024567 0.0158470726 80733.2991 138 -154.3698321555 0.239E-03 0.6667084422 0.0158507694 82002.7246 139 -154.3698521521 0.238E-03 0.6667807625 0.0158559682 82672.7562 141 -154.3698764966 0.235E-03 0.6669189144 0.0158604975 83020.7708 146 -154.3698959784 0.235E-03 0.6670710602 0.0158628029 83864.2270 147 -154.3699035210 0.230E-03 0.6669817754 0.0158682491 83915.7229 148 -154.3699101165 0.229E-03 0.6670553580 0.0158685064 85045.5056 151 -154.3699597378 0.228E-03 0.6676790879 0.0158706700 85199.2296 152 -154.3699499783 0.226E-03 0.6676200978 0.0158688604 85795.4379 153 -154.3699460124 0.225E-03 0.6675480642 0.0158695898 86366.8414 154 -154.3699393125 0.223E-03 0.6674207645 0.0158700389 86930.4482 155 -154.3699563867 0.223E-03 0.6676319692 0.0158716526 87925.7779 156 -154.3699608876 0.221E-03 0.6676488813 0.0158722359 89252.4961 159 -154.3699514577 0.218E-03 0.6673547541 0.0158738639 89385.1236 161 -154.3699355123 0.215E-03 0.6671050908 0.0158731034 89738.2519 162 -154.3699170022 0.215E-03 0.6669096317 0.0158727947 90735.2109 165 -154.3698595650 0.201E-03 0.6663923120 0.0158666570 91214.3482 167 -154.3698313208 0.200E-03 0.6661737696 0.0158624837 91286.9441 168 -154.3698037141 0.200E-03 0.6659575640 0.0158582621 91471.6688 169 -154.3697881195 0.200E-03 0.6657533484 0.0158570752 92248.4395 170 -154.3697707758 0.199E-03 0.6656627585 0.0158547870 92720.5043 171 -154.3697593825 0.199E-03 0.6655725518 0.0158530296 93350.7392 172 -154.3697638900 0.197E-03 0.6655475439 0.0158544641 93875.4033 174 -154.3697436970 0.196E-03 0.6654465869 0.0158496096 94101.3277 175 -154.3697135216 0.197E-03 0.6651517435 0.0158462080 95189.4781 179 -154.3697184587 0.198E-03 0.6652931929 0.0158451705 95465.8970 181 -154.3697131061 0.197E-03 0.6651616632 0.0158459114 96408.8221 182 -154.3697064863 0.196E-03 0.6650497939 0.0158454509 97589.5662 187 -154.3697364178 0.194E-03 0.6652187021 0.0158511246 98125.3666 188 -154.3697314309 0.193E-03 0.6651405538 0.0158510566 99173.9811 190 -154.3697498251 0.191E-03 0.6652364588 0.0158541208 99996.4203 191 -154.3697666840 0.191E-03 0.6654481838 0.0158547944 ********** 192 -154.3697687940 0.190E-03 0.6654619039 0.0158552620 ********** 194 -154.3697630338 0.188E-03 0.6654119944 0.0158544058 ********** ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 62.656807 GB ] [ VIRT MEM : 66.938610 GB ] <<<<< .. .. >>>>> [ WALL TIME: 407936.127124 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 11388516 .. >>>>> [ RES MEM : 62.656807 GB ] [ VIRT MEM : 66.938610 GB ] <<<<< .. .. >>>>> [ WALL TIME: 407936.151645 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 11388516 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 14937299 * Number of fragmented tasks 158201 * Number of threads for PT2 28 * Memory (Gb) 106.9107487474382 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2083218766 0.189E-02 0.7248570013 0.0169524597 18338.7254 4 -154.2094462897 0.183E-02 0.7253272406 0.0172918602 20429.2588 5 -154.2083935546 0.178E-02 0.7168793533 0.0171342166 22487.7161 6 -154.2082915258 0.144E-02 0.7168913369 0.0170992025 23806.5211 7 -154.2083009769 0.121E-02 0.7154348685 0.0171448278 