Date: 27/10/2020 11:15:06 =============== 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 : cyclopentadiene Task server running : tcp://172.28.0.243:41279 * mo_num 234 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.010868 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.034359 s ] [ CPU TIME: 4.562637 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.010868 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.058956 s ] [ CPU TIME: 6.144366 s ] <<<<< .. * N_int 4 MO map initialized: 378001260 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.013828 GB ] [ VIRT MEM : 4.871525 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.066509 s ] [ CPU TIME: 6.638757 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.013828 GB ] [ VIRT MEM : 4.871525 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.074481 s ] [ CPU TIME: 7.158504 s ] <<<<< .. AO map initialized : 621122635 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.018410 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.088520 s ] [ CPU TIME: 8.081489 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.018459 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.101352 s ] [ CPU TIME: 8.953592 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.018497 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.109178 s ] [ CPU TIME: 9.355717 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.018597 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.116039 s ] [ CPU TIME: 9.694250 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.018837 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.121235 s ] [ CPU TIME: 10.045939 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.018837 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.122484 s ] [ CPU TIME: 10.133788 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020313 GB ] [ VIRT MEM : 5.089600 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.373052 s ] [ CPU TIME: 26.326698 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.020454 GB ] [ VIRT MEM : 5.089600 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.490573 s ] [ CPU TIME: 34.618584 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.020477 GB ] [ VIRT MEM : 5.089600 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.494036 s ] [ CPU TIME: 34.864716 s ] <<<<< .. .. >>>>> [ RES MEM : 0.020489 GB ] [ VIRT MEM : 5.089600 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.497023 s ] [ CPU TIME: 35.077253 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.000000 -1.233581 C 6.000000 0.000000 1.175880 -0.300949 C 6.000000 0.000000 -1.175880 -0.300949 C 6.000000 0.000000 0.732987 0.972484 C 6.000000 0.000000 -0.732987 0.972484 H 1.000000 0.879125 0.000000 -1.886063 H 1.000000 -0.879125 0.000000 -1.886063 H 1.000000 0.000000 2.204290 -0.625046 H 1.000000 0.000000 -2.204290 -0.625046 H 1.000000 0.000000 1.346833 1.859276 H 1.000000 0.000000 -1.346833 1.859276 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 4881.58933830261 MB Number of AO integrals : 409206539 cpu time : 4046.78137400000 s wall time : 66.0900261402130 s ( x 61.2313477591092 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 4.146439 GB ] [ VIRT MEM : 10.142899 GB ] <<<<< .. .. >>>>> [ WALL TIME: 66.345477 s ] [ CPU TIME: 4058.992829 s ] <<<<< .. Buffers : 464.9230 MB / core 26.79245 % in 57.0163238048553 s 6882.19189834595 MB 45.28302 % in 85.6637268066406 s 6879.41405487061 MB 61.50943 % in 140.139334917068 s 6970.18014144897 MB 90.94340 % in 178.927603006363 s 6711.31573867798 MB Molecular integrals provided: Size of MO map 6710.51352691650 MB Number of MO integrals: 346184179 cpu time : 12190.0827370000 s wall time : 189.459465026855 s ( x 64.3413763216954 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 15.203430 GB ] [ VIRT MEM : 21.308331 GB ] <<<<< .. .. >>>>> [ WALL TIME: 255.703946 s ] [ CPU TIME: 16249.167070 s ] <<<<< .. * mo_label Canonical .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 15.203430 GB ] [ VIRT MEM : 21.308331 GB ] <<<<< .. .. >>>>> [ WALL TIME: 255.713311 s ] [ CPU TIME: 16249.812437 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 100000 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 15.204166 GB ] [ VIRT MEM : 21.308331 GB ] <<<<< .. .. >>>>> [ WALL TIME: 255.763453 s ] [ CPU TIME: 16253.356225 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 15.204166 GB ] [ VIRT MEM : 21.308331 GB ] <<<<< .. .. >>>>> [ WALL TIME: 255.764213 s ] [ CPU TIME: 16253.409986 s ] <<<<< .. .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 15.210205 GB ] [ VIRT MEM : 21.314301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 255.782470 s ] [ CPU TIME: 16254.702663 s ] <<<<< .. .. >>>>> [ RES MEM : 15.210293 GB ] [ VIRT MEM : 21.314426 GB ] <<<<< .. .. >>>>> [ WALL TIME: 255.816610 s ] [ CPU TIME: 16257.074271 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 15.210293 GB ] [ VIRT MEM : 21.314426 GB ] <<<<< .. .. >>>>> [ WALL TIME: 255.817374 s ] [ CPU TIME: 16257.128213 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 15.211021 GB ] [ VIRT MEM : 21.320396 GB ] <<<<< .. .. >>>>> [ WALL TIME: 255.818688 s ] [ CPU TIME: 16257.213714 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 15.253044 GB ] [ VIRT MEM : 21.367317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 255.824952 s ] [ CPU TIME: 16257.642148 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 15.253044 GB ] [ VIRT MEM : 21.367317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 255.825702 s ] [ CPU TIME: 16257.695155 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 15.253044 GB ] [ VIRT MEM : 21.367317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 255.854082 s ] [ CPU TIME: 16259.677782 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 15.253044 GB ] [ VIRT MEM : 21.367317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 255.854865 s ] [ CPU TIME: 16259.733424 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 17.319149 GB ] [ VIRT MEM : 23.433731 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.454172 s ] [ CPU TIME: 16347.545892 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 17.319149 GB ] [ VIRT MEM : 23.433731 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.485714 s ] [ CPU TIME: 16347.546700 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 17.322842 GB ] [ VIRT MEM : 23.499950 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.523367 s ] [ CPU TIME: 16349.936547 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 17.322842 GB ] [ VIRT MEM : 23.499950 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.532721 s ] [ CPU TIME: 16350.571620 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 17.325382 GB ] [ VIRT MEM : 23.503860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.574402 s ] [ CPU TIME: 16353.008504 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 17.325382 GB ] [ VIRT MEM : 23.503860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.596418 s ] [ CPU TIME: 16354.545477 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 17.325382 GB ] [ VIRT MEM : 23.503860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.679401 s ] [ CPU TIME: 16360.366723 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 17.325382 GB ] [ VIRT MEM : 23.503860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.680176 s ] [ CPU TIME: 16360.421568 s ] <<<<< .. .. >>>>> [ RES MEM : 17.325382 GB ] [ VIRT MEM : 23.503860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.701843 s ] [ CPU TIME: 16361.934753 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 17.325382 GB ] [ VIRT MEM : 23.503860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.702659 s ] [ CPU TIME: 16361.992418 s ] <<<<< .. .. >>>>> [ RES MEM : 17.325382 GB ] [ VIRT MEM : 23.503860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.703009 s ] [ CPU TIME: 16362.016869 s ] <<<<< .. * Nuclear repulsion energy 156.8900158761648 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 17.325382 GB ] [ VIRT MEM : 23.503860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.715036 s ] [ CPU TIME: 16362.857132 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 17.333553 GB ] [ VIRT MEM : 23.509830 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.743289 s ] [ CPU TIME: 16364.838815 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 17.333553 GB ] [ VIRT MEM : 23.509830 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.744062 s ] [ CPU TIME: 16364.893327 s ] <<<<< .. * Target maximum memory (GB) 2000 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 17.333553 GB ] [ VIRT MEM : 23.509830 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.761877 s ] [ CPU TIME: 16366.137835 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 17.334217 GB ] [ VIRT MEM : 23.509830 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.797004 s ] [ CPU TIME: 16368.590924 s ] <<<<< .. * Energy of state 1 -192.8578627705962 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 17.334301 GB ] [ VIRT MEM : 23.521965 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.839623 s ] [ CPU TIME: 16371.573113 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 17.334301 GB ] [ VIRT MEM : 23.521965 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.840475 s ] [ CPU TIME: 16371.633259 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 17.334465 GB ] [ VIRT MEM : 23.531845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.842579 s ] [ CPU TIME: 16371.782023 s ] <<<<< .. .. >>>>> [ RES MEM : 17.334465 GB ] [ VIRT MEM : 23.531845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.843034 s ] [ CPU TIME: 16371.813991 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 17.334465 GB ] [ VIRT MEM : 23.531845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.843401 s ] [ CPU TIME: 16371.840428 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.8578627705962 * Estimated memory/thread (Gb) 0.2384185791015625E-06 * Number of virtual MOs 0 * Number of active MOs 229 Active MOs: 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 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 17.337345 GB ] [ VIRT MEM : 23.544445 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.923051 s ] [ CPU TIME: 16376.811858 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 17.337456 GB ] [ VIRT MEM : 23.544445 GB ] <<<<< .. .. >>>>> [ WALL TIME: 279.083735 s ] [ CPU TIME: 16402.591166 s ] <<<<< .. .. >>>>> [ RES MEM : 17.337456 GB ] [ VIRT MEM : 23.544445 GB ] <<<<< .. .. >>>>> [ WALL TIME: 279.091657 s ] [ CPU TIME: 16403.140779 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Saved determinants 5 * Number of unique beta determinants 4 * Number of unique alpha determinants 4 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.337574 GB ] [ VIRT MEM : 23.544453 GB ] <<<<< .. .. >>>>> [ WALL TIME: 279.135858 s ] [ CPU