26839.2030 8 -154.2084882377 0.106E-02 0.7146833052 0.0172198497 27520.8585 9 -154.2084215632 0.908E-03 0.7143256670 0.0171968838 28906.6867 10 -154.2083692920 0.811E-03 0.7136517626 0.0171954942 30002.7364 11 -154.2081694625 0.760E-03 0.7111257742 0.0171991609 30992.1474 12 -154.2082845080 0.702E-03 0.7110037688 0.0172369987 32395.9374 13 -154.2083094620 0.642E-03 0.7121833414 0.0172304935 33716.7877 14 -154.2083576809 0.596E-03 0.7119038960 0.0172423059 35774.5391 15 -154.2081013028 0.591E-03 0.7111767479 0.0171787316 37617.4016 17 -154.2081265917 0.546E-03 0.7109804326 0.0171860339 39370.1167 18 -154.2081401001 0.514E-03 0.7114108490 0.0171774603 40806.0476 19 -154.2081411693 0.484E-03 0.7122007791 0.0171674858 42045.5621 20 -154.2081669629 0.460E-03 0.7128954654 0.0171630643 43960.5216 21 -154.2081652957 0.437E-03 0.7129998991 0.0171575694 43975.3664 22 -154.2080392657 0.436E-03 0.7125548070 0.0171250183 44721.5529 23 -154.2079252493 0.432E-03 0.7115971789 0.0171088242 46048.0695 24 -154.2080229230 0.425E-03 0.7128954081 0.0171172292 47685.0537 25 -154.2079035128 0.401E-03 0.7129566198 0.0170802901 49793.1654 27 -154.2078367188 0.375E-03 0.7119774975 0.0170783698 51561.6306 29 -154.2080246653 0.377E-03 0.7133998582 0.0171035947 53977.0743 30 -154.2082090968 0.409E-03 0.7150791083 0.0171230732 54764.4663 31 -154.2082133963 0.396E-03 0.7149244172 0.0171304089 55537.5362 32 -154.2082191212 0.383E-03 0.7145960665 0.0171380441 56916.4165 33 -154.2083128002 0.383E-03 0.7160124481 0.0171391740 58360.5722 34 -154.2083184073 0.372E-03 0.7160748475 0.0171373029 58653.4864 35 -154.2083013545 0.361E-03 0.7155233401 0.0171435266 59729.3892 36 -154.2084444091 0.379E-03 0.7165338804 0.0171672474 61235.0879 38 -154.2083526788 0.365E-03 0.7162505055 0.0171475216 62853.7655 40 -154.2085626351 0.401E-03 0.7174887881 0.0171811845 63552.0446 41 -154.2084697459 0.402E-03 0.7168278670 0.0171673816 64990.9287 42 -154.2083915839 0.400E-03 0.7162098220 0.0171559428 66208.2431 43 -154.2084219772 0.392E-03 0.7165427741 0.0171593578 68057.2731 45 -154.2084297260 0.374E-03 0.7164348827 0.0171709239 68952.6685 46 -154.2083550405 0.374E-03 0.7157452965 0.0171641761 69165.8156 47 -154.2082595714 0.378E-03 0.7151303848 0.0171470233 70384.4864 48 -154.2083004062 0.372E-03 0.7155510237 0.0171488434 71461.4639 49 -154.2082819977 0.365E-03 0.7152680616 0.0171511825 72588.2013 50 -154.2083036667 0.358E-03 0.7153427496 0.0171564815 73022.1458 51 -154.2083191783 0.352E-03 0.7151130624 0.0171646549 73659.1655 52 -154.2082362058 0.355E-03 0.7145782088 0.0171508323 74758.8923 53 -154.2083340596 0.361E-03 0.7157220751 0.0171628649 75931.1309 54 -154.2083043855 0.360E-03 0.7154663988 0.0171573998 76014.0606 55 -154.2082827410 0.354E-03 0.7155498444 0.0171519981 77114.5014 56 -154.2083788377 0.361E-03 0.7166436061 0.0171624749 77123.8841 57 -154.2084507556 0.362E-03 0.7173586211 0.0171702773 77410.5966 58 -154.2085647487 0.373E-03 0.7182852804 0.0171849652 78721.1705 59 -154.2085734389 0.367E-03 0.7182811035 0.0171886480 79175.1390 60 -154.2086502231 0.369E-03 0.7187512775 0.0172001822 79740.1304 61 -154.2087136085 0.368E-03 0.7193288813 0.0172091731 80548.1650 62 -154.2086682478 0.365E-03 0.7188851694 0.0172034994 81891.6536 63 -154.2087106597 0.353E-03 0.7189622596 0.0172145891 82450.3041 64 -154.2087076638 0.347E-03 0.7189946510 0.0172123793 82548.8811 65 -154.2086894409 0.343E-03 0.7187823471 0.0172122778 83529.7616 67 -154.2086595009 0.337E-03 0.7184931787 0.0172085900 83758.4008 68 -154.2086440693 0.332E-03 0.7183153103 0.0172067593 84641.6765 69 -154.2085972874 0.331E-03 0.7178694498 0.0172021160 85735.3537 71 -154.2085737344 0.324E-03 0.7179078509 0.0171933201 87277.8072 73 -154.2085397118 0.316E-03 0.7176045857 0.0171880705 87721.1067 74 -154.2084631603 0.321E-03 0.7169979025 0.0171778800 90120.8065 76 -154.2085228439 0.316E-03 0.7173567026 0.0171871254 90223.4873 77 -154.2085251885 0.312E-03 0.7171725448 0.0171909244 92834.4146 79 -154.2085759442 0.309E-03 0.7175490118 0.0171940724 93038.0515 80 -154.2086404702 0.312E-03 0.7180772776 0.0172037670 95145.7768 81 -154.2086581962 0.308E-03 0.7182832734 0.0172070473 95413.2042 82 -154.2086789925 0.305E-03 0.7182398334 0.0172132427 96790.8794 84 -154.2087444255 0.306E-03 0.7182530946 0.0172311959 96930.7239 85 -154.2087466007 0.302E-03 0.7183082071 0.0172306310 97436.2614 86 -154.2087762240 0.300E-03 0.7184538161 0.0172356665 98161.2637 87 -154.2087918345 0.297E-03 0.7186106867 0.0172374836 ********** 91 -154.2087449228 0.296E-03 0.7183399935 0.0172296055 ********** 92 -154.2087103579 0.295E-03 0.7180876422 0.0172247487 ********** 93 -154.2087584346 0.296E-03 0.7184793760 0.0172303193 ********** 94 -154.2087311050 0.294E-03 0.7182756036 0.0172272234 ********** 95 -154.2087447067 0.291E-03 0.7185725117 0.0172255023 ********** 97 -154.2086768933 0.292E-03 0.7179563321 0.0172180212 ********** 99 -154.2086604554 0.289E-03 0.7177841941 0.0172170398 ********** 100 -154.2086296430 0.288E-03 0.7175804114 0.0172119372 ********** 101 -154.2086636496 0.287E-03 0.7178497874 0.0172165980 ********** 103 -154.2086214582 0.283E-03 0.7174409025 0.0172134118 ********** 104 -154.2085833243 0.283E-03 0.7171015749 0.0172077719 ********** 105 -154.2085783127 0.280E-03 0.7170087962 0.0172092871 ********** 107 -154.2085825532 0.275E-03 0.7169261463 0.0172121791 ********** 108 -154.2085956038 0.273E-03 0.7171940818 0.0172116338 ********** 109 -154.2085680841 0.272E-03 0.7170742561 0.0172057367 ********** 110 -154.2085599851 0.269E-03 0.7171162425 0.0172036304 ********** 111 -154.2085796726 0.268E-03 0.7171348146 0.0172076459 ********** 112 -154.2085881335 0.265E-03 0.7173401246 0.0172069996 ********** 113 -154.2086144095 0.259E-03 0.7175525079 0.0172103013 ********** 114 -154.2086693365 0.262E-03 0.7177987933 0.0172207535 ********** 115 -154.2086874396 0.261E-03 0.7179328467 0.0172232794 ********** 116 -154.2086619178 0.260E-03 0.7177310265 0.0172196983 ********** 117 -154.2086623823 0.257E-03 0.7177946782 0.0172181309 ********** 118 -154.2085972630 0.263E-03 0.7173341111 0.0172081387 ********** 120 -154.2085781286 0.267E-03 0.7170459187 0.0172067856 ********** 123 -154.2085624547 0.261E-03 0.7167971250 0.0172067247 ********** 124 -154.2085282837 0.261E-03 0.7164817894 0.0172027190 ********** 125 -154.2085574264 0.261E-03 0.7167631461 0.0172066838 ********** 126 -154.2085135305 0.262E-03 0.7163074912 0.0172027666 ********** 127 -154.2085226062 0.260E-03 0.7162688117 0.0172058037 ********** 128 -154.2085311949 0.259E-03 0.7162633433 0.0172084448 ********** 129 -154.2085308565 0.256E-03 0.7161942755 0.0172089692 ********** 130 -154.2085278647 0.255E-03 0.7161206980 0.0172091675 ********** 131 -154.2084952077 0.255E-03 0.7159287162 0.0172030700 ********** 132 -154.2085428478 0.257E-03 0.7162767833 0.0172104913 ********** 133 -154.2085402819 0.255E-03 0.7162062639 0.0172111950 ********** 134 -154.2085207173 0.254E-03 0.7160251764 0.0172090023 ********** 135 -154.2084905629 0.254E-03 0.7158419811 0.0172037487 ********** 136 -154.2084428325 0.250E-03 0.7154439097 0.0171985582 ********** 137 -154.2084483777 0.248E-03 0.7153945731 0.0172007678 ********** 138 -154.2084578360 0.247E-03 0.7154518378 0.0172020758 ********** 140 -154.2084506172 0.243E-03 0.7154410766 0.0171995145 ********** 141 -154.2084952595 0.246E-03 0.7158305110 0.0172068845 ********** 143 -154.2084621293 0.243E-03 0.7155074450 0.0172041927 ********** 145 -154.2084637532 0.240E-03 0.7157153463 0.0172013131 ********** 146 -154.2084881357 0.240E-03 0.7160222564 0.0172020134 ********** 147 -154.2084856687 0.238E-03 0.7160715150 0.0172008897 ********** 148 -154.2085163867 0.239E-03 0.7162899079 0.0172050942 ********** 149 -154.2084944733 0.238E-03 0.7161838389 0.0172009161 ********** 150 -154.2084938361 0.236E-03 0.7163102130 0.0171981218 ********** 151 -154.2084928740 0.235E-03 0.7162412394 0.0171988337 ********** 152 -154.2084572458 0.236E-03 0.7159994304 0.0171933236 ********** 153 -154.2084436129 0.235E-03 0.7158623608 0.0171922451 ********** 154 -154.2084247234 0.230E-03 0.7158297468 0.0171883460 ********** 155 -154.2084361261 0.229E-03 0.7159314010 0.0171897341 ********** 156 -154.2084723992 0.230E-03 0.7163242901 0.0171927085 ********** 157 -154.2084973204 0.230E-03 0.7164357100 0.0171976061 ********** 158 -154.2085026653 0.229E-03 0.7164465698 0.0171985420 ********** 159 -154.2085091445 0.227E-03 0.7165598682 0.0171977887 ********** 160 -154.2085168506 0.226E-03 0.7165937561 0.0171987569 ********** 162 -154.2084986540 0.224E-03 0.7165853461 0.0171934847 ********** 163 -154.2084849462 0.223E-03 0.7164688996 0.0171919819 ********** 166 -154.2084655033 0.220E-03 0.7163965303 0.0171872087 ********** 167 -154.2084587213 0.219E-03 0.7163664881 0.0171854227 ********** 169 -154.2084740827 0.217E-03 0.7164087564 0.0171881836 ********** 170 -154.2084796577 0.216E-03 0.7164384378 0.0171893663 ********** 171 -154.2084770780 0.214E-03 0.7164777691 0.0171878181 ********** 172 -154.2084910339 0.213E-03 0.7165326123 0.0171913984 ********** 173 -154.2084891214 0.212E-03 0.7164902905 0.0171915378 ********** 175 -154.2085013624 0.208E-03 0.7164910644 0.0171952822 ********** 176 -154.2084939510 0.207E-03 0.7163266339 0.0171962210 ********** 177 -154.2085014771 0.206E-03 0.7163112179 0.0171984176 ********** 179 -154.2084999593 0.204E-03 0.7163510874 0.0171966060 ********** ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 