TIME: 16406.225636 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2347131098504172E-09 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.85786277 # PT2 -0.96223711 0.00000000 # rPT2 -0.66963474 0.00000000 # # E+PT2 -193.82009988 0.00000000 # E+rPT2 -193.52749751 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -192.857862770596 Variance = 3.15151386889832 PT norm = 0.661028111041462 PT2 = -0.962237111308977 rPT2 = -0.669634743510534 E+PT2 = -193.820099881905 +/- 0.000000000000000E+000 E+rPT2 = -193.527497514107 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 17.337574 GB ] [ VIRT MEM : 23.544453 GB ] <<<<< .. .. >>>>> [ WALL TIME: 279.138202 s ] [ CPU TIME: 16406.391415 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 = 156.890015876165 Ven = -762.575370442176 Vee = 220.219836991610 Vecp = 0.000000000000000E+000 T = 192.607654803804 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 17.343487 GB ] [ VIRT MEM : 23.556183 GB ] <<<<< .. .. >>>>> [ WALL TIME: 279.194748 s ] [ CPU TIME: 16410.346603 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 17.343487 GB ] [ VIRT MEM : 23.556183 GB ] <<<<< .. .. >>>>> [ WALL TIME: 279.198157 s ] [ CPU TIME: 16410.578649 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 17.343487 GB ] [ VIRT MEM : 23.556183 GB ] <<<<< .. .. >>>>> [ WALL TIME: 279.201410 s ] [ CPU TIME: 16410.798450 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 17.343723 GB ] [ VIRT MEM : 23.556183 GB ] <<<<< .. .. >>>>> [ WALL TIME: 279.228222 s ] [ CPU TIME: 16412.655267 s ] <<<<< .. * Energy of state 1 -192.8748925794569 * S^2 of state 1 0.1489501050968290E-01 * Saved determinants 5 -------------------------------------------------------------------------------- * Number of unique beta determinants 4 * Number of unique alpha determinants 4 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.343891 GB ] [ VIRT MEM : 23.556183 GB ] <<<<< .. .. >>>>> [ WALL TIME: 279.280687 s ] [ CPU TIME: 16416.318253 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 17.343891 GB ] [ VIRT MEM : 23.556183 GB ] <<<<< .. .. >>>>> [ WALL TIME: 279.281064 s ] [ CPU TIME: 16416.345018 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.8748925794569 .. >>>>> [ RES MEM : 17.350433 GB ] [ VIRT MEM : 23.562153 GB ] <<<<< .. .. >>>>> [ WALL TIME: 279.290790 s ] [ CPU TIME: 16417.033396 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 17.350433 GB ] [ VIRT MEM : 23.562153 GB ] <<<<< .. .. >>>>> [ WALL TIME: 279.291180 s ] [ CPU TIME: 16417.061116 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 5 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2950760852545500E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.7331907367 0.810E-01 3.0918705582 0.3315270166 6.4231 4 -193.7992448423 0.00 3.1229130075 0.3861569357 6.4232 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.355995 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 285.742920 s ] [ CPU TIME: 16463.620080 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 17.355995 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 285.743255 s ] [ CPU TIME: 16463.643141 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2490192776464061E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.87489258 # PT2 -0.92435226 0.00000000 # rPT2 -0.66684532 0.00000000 # # E+PT2 -193.79924484 0.00000000 # E+rPT2 -193.54173790 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 1.489501050968290E-002 E = -192.874892579457 Variance = 3.12291300750199 PT norm = 0.621415268314255 PT2 = -0.924352262852387 rPT2 = -0.666845318195912 E+PT2 = -193.799244842309 +/- 0.000000000000000E+000 E+rPT2 = -193.541737897653 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -762.499659711178 Vee = 220.128601364717 Vecp = 0.000000000000000E+000 T = 192.606149890838 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6696 -196.94607106 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 17.356186 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 285.793607 s ] [ CPU TIME: 16467.041452 s ] <<<<< .. * Energy of state 1 -192.8849159731216 * S^2 of state 1 0.3448189774441057E-01 * Saved determinants 10 -------------------------------------------------------------------------------- * Number of unique beta determinants 6 * Number of unique alpha determinants 7 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.356361 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 286.034835 s ] [ CPU TIME: 16483.826849 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 17.356361 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 286.035205 s ] [ CPU TIME: 16483.853612 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.8849159731216 .. >>>>> [ RES MEM : 17.356361 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 286.040369 s ] [ CPU TIME: 16484.224067 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 17.356361 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 286.040732 s ] [ CPU TIME: 16484.250572 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 10 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2960497401654720E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.6806413173 0.130 3.1101388266 0.2859547390 7.6232 9 -193.7863467654 0.00 3.1025118793 0.3622295814 7.6234 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.356956 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 293.693898 s ] [ CPU TIME: 16566.069512 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 17.356956 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 293.694283 s ] [ CPU TIME: 16566.096112 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3927669444304836E-01 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.88491597 # PT2 -0.90143079 0.00000000 # rPT2 -0.66173192 0.00000000 # # E+PT2 -193.78634677 0.00000000 # E+rPT2 -193.54664789 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 3.448189774441057E-002 E = -192.884915973122 Variance = 3.10251187934697 PT norm = 0.601855116599621 PT2 = -0.901430792274491 rPT2 = -0.661731916996834 E+PT2 = -193.786346765396 +/- 0.000000000000000E+000 E+rPT2 = -193.546647890118 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -762.525472222743 Vee = 220.124963349261 Vecp = 0.000000000000000E+000 T = 192.625577024195 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6668 -194.18205642 -0.6696 -195.03252441 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 17.356995 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 293.780745 s ] [ CPU TIME: 16571.928805 s ] <<<<< .. * Energy of state 1 -192.8932221885535 * S^2 of state 1 0.2132787286338515E-01 * Saved determinants 20 -------------------------------------------------------------------------------- * Number of unique beta determinants 10 * Number of unique alpha determinants 11 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.357090 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 293.864845 s ] [ CPU TIME: 16577.701043 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 17.357090 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 293.865206 s ] [ CPU TIME: 16577.726527 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.8932221885535 .. >>>>> [ RES MEM : 17.357090 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 293.870468 s ] [ CPU TIME: 16578.093429 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 17.357090 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 293.870831 s ] [ CPU TIME: 16578.119083 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 20 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2979970499873161E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.6933506845 0.108 3.0476206526 0.2872247008 7.9698 19 -193.7778573932 0.00 3.0860355240 0.3469392324 7.9701 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.357460 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 301.864533 s ] [ CPU TIME: 16727.861872 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 17.357460 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 301.864900 s ] [ CPU TIME: 16727.885425 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5108754586131824E-01 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.89322219 # PT2 -0.88463520 0.00000000 # rPT2 -0.65677440 0.00000000 # # E+PT2 -193.77785739 0.00000000 # E+rPT2 -193.54999659 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 2.132787286338515E-002 E = -192.893222188554 Variance = 3.08603552404356 PT norm = 0.589015477233808 PT2 = -0.884635204612770 rPT2 = -0.656774398814368 E+PT2 = -193.777857393166 +/- 0.000000000000000E+000 E+rPT2 = -193.549996587368 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -762.536279893048 Vee = 220.113933291164 Vecp = 0.000000000000000E+000 T = 192.639108537165 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6617 -193.99363361 -0.6668 -194.08931142 -0.6696 -194.57754419 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 17.358002 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 301.919377 s ] [ CPU TIME: 16731.282117 s ] <<<<< .. * Energy of state 1 -192.9023743610787 * S^2 of state 1 0.3913554641538081E-02 * Saved determinants 40 -------------------------------------------------------------------------------- * Number of unique beta determinants 19 * Number of unique alpha determinants 19 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.358059 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 301.974211 s ] [ CPU TIME: 16734.765206 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 17.358059 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 301.974580 s ] [ CPU TIME: 16734.789422 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.9023743610787 .. >>>>> [ RES MEM : 17.358059 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 301.980040 s ] [ CPU TIME: 16735.142576 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 17.358059 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 301.980404 s ] [ CPU TIME: 16735.166753 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 40 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3018916696310043E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.6655041872 0.131 3.0785151821 0.2620934676 9.8532 39 -193.7690873124 0.00 3.0669919495 0.3317581884 9.8538 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.359089 GB ] [ VIRT MEM : 23.567547 GB ] <<<<< .. .. >>>>> [ WALL TIME: 311.857843 s ] [ CPU TIME: 17054.174530 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 17.359089 GB ] [ VIRT MEM : 23.567547 GB ] <<<<< .. .. >>>>> [ WALL TIME: 311.858177 s ] [ CPU TIME: 17054.193740 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.6401642693960424E-01 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.90237436 # PT2 -0.86671295 0.00000000 # rPT2 -0.65080355 0.00000000 # # E+PT2 -193.76908731 0.00000000 # E+rPT2 -193.55317791 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 