0.4854957 2.059751 # Total weight 0.4854957 3.110978 .. >>>>> [ RES MEM : 61.681156 GB ] [ VIRT MEM : 65.966530 GB ] <<<<< .. .. >>>>> [ WALL TIME: 562638.330754 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 11417766 .. >>>>> [ RES MEM : 61.681156 GB ] [ VIRT MEM : 65.966530 GB ] <<<<< .. .. >>>>> [ WALL TIME: 562638.355556 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 11417766 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 0.5794879 1.725662 # Total weight 0.5794879 2.606381 Summary at N_det = 11581751 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.27358460 -154.10496420 # Excit. (au) 0.00000000 0.16862040 # Excit. (eV) 0.00000000 4.58839665 # PT2 -0.09617843 0.00018835 -0.10353576 0.00020372 # rPT2 -0.09467738 0.00018541 -0.10178540 0.00020027 # # E+PT2 -154.36976303 0.00018835 -154.20849996 0.00020372 # E+rPT2 -154.36826198 0.00018541 -154.20674960 0.00020027 # Excit. (au) 0.00000000 0.00026636 0.16126307 0.00027744 # Excit. (eV) 0.00000000 0.00724806 4.38819349 0.00754962 # ============ ============================= ============================= N_det = 11581751 N_states = 2 N_sop = 1043975 * State 1 < S^2 > = -3.970973410711404E-012 E = -154.273584599662 Variance = 0.665411994359927 PT norm = 0.125914279652671 PT2 = -9.617843418645053E-002 rPT2 = -9.467738057283158E-002 E+PT2 = -154.369763033848 +/- 1.883456761293246E-004 E+rPT2 = -154.368261980234 +/- 1.854061714456099E-004 * State 2 < S^2 > = 2.268347577970152E-010 E = -154.104964197408 Variance = 0.716351087371614 PT norm = 0.131135830240819 PT2 = -0.103535761861142 rPT2 = -0.101785398469857 E+PT2 = -154.208499959269 +/- 2.037172202105907E-004 E+rPT2 = -154.206749595878 +/- 2.002732008879788E-004 ----- Variational Energy difference (au | eV) Delta E = 0.168620402253623 4.58839664754024 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.161263074578931 4.38819348596413 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.161512384356598 4.39497755321078 Energy components ================= State 1 --------- Vnn = 98.8385716366158 Ven = -555.882735863348 Vee = 148.730807284824 Vecp = 0.000000000000000E+000 T = 154.039772342246 State 2 --------- Vnn = 98.8385716366158 Ven = -554.698015615164 Vee = 147.814991000406 Vecp = 0.000000000000000E+000 T = 153.939488780735 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1003 -154.40959675 -0.1141 -154.39154455 -0.1387 -154.38912222 -0.1891 -154.38613650 -0.2685 -154.38550918 -0.3466 -154.38640636 -0.4032 -154.38677330 =========== =================== State 2 =========== =================== =================== =================== minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV) =========== =================== =================== =================== -0.1099 -154.28654297 0.12305378 3.34846524 -0.1273 -154.28356060 0.10798395 2.93839396 -0.1630 -154.27026950 0.11885272 3.23414859 -0.2318 -154.24421355 0.14192295 3.86192179 -0.2918 -154.23351690 0.15199228 4.13592232 -0.3431 -154.22754319 0.15886318 4.32288891 -0.3892 -154.22406945 0.16270384 4.42739881 =========== =================== =================== =================== Wall time: 156:20:12