3.913554641538081E-003 E = -192.902374361079 Variance = 3.06699194946333 PT norm = 0.575984538347767 PT2 = -0.866712951332094 rPT2 = -0.650803545922378 E+PT2 = -193.769087312411 +/- 0.000000000000000E+000 E+rPT2 = -193.553177907001 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -762.555477189201 Vee = 220.109908595404 Vecp = 0.000000000000000E+000 T = 192.653178356554 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6568 -193.89993140 -0.6617 -193.94074980 -0.6668 -194.01337291 -0.6696 -194.32402970 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 17.359531 GB ] [ VIRT MEM : 23.569458 GB ] <<<<< .. .. >>>>> [ WALL TIME: 311.944583 s ] [ CPU TIME: 17059.274042 s ] <<<<< .. * Energy of state 1 -192.9115544520332 * S^2 of state 1 0.9102713857176814E-02 * Saved determinants 80 -------------------------------------------------------------------------------- * Number of unique beta determinants 33 * Number of unique alpha determinants 33 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.359760 GB ] [ VIRT MEM : 23.569626 GB ] <<<<< .. .. >>>>> [ WALL TIME: 311.999458 s ] [ CPU TIME: 17062.574691 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 17.359760 GB ] [ VIRT MEM : 23.569626 GB ] <<<<< .. .. >>>>> [ WALL TIME: 311.999778 s ] [ CPU TIME: 17062.594795 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.9115544520332 .. >>>>> [ RES MEM : 17.359760 GB ] [ VIRT MEM : 23.569626 GB ] <<<<< .. .. >>>>> [ WALL TIME: 312.004825 s ] [ CPU TIME: 17062.906328 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 17.359760 GB ] [ VIRT MEM : 23.569626 GB ] <<<<< .. .. >>>>> [ WALL TIME: 312.005161 s ] [ CPU TIME: 17062.926982 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 80 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3096809089183807E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.6251574686 0.170 2.9753343497 0.2419354315 13.3334 72 -193.7458599880 0.101E-01 3.0306998557 0.3105367717 16.1842 78 -193.7623055588 0.00 3.0468724976 0.3202370573 16.2984 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.366001 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 328.330669 s ] [ CPU TIME: 17892.238688 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 17.366001 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 328.331054 s ] [ CPU TIME: 17892.263032 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7691288316562944E-01 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.91155445 # PT2 -0.85075111 0.00000000 # rPT2 -0.64439269 0.00000000 # # E+PT2 -193.76230556 0.00000000 # E+rPT2 -193.55594714 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 9.102713857176814E-003 E = -192.911554452033 Variance = 3.04687249755734 PT norm = 0.565894917181740 PT2 = -0.850751106760407 rPT2 = -0.644392688465615 E+PT2 = -193.762305558794 +/- 0.000000000000000E+000 E+rPT2 = -193.555947140499 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -762.569962416342 Vee = 220.105204654592 Vecp = 0.000000000000000E+000 T = 192.663187433552 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6508 -193.83429896 -0.6568 -193.86535317 -0.6617 -193.89972827 -0.6668 -193.95668570 -0.6696 -194.17151807 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 17.366451 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 328.403168 s ] [ CPU TIME: 17896.965158 s ] <<<<< .. * Energy of state 1 -192.9223157645525 * S^2 of state 1 0.9789417380862454E-02 * Saved determinants 160 -------------------------------------------------------------------------------- * Number of unique beta determinants 63 * Number of unique alpha determinants 63 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.366524 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 328.645061 s ] [ CPU TIME: 17913.516844 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 17.366524 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 328.645430 s ] [ CPU TIME: 17913.543442 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.9223157645525 .. >>>>> [ RES MEM : 17.366524 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 328.650849 s ] [ CPU TIME: 17913.926651 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 17.366524 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 328.651212 s ] [ CPU TIME: 17913.952394 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 160 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3252593874931335E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.6015327525 0.188 2.9264430101 0.2270821798 15.6805 70 -193.7439802295 0.924E-02 3.0230039523 0.3006692409 19.2894 79 -193.7457180562 0.821E-02 3.0239764100 0.3016587361 20.5751 119 -193.7518918959 0.549E-02 3.0201305819 0.3064495024 21.8351 131 -193.7527563248 0.500E-02 3.0218950206 0.3067821505 23.0123 141 -193.7535597932 0.465E-02 3.0212311944 0.3074296055 24.6970 142 -193.7536339160 0.462E-02 3.0211699541 0.3074893355 26.0492 152 -193.7537948016 0.434E-02 3.0223549354 0.3073971660 27.0710 156 -193.7545620286 0.00 3.0220829021 0.3075099021 27.3365 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.367199 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 356.018491 s ] [ CPU TIME: 19570.945221 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 17.367199 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 356.018857 s ] [ CPU TIME: 19570.968028 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.9194889616347300E-01 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.92231576 # PT2 -0.83224626 0.00000000 # rPT2 -0.63651240 0.00000000 # # E+PT2 -193.75456203 0.00000000 # E+rPT2 -193.55882816 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 9.789417380862454E-003 E = -192.922315764553 Variance = 3.02208290208587 PT norm = 0.554535753679140 PT2 = -0.832246264051621 rPT2 = -0.636512398651467 E+PT2 = -193.754562028604 +/- 0.000000000000000E+000 E+rPT2 = -193.558828163204 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -762.552197880437 Vee = 220.073244969279 Vecp = 0.000000000000000E+000 T = 192.666621270440 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6444 -193.79153619 -0.6508 -193.80984074 -0.6568 -193.83477498 -0.6617 -193.86335462 -0.6668 -193.90844070 -0.6696 -194.06132255 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 17.376629 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 356.186632 s ] [ CPU TIME: 19582.079286 s ] <<<<< .. * Energy of state 1 -192.9371744067328 * S^2 of state 1 0.1446060348859525E-01 * Saved determinants 320 -------------------------------------------------------------------------------- * Number of unique beta determinants 118 * Number of unique alpha determinants 118 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.376816 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 356.387197 s ] [ CPU TIME: 19595.845111 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 17.376816 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 356.387564 s ] [ CPU TIME: 19595.871898 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.9371744067328 .. >>>>> [ RES MEM : 17.376816 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 356.392934 s ] [ CPU TIME: 19596.256770 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 17.376816 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 356.393313 s ] [ CPU TIME: 19596.284156 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 320 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3564163446426392E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.6410505848 0.130 3.0418541220 0.2261939509 21.1944 78 -193.7326976543 0.806E-02 2.9742844047 0.2841613851 22.5825 100 -193.7372403916 0.633E-02 2.9738036428 0.2873837616 24.1489 120 -193.7399247363 0.530E-02 2.9735195562 0.2892878932 25.3120 134 -193.7409562915 0.476E-02 2.9754912786 0.2897224115 28.0179 138 -193.7413154269 0.463E-02 2.9753929552 0.2899857778 30.2706 145 -193.7409281631 0.450E-02 2.9768659849 0.2895154862 31.6417 154 -193.7416095204 0.424E-02 2.9782561137 0.2898049892 32.7249 160 -193.7420496556 0.408E-02 2.9780252266 0.2901426228 34.1217 203 -193.7431019001 0.341E-02 2.9811647764 0.2904112983 35.3471 206 -193.7432510927 0.336E-02 2.9810327523 0.2905335884 37.8259 208 -193.7427824012 0.335E-02 2.9871306701 0.2895869301 39.2789 211 -193.7429326011 0.330E-02 2.9869169514 0.2897180432 40.6027 221 -193.7434038164 0.316E-02 2.9862464615 0.2901293784 42.0900 236 -193.7428737577 0.318E-02 2.9863129954 0.2897205341 43.1631 261 -193.7432323364 0.293E-02 2.9874588648 0.2897908414 44.7179 278 -193.7430332883 0.284E-02 2.9893350740 0.2894769191 46.8596 280 -193.7431069538 0.282E-02 2.9892119601 0.2895435736 48.0902 289 -193.7434258312 0.273E-02 2.9886790343 0.2898321023 49.3898 307 -193.7421126552 0.288E-02 2.9897561058 0.2888216613 50.4749 313 -193.7450758585 0.00 2.9887102393 0.2908423378 50.6476 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.376930 GB ] [ VIRT MEM : 23.575695 GB ] <<<<< .. .. >>>>> [ WALL TIME: 407.064944 s ] [ CPU TIME: 22957.082576 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 17.376930 GB ] [ VIRT MEM : 23.575695 GB ] <<<<< .. .. >>>>> [ WALL TIME: 407.065316 s ] [ CPU TIME: 22957.106089 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1124695562587554 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.93717441 # PT2 -0.80790145 0.00000000 # rPT2 -0.62587152 0.00000000 # # E+PT2 -193.74507586 0.00000000 # E+rPT2 -193.56304592 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 1.446060348859525E-002 E = -192.937174406733 Variance = 2.98871023933603 PT norm = 0.539298004628868 PT2 = -0.807901451724674 rPT2 = -0.625871516659169 E+PT2 = -193.745075858457 +/- 0.000000000000000E+000 E+rPT2 = -193.563045923392 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -762.544319970809 Vee = 220.042937283845 Vecp = 0.000000000000000E+000 T = 192.674192404067 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6365 -193.81112460 -0.6444 -193.80335474 -0.6508 -193.80864852 -0.6568 -193.82265334 -0.6617 -193.84227018 -0.6668 -193.87490203 -0.6696 -193.98155961 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 17.387783 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 407.406785 s ] [ CPU TIME: 22980.637857 s ] <<<<< .. * Energy of state 1 -192.9572279866593 * S^2 of state 1 0.2150928806826826E-01 * Saved determinants 640 -------------------------------------------------------------------------------- * Number of unique beta determinants 204 * Number of unique alpha determinants 204 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.387783 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 407.545967 s ] [ CPU TIME: 22989.745409 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 17.387783 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 407.546349 s ] [ CPU TIME: 22989.773019 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.9572279866593 .. >>>>> [ RES MEM : 17.387783 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 407.551873 s ] [ CPU TIME: 22990.169364 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 17.387783 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 407.552201 s ] [ CPU TIME: 22990.193008 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 640 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4187302589416504E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.5896885089 0.173 2.9407163759 0.1978026871 37.6277 193 -193.7332305023 0.329E-02 2.9470620489 0.2699158926 39.3394 200 -193.7329440029 0.321E-02 2.9471124477 0.2696637048 40.4456 203 -193.7330379631 0.316E-02 2.9466787288 0.2697691334 42.5975 211 -193.7339320131 0.322E-02 2.9542555764 0.2695705202 43.8635 218 -193.7341044431 0.311E-02 2.9530838331 0.2698025858 46.5783 243 -193.7337493429 0.300E-02 2.9509523909 0.2697250904 49.2897 267 -193.7341499239 0.281E-02 2.9522902754 0.2698007749 52.9086 274 -193.7334587585 0.285E-02 2.9520926875 0.2693869780 54.4602 283 -193.7331778999 0.280E-02 2.9512204373 0.2692473774 57.4027 321 -193.7325893212 0.274E-02 2.9520461440 0.2688070664 59.2524 339 -193.7331802705 0.261E-02 2.9519518061 0.2691965078 60.3805 343 -193.7333131736 0.258E-02 2.9552505337 0.2689960877 62.2268 346 -193.7333650996 0.256E-02 2.9549255071 0.2690637318 63.3204 350 -193.7334329496 0.253E-02 2.9545008058 0.2691521201 64.5602 351 -193.7334496705 0.252E-02 2.9543961429 0.2691739024 65.9946 384 -193.7318643259 0.260E-02 2.9531790215 0.2682920452 67.1204 386 -193.7319028630 0.258E-02 2.9529955247 0.2683361160 68.2995 406 -193.7321210789 0.247E-02 2.9531300650 0.2684223348 69.9925 414 -193.7319246806 0.246E-02 2.9535890034 0.2682017701 72.4644 426 -193.7323191209 0.240E-02 2.9539533160 0.2684161841 73.7173 428 -193.7323517511 0.238E-02 2.9537842077 0.2684553501 75.0644 441 -193.7325566330 0.231E-02 2.9527223916 0.2687012699 76.1484 458 -193.7325363609 0.224E-02 2.9514383607 0.2687936250 77.1494 462 -193.7325949377 0.222E-02 2.9511468091 0.2688629244 78.3517 469 -193.7328645609 0.220E-02 2.9518960987 0.2689561709 80.6988 487 -193.7330703249 0.213E-02 2.9525763182 0.2689917303 81.9235 490 -193.7331084778 0.212E-02 2.9523631824 0.2690395220 83.0678 503 -193.7333643882 0.207E-02 2.9525933503 0.2691751951 84.9505 516 -193.7335139786 0.202E-02 2.9517158702 0.2693672351 86.2024 528 -193.7326057272 0.210E-02 2.9499422101 0.2689153343 87.4805 539 -193.7317608393 0.221E-02 2.9485172327 0.2684920405 88.4894 548 -193.7318846901 0.217E-02 2.9480121637 0.2686284474 89.9994 553 -193.7320278245 0.215E-02 2.9483991409 0.2686795077 91.2895 561 -193.7321315557 0.212E-02 2.9479622782 0.2687952752 92.3045 572 -193.7318584308 0.212E-02 2.9471801916 0.2686841895 93.3616 579 -193.7315441408 0.213E-02 2.9476736253 0.2683814503 95.1262 598 -193.7317906272 0.206E-02 2.9467233239 0.2686488564 96.2735 612 -193.7319624555 0.201E-02 2.9460608589 0.2688352680 97.3130 618 -193.7320337130 0.199E-02 2.9457861335 0.2689125733 98.3161 629 -193.7321935197 0.196E-02 2.9460117740 0.2689864578 99.3720 630 -193.7336309429 0.00 2.9454668888 0.2698932118 99.4407 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.389168 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 507.019247 s ] [ CPU TIME: 29859.559509 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 17.389168 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 507.019608 s ] [ CPU TIME: 29859.582064 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1398018469460985 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.95722799 # PT2 -0.77640296 0.00000000 # rPT2 -0.61139232 0.00000000 # # E+PT2 -193.73363094 0.00000000 # E+rPT2 -193.56862031 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 2.150928806826826E-002 E = -192.957227986659 Variance = 2.94546688878464 PT norm = 0.519512475093037 PT2 = -0.776402956227107 rPT2 = -0.611392319469512 E+PT2 = -193.733630942886 +/- 0.000000000000000E+000 E+rPT2 = -193.568620306129 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -762.618350183736 Vee = 220.061741839716 Vecp = 0.000000000000000E+000 T = 192.709364481196 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6259 -193.80400178 -0.6365 -193.80679705 -0.6444 -193.80436300 -0.6508 -193.80690787 -0.6568 -193.81514323 -0.6617 -193.82810089 -0.6668 -193.85065664 =========== =================== * Number of unique alpha determinants 369 * Number of unique beta determinants 369 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 17.389244 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 507.092563 s ] [ CPU TIME: 29864.214814 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 17.389244 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 507.093646 s ] [ CPU TIME: 29864.287045 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 17.389244 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 507.095088 s ] [ CPU TIME: 29864.383368 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 17.389244 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 507.095898 s ] [ CPU TIME: 29864.438586 s ] <<<<< .. .. >>>>> [ RES MEM : 17.389244 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 507.096193 s ] [ CPU TIME: 29864.458813 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1280 * Number of threads for diagonalization 72 * Memory(Gb) 0.3309167921543121E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -192.9574171561 0.021491 0.154E-01 2 -192.9833048009 0.028488 0.843E-03 3 -192.9834942800 0.028125 0.389E-04 4 -192.9835174480 0.028635 0.113E-05 5 -192.9835185644 0.028651 0.239E-07 6 -192.9835185977 0.028653 0.641E-09 7 -192.9835185984 0.028653 0.103E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 17.389793 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 507.218361 s ] [ CPU TIME: 29872.967142 s ] <<<<< .. .. >>>>> [ RES MEM : 17.389793 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 507.218741 s ] [ CPU TIME: 29872.994402 s ] <<<<< .. * Energy of state 1 -192.9835185984460 * S^2 of state 1 0.2865267540415025E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.389984 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 507.315683 s ] [ CPU TIME: 29878.160795 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 17.389984 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 507.316062 s ] [ CPU TIME: 29878.187855 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 45 * pt2_n_tasks_max 1 * PT2 Energy denominator -192.9835185984460 .. >>>>> [ RES MEM : 17.389984 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 507.329706 s ] [ CPU TIME: 29879.150413 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 17.389984 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 507.330082 s ] [ CPU TIME: 29879.177109 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 45 * pt2_n_tasks_max 1 * Number of tasks 1280 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.5433712005615234E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.7216354103 0.467E-03 2.8891016640 0.2460769466 61.9980 7 -193.7213029962 0.317E-03 2.8873022502 0.2459893029 64.0806 8 -193.7212288220 0.251E-03 2.8870739471 0.2459640888 70.2049 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.390079 GB ] [ VIRT MEM : 23.578758 GB ] <<<<< .. .. >>>>> [ WALL TIME: 580.428666 s ] [ CPU TIME: 34686.061149 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 17.390079 GB ] [ VIRT MEM : 23.578758 GB ] <<<<< .. .. >>>>> [ WALL TIME: 580.429041 s ] [ CPU TIME: 34686.085157 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 45 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1750725690163354 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -192.98351860 # PT2 -0.73771022 0.00025109 # rPT2 -0.59207984 0.00020152 # # E+PT2 -193.72122882 0.00025109 # E+rPT2 -193.57559844 0.00020152 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 2.865267540415025E-002 E = -192.983518598446 Variance = 2.88707394711508 PT norm = 0.495947667433610 PT2 = -0.737710223588116 rPT2 = -0.592079844194522 E+PT2 = -193.721228822034 +/- 2.510862104899249E-004 E+rPT2 = -193.575598442641 +/- 2.015196206217555E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -762.569243246569 Vee = 219.977224093129 Vecp = 0.000000000000000E+000 T = 192.718484678829 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6114 -193.78953342 -0.6259 -193.79526766 -0.6365 -193.79901974 -0.6444 -193.79935488 -0.6508 -193.80158517 -0.6568 -193.80713133 -0.6617 -193.81595927 =========== =================== * Number of unique alpha determinants 639 * Number of unique beta determinants 639 .. >>>>> [ RES MEM : 17.390396 GB ] [ VIRT MEM : 23.578758 GB ] <<<<< .. .. >>>>> [ WALL TIME: 580.498561 s ] [ CPU TIME: 34690.616216 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2560 * Number of threads for diagonalization 72 * Memory(Gb) 0.6094008684158325E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -192.9835444158 0.028665 0.183E-01 2 -193.0169779740 0.036194 0.130E-02 3 -193.0172959015 0.035419 0.462E-04 4 -193.0173348667 0.036077 0.124E-05 5 -193.0173364265 0.036109 0.264E-07 6 -193.0173364633 0.036108 0.805E-09 7 -193.0173364643 0.036108 0.128E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 17.391750 GB ] [ VIRT MEM : 23.579914 GB ] <<<<< .. .. >>>>> [ WALL TIME: 580.539335 s ] [ CPU TIME: 34693.502364 s ] <<<<< .. .. >>>>> [ RES MEM : 17.391750 GB ] [ VIRT MEM : 23.579914 GB ] <<<<< .. .. >>>>> [ WALL TIME: 580.539720 s ] [ CPU TIME: 34693.530334 s ] <<<<< .. * Energy of state 1 -193.0173364643427 * S^2 of state 1 0.3610794608474430E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.391788 GB ] [ VIRT MEM : 23.579914 GB ] <<<<< .. .. >>>>> [ WALL TIME: 580.719506 s ] [ CPU TIME: 34702.757519 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 17.391788 GB ] [ VIRT MEM : 23.579914 GB ] <<<<< .. .. >>>>> [ WALL TIME: 580.719883 s ] [ CPU TIME: 34702.784561 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 60 * pt2_n_tasks_max 1 * PT2 Energy denominator -193.0173364643427 .. >>>>> [ RES MEM : 17.391788 GB ] [ VIRT MEM : 23.579914 GB ] <<<<< .. .. >>>>> [ WALL TIME: 580.732334 s ] [ CPU TIME: 34703.663442 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 17.391788 GB ] [ VIRT MEM : 23.579914 GB ] <<<<< .. .. >>>>> [ WALL TIME: 580.732702 s ] [ CPU TIME: 34703.689781 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 60 * pt2_n_tasks_max 1 * Number of tasks 2560 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7926313281059265E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.7078180127 0.347E-03 2.8094668057 0.2187563045 111.0526 12 -193.7083751174 0.309E-03 2.8113397020 0.2189181736 119.5143 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.393612 GB ] [ VIRT MEM : 23.578777 GB ] <<<<< .. .. >>>>> [ WALL TIME: 700.277028 s ] [ CPU TIME: 42968.346951 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 17.393612 GB ] [ VIRT MEM : 23.578777 GB ] <<<<< .. .. >>>>> [ WALL TIME: 700.277419 s ] [ CPU TIME: 42968.372289 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 60 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2195393118353566 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.01733646 # PT2 -0.69103865 0.00030859 # rPT2 -0.56692784 0.00025317 # # E+PT2 -193.70837512 0.00030859 # E+rPT2 -193.58426431 0.00025317 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 3.610794608474430E-002 E = -193.017336464343 Variance = 2.81133970200089 PT norm = 0.467886923903374 PT2 = -0.691038653015739 rPT2 = -0.566927844711357 E+PT2 = -193.708375117358 +/- 3.085949717957308E-004 E+rPT2 = -193.584264309054 +/- 2.531711959749536E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -762.551424882416 Vee = 219.906237297462 Vecp = 0.000000000000000E+000 T = 192.737835244446 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5921 -193.77959355 -0.6114 -193.78357662 -0.6259 -193.78799589 -0.6365 -193.79147103 -0.6444 -193.79283981 -0.6508 -193.79495687 -0.6568 -193.79900811 =========== =================== * Number of unique alpha determinants 1095 * Number of unique beta determinants 1094 .. >>>>> [ RES MEM : 17.394695 GB ] [ VIRT MEM : 23.578777 GB ] <<<<< .. .. >>>>> [ WALL TIME: 700.358027 s ] [ CPU TIME: 42973.473521 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5120 * Number of threads for diagonalization 72 * Memory(Gb) 0.1132541894912720E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -193.0173567591 0.036087 0.207E-01 2 -193.0589213229 0.042896 0.132E-02 3 -193.0593115898 0.041801 0.466E-04 4 -193.0593548288 0.042492 0.173E-05 5 -193.0593567203 0.042541 0.108E-06 6 -193.0593568248 0.042540 0.214E-08 7 -193.0593568276 0.042541 0.350E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 17.398193 GB ] [ VIRT MEM : 23.582233 GB ] <<<<< .. .. >>>>> [ WALL TIME: 700.522517 s ] [ CPU TIME: 42984.322209 s ] <<<<< .. .. >>>>> [ RES MEM : 17.398193 GB ] [ VIRT MEM : 23.582233 GB ] <<<<< .. .. >>>>> [ WALL TIME: 700.522904 s ] [ CPU TIME: 42984.349175 s ] <<<<< .. * Energy of state 1 -193.0593568276474 * S^2 of state 1 0.4254072451485685E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.397697 GB ] [ VIRT MEM : 23.581078 GB ] <<<<< .. .. >>>>> [ WALL TIME: 700.765798 s ] [ CPU TIME: 42994.416539 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 17.397697 GB ] [ VIRT MEM : 23.581078 GB ] <<<<< .. .. >>>>> [ WALL TIME: 700.766188 s ] [ CPU TIME: 42994.443272 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 76 * pt2_n_tasks_max 1 * PT2 Energy denominator -193.0593568276474 .. >>>>> [ RES MEM : 17.396595 GB ] [ VIRT MEM : 23.582687 GB ] <<<<< .. .. >>>>> [ WALL TIME: 700.779315 s ] [ CPU TIME: 42995.331720 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 17.396595 GB ] [ VIRT MEM : 23.582687 GB ] <<<<< .. .. >>>>> [ WALL TIME: 700.779687 s ] [ CPU TIME: 42995.357396 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 76 * pt2_n_tasks_max 1 * Number of tasks 5120 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1291147410869598 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.6958423765 0.199E-02 2.7110604128 0.1899846310 216.5404 20 -193.6960016779 0.395E-03 2.7115130446 0.1900474598 235.2183 23 -193.6959286935 0.345E-03 2.7111749478 0.1900277488 241.3666 24 -193.6959161263 0.214E-03 2.7109940127 0.1900302266 278.6497 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.504063 GB ] [ VIRT MEM : 23.676670 GB ] <<<<< .. .. >>>>> [ WALL TIME: 979.467623 s ] [ CPU TIME: 62968.350362 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 17.504063 GB ] [ VIRT MEM : 23.676670 GB ] <<<<< .. .. >>>>> [ WALL TIME: 979.468008 s ] [ CPU TIME: 62968.377602 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 76 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2736188133840457 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.05935683 # PT2 -0.63655930 0.00021383 # rPT2 -0.53491019 0.00017969 # # E+PT2 -193.69591613 0.00021383 # E+rPT2 -193.59426702 0.00017969 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 4.254072451485685E-002 E = -193.059356827647 Variance = 2.71099401270607 PT norm = 0.435924565282392 PT2 = -0.636559298610413 rPT2 = -0.534910193348790 E+PT2 = -193.695916126258 +/- 2.138329772988696E-004 E+rPT2 = -193.594267020996 +/- 1.796870134188230E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -762.525183575841 Vee = 219.819688945842 Vecp = 0.000000000000000E+000 T = 192.756121926186 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5669 -193.76137961 -0.5921 -193.76873506 -0.6114 -193.77376941 -0.6259 -193.77818261 -0.6365 -193.78169830 -0.6444 -193.78369661 -0.6508 -193.78588129 =========== =================== * Number of unique alpha determinants 1867 * Number of unique beta determinants 1867 .. >>>>> [ RES MEM : 17.505112 GB ] [ VIRT MEM : 23.676670 GB ] <<<<< .. .. >>>>> [ WALL TIME: 979.556823 s ] [ CPU TIME: 62974.614057 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10240 * Number of threads for diagonalization 72 * Memory(Gb) 0.2122445404529572E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -193.0593785062 0.042537 0.230E-01 2 -193.1101487612 0.048027 0.137E-02 3 -193.1106288293 0.046509 0.503E-04 4 -193.1106819851 0.047083 0.158E-05 5 -193.1106843389 0.047118 0.787E-07 6 -193.1106844506 0.047117 0.330E-08 7 -193.1106844553 0.047119 0.125E-09 8 -193.1106844555 0.047119 0.407E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 17.518627 GB ] [ VIRT MEM : 23.685848 GB ] <<<<< .. .. >>>>> [ WALL TIME: 979.768051 s ] [ CPU TIME: 62989.573143 s ] <<<<< .. .. >>>>> [ RES MEM : 17.515869 GB ] [ VIRT MEM : 23.681259 GB ] <<<<< .. .. >>>>> [ WALL TIME: 979.768893 s ] [ CPU TIME: 62989.634391 s ] <<<<< .. * Energy of state 1 -193.1106844554650 * S^2 of state 1 0.4711914122371649E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.513588 GB ] [ VIRT MEM : 23.678543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 980.224194 s ] [ CPU TIME: 63006.934317 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 17.513588 GB ] [ VIRT MEM : 23.678543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 980.224592 s ] [ CPU TIME: 63006.962967 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 92 * pt2_n_tasks_max 2 * PT2 Energy denominator -193.1106844554650 .. >>>>> [ RES MEM : 17.511024 GB ] [ VIRT MEM : 23.676670 GB ] <<<<< .. .. >>>>> [ WALL TIME: 980.237707 s ] [ CPU TIME: 63007.890509 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 17.511024 GB ] [ VIRT MEM : 23.676670 GB ] <<<<< .. .. >>>>> [ WALL TIME: 980.238107 s ] [ CPU TIME: 63007.919084 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 92 * pt2_n_tasks_max 2 * Number of tasks 10732 * Number of fragmented tasks 492 * Number of threads for PT2 72 * Memory (Gb) 0.2288542568683624 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.6844976441 0.126E-02 2.5798729864 0.1596879795 215.9407 12 -193.6852242990 0.596E-03 2.5841277021 0.1598267090 256.1326 14 -193.6851731346 0.494E-03 2.5835779286 0.1598311213 280.4994 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.707623 GB ] [ VIRT MEM : 23.846439 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1260.790449 s ] [ CPU TIME: 83133.633647 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 17.707623 GB ] [ VIRT MEM : 23.846439 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1260.790842 s ] [ CPU TIME: 83133.662083 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 92 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3380196270179353 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.11068446 # PT2 -0.57423373 0.00036221 # rPT2 -0.49512803 0.00031231 # # E+PT2 -193.68491819 0.00036221 # E+rPT2 -193.60581249 0.00031231 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 4.711914122371649E-002 E = -193.110684455465 Variance = 2.58227159748660 PT norm = 0.399710106197409 PT2 = -0.574233733317124 rPT2 = -0.495128033919108 E+PT2 = -193.684918188782 +/- 3.622065516786952E-004 E+rPT2 = -193.605812489384 +/- 3.123094436986888E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -762.454379959250 Vee = 219.694647473008 Vecp = 0.000000000000000E+000 T = 192.759032154612 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5349 -193.74950718 -0.5669 -193.75432931 -0.5921 -193.75993671 -0.6114 -193.76451496 -0.6259 -193.76852482 -0.6365 -193.77181137 -0.6444 -193.77399405 =========== =================== * Number of unique alpha determinants 3206 * Number of unique beta determinants 3205 .. >>>>> [ RES MEM : 17.710255 GB ] [ VIRT MEM : 23.846439 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1260.924780 s ] [ CPU TIME: 83143.130740 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20480 * Number of threads for diagonalization 72 * Memory(Gb) 0.4019698128104210E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -193.1106858747 0.047121 0.243E-01 2 -193.1708435931 0.048753 0.140E-02 3 -193.1714214761 0.046973 0.488E-04 4 -193.1714810225 0.047312 0.150E-05 5 -193.1714833866 0.047309 0.845E-07 6 -193.1714835130 0.047306 0.409E-08 7 -193.1714835185 0.047309 0.136E-09 8 -193.1714835187 0.047309 0.518E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 17.728073 GB ] [ VIRT MEM : 23.869591 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1261.467769 s ] [ CPU TIME: 83182.129092 s ] <<<<< .. .. >>>>> [ RES MEM : 17.719967 GB ] [ VIRT MEM : 23.855721 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1261.469393 s ] [ CPU TIME: 83182.246280 s ] <<<<< .. * Energy of state 1 -193.1714835187212 * S^2 of state 1 0.4730901829662253E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.712082 GB ] [ VIRT MEM : 23.846439 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1262.215062 s ] [ CPU TIME: 83213.761895 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 17.712082 GB ] [ VIRT MEM : 23.846439 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1262.215489 s ] [ CPU TIME: 83213.793145 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * PT2 Energy denominator -193.1714835187212 .. >>>>> [ RES MEM : 17.712570 GB ] [ VIRT MEM : 23.846439 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1262.229116 s ] [ CPU TIME: 83214.770943 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 17.712570 GB ] [ VIRT MEM : 23.846439 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1262.229533 s ] [ CPU TIME: 83214.801362 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * Number of tasks 21934 * Number of fragmented tasks 727 * Number of threads for PT2 72 * Memory (Gb) 0.4282957971096039 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.6776246983 0.491E-03 2.4263805244 0.1298547529 289.7829 12 -193.6783882595 0.700E-03 2.4263450876 0.1302271295 305.5233 13 -193.6783694179 0.643E-03 2.4261269263 0.1302265103 320.8037 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.030270 GB ] [ VIRT MEM : 24.114094 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1633.074022 s ] [ CPU TIME: 109824.260521 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 18.030270 GB ] [ VIRT MEM : 24.114094 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1633.074445 s ] [ CPU TIME: 109824.291085 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.4115204612496233 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.17148352 # PT2 -0.50688590 0.00064300 # rPT2 -0.44848169 0.00056891 # # E+PT2 -193.67836942 0.00064300 # E+rPT2 -193.61996521 0.00056891 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 4.730901829662253E-002 E = -193.171483518721 Variance = 2.42612692633775 PT norm = 0.360869104170357 PT2 = -0.506885899179679 rPT2 = -0.448481693306840 E+PT2 = -193.678369417901 +/- 6.429973849604330E-004 E+rPT2 = -193.619965212028 +/- 5.689101955008300E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -762.458350139735 Vee = 219.605142664925 Vecp = 0.000000000000000E+000 T = 192.791708079924 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4951 -193.75603670 -0.5349 -193.75330530 -0.5669 -193.75456911 -0.5921 -193.75757715 -0.6114 -193.76062498 -0.6259 -193.76354712 -0.6365 -193.76609030 =========== =================== * Number of unique alpha determinants 5539 * Number of unique beta determinants 5540 .. >>>>> [ RES MEM : 18.034519 GB ] [ VIRT MEM : 24.114094 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1633.345916 s ] [ CPU TIME: 109843.602185 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 40960 * Number of threads for diagonalization 72 * Memory(Gb) 0.7675673440098763E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -193.1714900425 0.047313 0.245E-01 2 -193.2396562454 0.044834 0.131E-02 3 -193.2403030133 0.043176 0.480E-04 4 -193.2403683780 0.043376 0.948E-06 5 -193.2403700748 0.043362 0.378E-07 6 -193.2403701364 0.043355 0.173E-08 7 -193.2403701391 0.043356 0.772E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 18.067276 GB ] [ VIRT MEM : 24.160492 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1634.748320 s ] [ CPU TIME: 109944.309552 s ] <<<<< .. .. >>>>> [ RES MEM : 18.052696 GB ] [ VIRT MEM : 24.132652 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1634.750845 s ] [ CPU TIME: 109944.491409 s ] <<<<< .. * Energy of state 1 -193.2403701391414 * S^2 of state 1 0.4335570339497927E-01 * Saved determinants 40960 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.038288 GB ] [ VIRT MEM : 24.114094 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1635.836803 s ] [ CPU TIME: 109985.275583 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 18.038288 GB ] [ VIRT MEM : 24.114094 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1635.837303 s ] [ CPU TIME: 109985.311936 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * PT2 Energy denominator -193.2403701391414 .. >>>>> [ RES MEM : 18.048103 GB ] [ VIRT MEM : 24.123882 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1635.861247 s ] [ CPU TIME: 109987.030928 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 18.048103 GB ] [ VIRT MEM : 24.123882 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1635.861703 s ] [ CPU TIME: 109987.064151 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * Number of tasks 58588 * Number of fragmented tasks 14454 * Number of threads for PT2 72 * Memory (Gb) 0.8271784007549285 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.6755418143 0.299E-03 2.2415028688 0.1020499182 356.3477 11 -193.6752408283 0.572E-03 2.2402892888 0.1019203802 373.4494 12 -193.6750376761 0.560E-03 2.2393166118 0.1018728836 404.0543 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.719410 GB ] [ VIRT MEM : 24.712029 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2047.792725 s ] [ CPU TIME: 139545.555406 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 18.719410 GB ] [ VIRT MEM : 24.712029 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2047.793201 s ] [ CPU TIME: 139545.589594 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.4922950637249838 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.24037014 # PT2 -0.43466754 0.00056050 # rPT2 -0.39448066 0.00050868 # # E+PT2 -193.67503768 0.00056050 # E+rPT2 -193.63485079 0.00050868 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 4.335570339497927E-002 E = -193.240370139141 Variance = 2.23931661182849 PT norm = 0.319175318039995 PT2 = -0.434667537002325 rPT2 = -0.394480655122463 E+PT2 = -193.675037676144 +/- 5.604976095147477E-004 E+rPT2 = -193.634850794264 +/- 5.086771966473529E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -762.497034551256 Vee = 219.517827698768 Vecp = 0.000000000000000E+000 T = 192.848820837181 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4485 -193.74359082 -0.4951 -193.74874632 -0.5349 -193.74959787 -0.5669 -193.75112601 -0.5921 -193.75347486 -0.6114 -193.75587775 -0.6259 -193.75820726 =========== =================== * Number of unique alpha determinants 9944 * Number of unique beta determinants 9944 .. >>>>> [ RES MEM : 18.732723 GB ] [ VIRT MEM : 24.712029 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2048.678270 s ] [ CPU TIME: 139608.838639 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 81920 * Number of threads for diagonalization 72 * Memory(Gb) 0.1488131023943424 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -193.2403707448 0.043355 0.228E-01 2 -193.3135142507 0.037104 0.120E-02 3 -193.3141888313 0.035657 0.434E-04 4 -193.3142559177 0.035688 0.871E-06 5 -193.3142576500 0.035658 0.308E-07 6 -193.3142577117 0.035651 0.129E-08 7 -193.3142577142 0.035651 0.637E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 18.803921 GB ] [ VIRT MEM : 24.809719 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2054.297289 s ] [ CPU TIME: 140012.381870 s ] <<<<< .. .. >>>>> [ RES MEM : 18.774616 GB ] [ VIRT MEM : 24.754047 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2054.301614 s ] [ CPU TIME: 140012.692994 s ] <<<<< .. * Energy of state 1 -193.3142577141977 * S^2 of state 1 0.3565098943245763E-01 * Saved determinants 81920 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.742527 GB ] [ VIRT MEM : 24.717720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2056.156604 s ] [ CPU TIME: 140072.025619 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 18.742527 GB ] [ VIRT MEM : 24.717720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2056.157185 s ] [ CPU TIME: 140072.067550 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * PT2 Energy denominator -193.3142577141977 .. >>>>> [ RES MEM : 18.762444 GB ] [ VIRT MEM : 24.738235 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2056.195883 s ] [ CPU TIME: 140074.846258 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 18.762444 GB ] [ VIRT MEM : 24.738235 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2056.196461 s ] [ CPU TIME: 140074.888103 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * Number of tasks 141098 * Number of fragmented tasks 24990 * Number of threads for PT2 72 * Memory (Gb) 1.624943608045578 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.6738807249 0.299E-02 2.0043853470 0.0765564598 405.8434 8 -193.6755072643 0.118E-02 2.0038437878 0.0772227436 428.2101 9 -193.6756257057 0.104E-02 2.0057680864 0.0772004091 458.6061 10 -193.6753014582 0.988E-03 2.0043787773 0.0771081197 510.0424 11 -193.6756034273 0.944E-03 2.0059155161 0.0771889496 541.8581 12 -193.6757641904 0.876E-03 2.0081226307 0.0771692572 544.1362 13 -193.6754999416 0.848E-03 2.0069935903 0.0770921729 605.8101 14 -193.6758193195 0.849E-03 2.0085431132 0.0771762910 647.3645 17 -193.6757330177 0.664E-03 2.0071302873 0.0771910973 650.4211 18 -193.6757333585 0.626E-03 2.0075644641 0.0771771791 737.0009 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 19.431568 GB ] [ VIRT MEM : 25.204414 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2798.436716 s ] [ CPU TIME: 193326.954485 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 19.431568 GB ] [ VIRT MEM : 25.204414 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2798.437296 s ] [ CPU TIME: 193326.996444 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5762768198533620 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.31425771 # PT2 -0.36147564 0.00062560 # rPT2 -0.33557678 0.00058077 # # E+PT2 -193.67573336 0.00062560 # E+rPT2 -193.64983449 0.00058077 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 3.565098943245763E-002 E = -193.314257714198 Variance = 2.00756446405858 PT norm = 0.277807809612319 PT2 = -0.361475644343203 rPT2 = -0.335576775448769 E+PT2 = -193.675733358541 +/- 6.255953926680212E-004 E+rPT2 = -193.649834489646 +/- 5.807729729304201E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -762.619517668222 Vee = 219.476985108509 Vecp = 0.000000000000000E+000 T = 192.938258969351 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3945 -193.73519695 -0.4485 -193.73875164 -0.4951 -193.74282067 -0.5349 -193.74465690 -0.5669 -193.74642970 -0.5921 -193.74852234 -0.6114 -193.75058435 =========== =================== * Number of unique beta determinants 18522 * Number of unique alpha determinants 18526 .. >>>>> [ RES MEM : 19.425186 GB ] [ VIRT MEM : 25.191795 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2801.924405 s ] [ CPU TIME: 193577.292369 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 163840 * Number of threads for diagonalization 72 * Memory(Gb) 0.2920157276093960 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -193.3142586871 0.035651 0.196E-01 2 -193.3874866294 0.026736 0.988E-03 3 -193.3881181835 0.025745 0.382E-04 4 -193.3881838094 0.025728 0.769E-06 5 -193.3881854855 0.025700 0.272E-07 6 -193.3881855448 0.025693 0.108E-08 7 -193.3881855471 0.025692 0.490E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 19.546947 GB ] [ VIRT MEM : 25.369282 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2825.534600 s ] [ CPU TIME: 195267.971325 s ] <<<<< .. .. >>>>> [ RES MEM : 19.488476 GB ] [ VIRT MEM : 25.258434 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2825.543244 s ] [ CPU TIME: 195268.592784 s ] <<<<< .. * Energy of state 1 -193.3881855470860 * S^2 of state 1 0.2569224570923631E-01 * Saved determinants 163840 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 19.417992 GB ] [ VIRT MEM : 25.184700 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2828.968097 s ] [ CPU TIME: 195353.431796 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 19.417992 GB ] [ VIRT MEM : 25.184700 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2828.968865 s ] [ CPU TIME: 195353.487432 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 * PT2 Energy denominator -193.3881855470860 .. >>>>> [ RES MEM : 19.425900 GB ] [ VIRT MEM : 25.192291 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2829.044250 s ] [ CPU TIME: 195358.900924 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 19.425900 GB ] [ VIRT MEM : 25.192291 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2829.045014 s ] [ CPU TIME: 195358.955696 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 * Number of tasks 313051 * Number of fragmented tasks 40663 * Number of threads for PT2 72 * Memory (Gb) 3.220474022626877 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.6757605736 0.599E-03 1.7238735422 0.0560223962 475.5815 5 -193.6757882928 0.475E-03 1.7259335606 0.0559576895 516.4439 6 -193.6762793382 0.643E-03 1.7309585300 0.0559745452 641.4812 8 -193.6777471669 0.132E-02 1.7389758621 0.0562912726 677.3679 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 21.644157 GB ] [ VIRT MEM : 27.074490 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3507.317861 s ] [ CPU TIME: 243999.784701 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 21.644157 GB ] [ VIRT MEM : 27.074490 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3507.318637 s ] [ CPU TIME: 243999.839859 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.6592338098637679 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.38818555 # PT2 -0.28956162 0.00132119 # rPT2 -0.27413047 0.00125078 # # E+PT2 -193.67774717 0.00132119 # E+rPT2 -193.66231601 0.00125078 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 2.569224570923631E-002 E = -193.388185547086 Variance = 1.73897586211266 PT norm = 0.237257818810463 PT2 = -0.289561619810677 rPT2 = -0.274130466970142 E+PT2 = -193.677747166897 +/- 1.321185316407342E-003 E+rPT2 = -193.662316014056 +/- 1.250777461383315E-003 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -762.764606742773 Vee = 219.449811953420 Vecp = 0.000000000000000E+000 T = 193.036593366102 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3356 -193.71799985 -0.3945 -193.72532893 -0.4485 -193.73021523 -0.4951 -193.73449506 -0.5349 -193.73709616 -0.5669 -193.73926638 -0.5921 -193.74140890 =========== =================== * Number of unique beta determinants 35838 * Number of unique alpha determinants 35835 .. >>>>> [ RES MEM : 21.570557 GB ] [ VIRT MEM : 26.993557 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3522.881590 s ] [ CPU TIME: 245116.817941 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 327680 * Number of threads for diagonalization 72 * Memory(Gb) 0.5790169797837734 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -193.3881862334 0.025692 0.153E-01 2 -193.4555858083 0.016013 0.733E-03 3 -193.4561199556 0.015474 0.327E-04 4 -193.4561806399 0.015444 0.674E-06 5 -193.4561821993 0.015424 0.268E-07 6 -193.4561822586 0.015419 0.116E-08 7 -193.4561822610 0.015419 0.508E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 21.807426 GB ] [ VIRT MEM : 27.370522 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3627.380071 s ] [ CPU TIME: 252585.674775 s ] <<<<< .. .. >>>>> [ RES MEM : 21.543770 GB ] [ VIRT MEM : 27.002834 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3627.430592 s ] [ CPU TIME: 252589.305597 s ] <<<<< .. * Energy of state 1 -193.4561822609815 * S^2 of state 1 0.1541893194912835E-01 * Saved determinants 327680 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 21.467484 GB ] [ VIRT MEM : 26.920170 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3633.957272 s ] [ CPU TIME: 252720.063167 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 21.467484 GB ] [ VIRT MEM : 26.920170 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3633.958407 s ] [ CPU TIME: 252720.144994 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 * PT2 Energy denominator -193.4561822609815 .. >>>>> [ RES MEM : 21.562809 GB ] [ VIRT MEM : 27.019302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3634.122993 s ] [ CPU TIME: 252731.964586 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 21.562809 GB ] [ VIRT MEM : 27.019302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3634.124093 s ] [ CPU TIME: 252732.044395 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 * Number of tasks 645316 * Number of fragmented tasks 61090 * Number of threads for PT2 72 * Memory (Gb) 6.411534851789474 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.6860824309 0.219E-02 1.4860104140 0.0411304911 844.3373 5 -193.6842600851 0.199E-02 1.4678233668 0.0409567846 890.6822 6 -193.6839218313 0.164E-02 1.4655473809 0.0408905657 924.7443 7 -193.6839371524 0.137E-02 1.4630234600 0.0409499071 1086.1022 8 -193.6853438928 0.188E-02 1.4728590172 0.0411538094 1149.0702 9 -193.6847633927 0.176E-02 1.4695127098 0.0410338797 1328.3702 10 -193.6848854789 0.157E-02 1.4729908094 0.0409909476 1652.2832 11 -193.6850328963 0.143E-02 1.4743207977 0.0409988791 1757.4952 13 -193.6840183546 0.142E-02 1.4667860576 0.0408497372 1775.8552 14 -193.6839445387 0.132E-02 1.4657468696 0.0408579638 1797.4385 18 -193.6835863870 0.102E-02 1.4618187459 0.0408151135 2210.4932 27 -193.6825645852 0.787E-03 1.4546659801 0.0406372652 2369.3756 30 -193.6826123823 0.709E-03 1.4556040043 0.0406286533 2418.9163 31 -193.6826782573 0.689E-03 1.4560685034 0.0406406389 2458.7142 32 -193.6826044710 0.671E-03 1.4557687662 0.0406217621 2539.2522 33 -193.6827353004 0.663E-03 1.4569547780 0.0406344094 2645.7843 34 -193.6828224184 0.649E-03 1.4576851381 0.0406416234 3134.1193 41 -193.6827041862 0.615E-03 1.4568155209 0.0406243918 3360.4132 45 -193.6826217560 0.572E-03 1.4578743221 0.0405728768 3432.4862 47 -193.6826903341 0.550E-03 1.4582330416 0.0405880978 3854.7772 52 -193.6827662603 0.503E-03 1.4590464291 0.0405960221 3871.7262 55 -193.6828334603 0.484E-03 1.4598624273 0.0405986487 3961.8762 58 -193.6830604153 0.476E-03 1.4612424023 0.0406370894 4002.9792 60 -193.6829564469 0.481E-03 1.4610546166 0.0406064053 4122.4874 63 -193.6830242065 0.463E-03 1.4615135317 0.0406159350 4255.3112 67 -193.6830329888 0.436E-03 1.4621110348 0.0406019585 4313.2625 68 -193.6830034161 0.430E-03 1.4620296099 0.0405940642 4331.0310 69 -193.6829283188 0.431E-03 1.4613336482 0.0405861360 4394.4326 70 -193.6829446987 0.425E-03 1.4614252467 0.0405883381 4482.9752 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 26.124592 GB ] [ VIRT MEM : 30.848583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8118.979126 s ] [ CPU TIME: 574514.012174 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 26.124592 GB ] [ VIRT MEM : 30.848583 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8118.980233 s ] [ CPU TIME: 574514.091874 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7329960423239092 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.45618226 # PT2 -0.22679576 0.00041485 # rPT2 -0.21794616 0.00039866 # # E+PT2 -193.68297802 0.00041485 # E+rPT2 -193.67412842 0.00039866 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 1.541893194912835E-002 E = -193.456182260982 Variance = 1.46117412984088 PT norm = 0.201505698581582 PT2 = -0.226795763879804 rPT2 = -0.217946158922093 E+PT2 = -193.682978024861 +/- 4.148451507701044E-004 E+rPT2 = -193.674128419904 +/- 3.986578303363635E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -762.937467967719 Vee = 219.449554977026 Vecp = 0.000000000000000E+000 T = 193.141714853546 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2741 -193.71995026 -0.3356 -193.71905605 -0.3945 -193.72265265 -0.4485 -193.72618330 -0.4951 -193.72960437 -0.5349 -193.73200605 -0.5669 -193.73404033 =========== =================== * Number of unique beta determinants 71689 * Number of unique alpha determinants 71624 .. >>>>> [ RES MEM : 25.694843 GB ] [ VIRT MEM : 30.395306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8181.867699 s ] [ CPU TIME: 578948.828695 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 655360 * Number of threads for diagonalization 72 * Memory(Gb) 1.157960660755634 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -193.4561824366 0.015419 0.103E-01 2 -193.5100516775 0.007551 0.425E-03 3 -193.5104078294 0.007352 0.246E-04 4 -193.5104529027 0.007339 0.579E-06 5 -193.5104542787 0.007333 0.331E-07 6 -193.5104543498 0.007332 0.154E-08 7 -193.5104543530 0.007331 0.596E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 26.191833 GB ] [ VIRT MEM : 31.137985 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8617.455785 s ] [ CPU TIME: 609607.434385 s ] <<<<< .. .. >>>>> [ RES MEM : 25.664555 GB ] [ VIRT MEM : 30.404087 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8617.522060 s ] [ CPU TIME: 609612.193841 s ] <<<<< .. * Energy of state 1 -193.5104543529947 * S^2 of state 1 0.7331473121528368E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.586845 GB ] [ VIRT MEM : 30.321354 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8630.640636 s ] [ CPU TIME: 609847.757709 s ] <<<<< .. * Number of generators 655360 .. >>>>> [ RES MEM : 25.586845 GB ] [ VIRT MEM : 30.321354 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8630.642506 s ] [ CPU TIME: 609847.890567 s ] <<<<< .. * Number of selectors 655360 * Number of comb teeth 100 * pt2_n_tasks_max 66 * PT2 Energy denominator -193.5104543529947 .. >>>>> [ RES MEM : 25.781799 GB ] [ VIRT MEM : 30.518635 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8631.022607 s ] [ CPU TIME: 609874.821540 s ] <<<<< .. * Number of generators 655360 .. >>>>> [ RES MEM : 25.781799 GB ] [ VIRT MEM : 30.518635 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8631.024453 s ] [ CPU TIME: 609874.954548 s ] <<<<< .. * Number of selectors 655360 * Number of comb teeth 100 * pt2_n_tasks_max 66 * Number of tasks 1415306 * Number of fragmented tasks 82820 * Number of threads for PT2 72 * Memory (Gb) 12.79369328618050 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.6845407279 0.312E-03 1.1783353023 0.0296196659 1188.2915 4 -193.6859507192 0.156E-02 1.1893661065 0.0298489748 1341.0726 5 -193.6850291054 0.165E-02 1.1857344832 0.0296091355 1441.5824 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 27.126610 GB ] [ VIRT MEM : 31.995960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10223.504796 s ] [ CPU TIME: 723945.895355 s ] <<<<< .. * Number of generators 655360 .. >>>>> [ RES MEM : 27.126610 GB ] [ VIRT MEM : 31.995960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10223.506681 s ] [ CPU TIME: 723946.030961 s ] <<<<< .. * Number of selectors 655360 * Number of comb teeth 100 * pt2_n_tasks_max 66 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7941185784386758 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.51045435 # PT2 -0.17420400 0.00132266 # rPT2 -0.16918945 0.00128459 # # E+PT2 -193.68465835 0.00132266 # E+rPT2 -193.67964380 0.00128459 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 7.331473121528368E-003 E = -193.510454352995 Variance = 1.17950064378450 PT norm = 0.172158859346056 PT2 = -0.174203997121139 rPT2 = -0.169189446467394 E+PT2 = -193.684658350116 +/- 1.322659071615157E-003 E+rPT2 = -193.679643799462 +/- 1.284585657561184E-003 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -763.081109769691 Vee = 219.453538983269 Vecp = 0.000000000000000E+000 T = 193.227100557262 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2179 -193.69878258 -0.2741 -193.70867619 -0.3356 -193.71215917 -0.3945 -193.71616080 -0.4485 -193.71973851 -0.4951 -193.72302942 -0.5349 -193.72548598 =========== =================== * Number of unique beta determinants 156117 * Number of unique alpha determinants 156218 .. >>>>> [ RES MEM : 27.424011 GB ] [ VIRT MEM : 32.351501 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10513.551119 s ] [ CPU TIME: 743857.269907 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1310720 * Number of threads for diagonalization 72 * Memory(Gb) 2.367502849549055 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -193.5104543757 0.007331 0.532E-02 2 -193.5432924859 0.002293 0.156E-03 3 -193.5434538640 0.002250 0.142E-04 4 -193.5434764431 0.002246 0.287E-06 5 -193.5434770786 0.002249 0.167E-07 6 -193.5434771104 0.002249 0.741E-09 7 -193.5434771120 0.002249 0.327E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 28.595951 GB ] [ VIRT MEM : 33.930351 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12552.881966 s ] [ CPU TIME: 883718.837522 s ] <<<<< .. .. >>>>> [ RES MEM : 27.541447 GB ] [ VIRT MEM : 32.464031 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12552.992668 s ] [ CPU TIME: 883723.606169 s ] <<<<< .. * Energy of state 1 -193.5434771119905 * S^2 of state 1 0.2248738119035391E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 27.312965 GB ] [ VIRT MEM : 32.226704 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12578.380502 s ] [ CPU TIME: 884132.527666 s ] <<<<< .. * Number of generators 1310720 .. >>>>> [ RES MEM : 27.312965 GB ] [ VIRT MEM : 32.226704 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12578.383794 s ] [ CPU TIME: 884132.761206 s ] <<<<< .. * Number of selectors 1310720 * Number of comb teeth 100 * pt2_n_tasks_max 132 * PT2 Energy denominator -193.5434771119905 .. >>>>> [ RES MEM : 27.664894 GB ] [ VIRT MEM : 32.579742 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12579.254294 s ] [ CPU TIME: 884185.153463 s ] <<<<< .. * Number of generators 1310720 .. >>>>> [ RES MEM : 27.664894 GB ] [ VIRT MEM : 32.579742 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12579.257539 s ] [ CPU TIME: 884185.386993 s ] <<<<< .. * Number of selectors 1310720 * Number of comb teeth 100 * pt2_n_tasks_max 132 * Number of tasks 2708904 * Number of fragmented tasks 98388 * Number of threads for PT2 72 * Memory (Gb) 25.55801015496254 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.6907160102 0.344E-02 1.0293345279 0.0243185946 2570.6629 4 -193.6909353216 0.232E-02 1.0311404741 0.0243714173 2606.8349 5 -193.6908292946 0.176E-02 1.0296629862 0.0243487220 2652.6429 6 -193.6926572431 0.239E-02 1.0372947023 0.0247844647 3150.1649 7 -193.6923994275 0.202E-02 1.0347698510 0.0247690260 3927.4029 8 -193.6920475012 0.174E-02 1.0334202306 0.0246735825 6304.3800 18 -193.6924152575 0.903E-03 1.0309902815 0.0248182309 7291.1429 21 -193.6919513101 0.819E-03 1.0241749045 0.0248257556 8673.5188 30 -193.6919416138 0.674E-03 1.0200693147 0.0248962820 8679.2679 31 -193.6919020520 0.653E-03 1.0199030210 0.0248837486 9256.0789 36 -193.6917982331 0.582E-03 1.0181682797 0.0248788270 11859.1048 50 -193.6913444509 0.484E-03 1.0145790359 0.0248241384 12662.7618 53 -193.6910981983 0.456E-03 1.0128386902 0.0247878594 14528.7483 58 -193.6908556990 0.434E-03 1.0106495499 0.0247624055 15569.1761 67 -193.6907174812 0.417E-03 1.0091624999 0.0247543422 16468.2649 69 -193.6906074037 0.413E-03 1.0086438658 0.0247314984 16891.4848 71 -193.6905430829 0.409E-03 1.0081272328 0.0247214031 16987.1185 81 -193.6905393991 0.379E-03 1.0077927753 0.0247263904 18406.2262 89 -193.6905009525 0.346E-03 1.0075182084 0.0247211621 19852.7540 97 -193.6903933282 0.333E-03 1.0069517436 0.0247036040 20710.8669 110 -193.6901326272 0.319E-03 1.0046567951 0.0246713640 20786.2558 111 -193.6901588596 0.318E-03 1.0047600416 0.0246778301 21520.6858 113 -193.6901159450 0.313E-03 1.0045717654 0.0246673578 21699.7169 114 -193.6901064892 0.311E-03 1.0046965709 0.0246610118 23999.8629 125 -193.6900905755 0.297E-03 1.0050903621 0.0246432781 24812.9309 137 -193.6899867353 0.286E-03 1.0044539583 0.0246263306 26101.5978 138 -193.6900395534 0.289E-03 1.0047079620 0.0246361899 26111.2581 149 -193.6899285659 0.270E-03 1.0043246869 0.0246088224 26133.6389 151 -193.6898978544 0.267E-03 1.0041471799 0.0246039290 26226.7695 152 -193.6898641767 0.267E-03 1.0038773575 0.0245992958 26386.0460 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 24.032124 GB ] [ VIRT MEM : 27.850048 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38973.250406 s ] [ CPU TIME: 2777898.889762 s ] <<<<< .. * Number of generators 1310720 .. >>>>> [ RES MEM : 24.032124 GB ] [ VIRT MEM : 27.850048 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38973.254140 s ] [ CPU TIME: 2777899.153955 s ] <<<<< .. * Number of selectors 1310720 * Number of comb teeth 100 * pt2_n_tasks_max 132 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8275500656073688 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -193.54347711 # PT2 -0.14638706 0.00026741 # rPT2 -0.14287250 0.00026099 # # E+PT2 -193.68986418 0.00026741 # E+rPT2 -193.68634961 0.00026099 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 2.248738119035391E-003 E = -193.543477111991 Variance = 1.00387735745150 PT norm = 0.156841626453038 PT2 = -0.146387064708445 rPT2 = -0.142872501777194 E+PT2 = -193.689864176699 +/- 2.674080681503019E-004 E+rPT2 = -193.686349613768 +/- 2.609879484101441E-004 ----- Energy components ================= State 1 --------- Vnn = 156.890015876165 Ven = -763.179116444860 Vee = 219.462573392836 Vecp = 0.000000000000000E+000 T = 193.283050063869 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1692 -193.72275492 -0.2179 -193.70769773 -0.2741 -193.71069719 -0.3356 -193.71253378 -0.3945 -193.71534553 -0.4485 -193.71812716 -0.4951 -193.72080855 =========== =================== * Number of unique beta determinants 366700 * Number of unique alpha determinants 365301 .. >>>>> [ RES MEM : 24.697243 GB ] [ VIRT MEM : 28.609936 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40061.284195 s ] [ CPU TIME: 2850780.883606 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2621440 * Number of threads for diagonalization 72 * Memory(Gb) 4.953403282910585 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -193.5434771263 0.002249 0.182E-02 2 -193.5545522725 0.001414 0.850E-04 3 -193.5546645668 0.001414 0.714E-05 4 -193.5546861924 0.001489 0.152E-05 5 -193.5546887134 0.001507 0.626E-07 6 -193.5546888421 0.001505 0.254E-08 7 -193.5546888476 0.001505 0.826E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 27.097889 GB ] [ VIRT MEM : 31.825779 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47713.472750 s ] [ CPU TIME: 3363546.227181 s ] <<<<< .. .. >>>>> [ RES MEM : 24.988571 GB ] [ VIRT MEM : 28.894615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47713.729613 s ] [ CPU TIME: 3363553.044691 s ] <<<<< .. * Energy of state 1 -193.5546888475874 * S^2 of state 1 0.1504950573694084E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.825275 GB ] [ VIRT MEM : 27.624302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47764.360290 s ] [ CPU TIME: 3364315.770414 s ] <<<<< .. * Number of generators 2621434 .. >>>>> [ RES MEM : 23.825275 GB ] [ VIRT MEM : 27.624302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47764.366391 s ] [ CPU TIME: 3364316.196725 s ] <<<<< .. * Number of selectors 2621434 * Number of comb teeth 100 * pt2_n_tasks_max 263 * PT2 Energy denominator -193.5546888475874 .. >>>>> [ RES MEM : 24.497723 GB ] [ VIRT MEM : 28.297642 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47766.465468 s ] [ CPU TIME: 3364419.710127 s ] <<<<< .. * Number of generators 2621434 .. >>>>> [ RES MEM : 24.497723 GB ] [ VIRT MEM : 28.297642 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47766.471548 s ] [ CPU TIME: 3364420.147096 s ] <<<<< .. * Number of selectors 2621434 * Number of comb teeth 100 * pt2_n_tasks_max 263 * Number of tasks 5042409 * Number of fragmented tasks 104012 * Number of threads for PT2 72 * Memory (Gb) 51.08660695396364 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -193.6904802449 0.289E-02 0.9115833442 0.0233166254 4876.7982 4 -193.6903921539 0.188E-02 0.9219251055 0.0230293112 4918.6472 5 -193.6922166552 0.241E-02 0.9377219583 0.0232452140 8190.8762 12 -193.6915799334 0.106E-02 0.9402923254 0.0229732763 8954.7011 13 -193.6910657383 0.107E-02 0.9363255822 0.0229057206 9345.2393 14 -193.6912512942 0.101E-02 0.9363470412 0.0229603887 9369.1468 15 -193.6910534179 0.958E-03 0.9349424607 0.0229191049 9376.5694 16 -193.6913783439 0.954E-03 0.9388218541 0.0229373627 9779.5353 17 -193.6913667062 0.895E-03 0.9383970839 0.0229421548 9993.7133 18 -193.6912279076 0.855E-03 0.9382768451 0.0229023129 10504.1242 19 -193.6915443545 0.869E-03 0.9413226975 0.0229333021 10715.0071 20 -193.6917289962 0.845E-03 0.9427256993 0.0229538679 11306.2612 22 -193.6918747421 0.862E-03 0.9437538608 0.0229598718 11831.5752 23 -193.6917404708 0.835E-03 0.9429784042 0.0229358012 12200.8353 24 -193.6916883972 0.800E-03 0.9422459237 0.0229360122 12382.0642 25 -193.6915548592 0.779E-03 0.9417845841 0.0229065945 13331.2540 27 -193.6916229225 0.727E-03 0.9418272471 0.0229281927 13592.5422 28 -193.6915791084 0.702E-03 0.9411161869 0.0229231768 14285.2822 29 -193.6914787747 0.684E-03 0.9403106747 0.0229071449 14708.0962 30 -193.6915080315 0.662E-03 0.9400097612 0.0229165638 15071.9512 31 -193.6915039678 0.640E-03 0.9392417538 0.0229340591 15471.6202 32 -193.6915930916 0.626E-03 0.9398687951 0.0229472951 15797.4392 33 -193.6915778730 0.607E-03 0.9395104347 0.0229511810 16062.2822 34 -193.6914348552 0.606E-03 0.9385243440 0.0229244100 16974.3962 35 -193.6914263303 0.588E-03 0.9383430365 0.0229271732 16996.5832 36 -193.6913061592 0.584E-03 0.9374125372 0.0229106244 19212.9289 42 -193.6911280692 0.542E-03 0.9388416151 0.0228282609 22885.7712 53 -193.6911297678 0.460E-03 0.9396919373 0.0228171737 22906.7962 54 -193.6911193560 0.452E-03 0.9401492643 0.0228075163 27694.1670 68 -193.6912205548 0.420E-03 0.9399146886 0.0228411612 28478.2042 73 -193.6912606846 0.392E-03 0.9409512721 0.0228286100 30161.6996 80 -193.6913501366 0.387E-03 0.9417102777 0.0228517149 30372.8762 82 -193.6913916775 0.378E-03 0.9418804798 0.0228609977 31028.1752 84 -193.6913491990 0.374E-03 0.9412850556 0.0228592357 31956.6231 86 -193.6912274660 0.375E-03 0.9401376139 0.0228460320 34393.8162 91 -193.6913526123 0.362E-03 0.9410168804 0.0228634379 35906.0120 96 -193.6913239526 0.358E-03 0.9409313858 0.0228470834 36737.6863