Date: 12/03/2021 19:03:54 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : CBD_D4h_CASPT2 Task server running : tcp://172.28.1.62:41279 * mo_num 276 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000989 s ] [ CPU TIME: 0.147620 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.004769 s ] [ CPU TIME: 0.369931 s ] <<<<< .. * N_int 5 MO map initialized: 730632651 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.024776 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.030270 s ] [ CPU TIME: 1.870541 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.024776 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.039769 s ] [ CPU TIME: 2.429648 s ] <<<<< .. AO map initialized : 1318950480 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.034485 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.067616 s ] [ CPU TIME: 4.047482 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.034573 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.070927 s ] [ CPU TIME: 4.246054 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.034603 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.078486 s ] [ CPU TIME: 4.598286 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.034721 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.084899 s ] [ CPU TIME: 4.904448 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.034988 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.088959 s ] [ CPU TIME: 5.174761 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.034988 GB ] [ VIRT MEM : 4.947792 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.089901 s ] [ CPU TIME: 5.241067 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.036476 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.255262 s ] [ CPU TIME: 15.561202 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.036663 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.276093 s ] [ CPU TIME: 16.993544 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.036686 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.285013 s ] [ CPU TIME: 17.606609 s ] <<<<< .. .. >>>>> [ RES MEM : 0.036690 GB ] [ VIRT MEM : 5.194019 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.287670 s ] [ CPU TIME: 17.788565 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 1.024832 0.000000 0.000000 C 6.000000 0.000000 -1.024832 0.000000 C 6.000000 -1.024832 0.000000 0.000000 C 6.000000 0.000000 1.024832 0.000000 H 1.000000 2.100528 0.000000 0.000000 H 1.000000 0.000000 -2.100528 0.000000 H 1.000000 -2.100528 0.000000 0.000000 H 1.000000 0.000000 2.100528 0.000000 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 7398.28274536133 MB Number of AO integrals : 625408134 cpu time : 7906.55407900000 s wall time : 125.429195165634 s ( x 63.0359946785841 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 6.374065 GB ] [ VIRT MEM : 12.847820 GB ] <<<<< .. .. >>>>> [ WALL TIME: 125.722597 s ] [ CPU TIME: 7916.006483 s ] <<<<< .. Buffers : 527.9827 MB / core 19.06250 % in 62.0349509716034 s 9583.89732742310 MB 34.06250 % in 127.188840150833 s 11351.7445220947 MB 56.56250 % in 202.754263162613 s 11031.7433204651 MB 86.87500 % in 264.808933019638 s 10889.4142570496 MB Molecular integrals provided: Size of MO map 10744.4060173035 MB Number of MO integrals: 551397204 cpu time : 18780.7844720000 s wall time : 286.367980957031 s ( x 65.5826968128047 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 21.107555 GB ] [ VIRT MEM : 27.616402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 411.899929 s ] [ CPU TIME: 26693.398453 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 21.107555 GB ] [ VIRT MEM : 27.616402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 411.901497 s ] [ CPU TIME: 26693.501355 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 100000 Read psi_coef 1 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 21.108341 GB ] [ VIRT MEM : 27.616402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 411.953253 s ] [ CPU TIME: 26696.907387 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 21.108341 GB ] [ VIRT MEM : 27.616402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 411.953907 s ] [ CPU TIME: 26696.950881 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 21.115833 GB ] [ VIRT MEM : 27.623859 GB ] <<<<< .. .. >>>>> [ WALL TIME: 412.032348 s ] [ CPU TIME: 26702.170228 s ] <<<<< .. .. >>>>> [ RES MEM : 21.115906 GB ] [ VIRT MEM : 27.623859 GB ] <<<<< .. .. >>>>> [ WALL TIME: 412.558408 s ] [ CPU TIME: 26712.460372 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 21.115906 GB ] [ VIRT MEM : 27.623859 GB ] <<<<< .. .. >>>>> [ WALL TIME: 412.559016 s ] [ CPU TIME: 26712.503973 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 21.115906 GB ] [ VIRT MEM : 27.631317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 412.559932 s ] [ CPU TIME: 26712.568473 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 21.166054 GB ] [ VIRT MEM : 27.689968 GB ] <<<<< .. .. >>>>> [ WALL TIME: 412.566702 s ] [ CPU TIME: 26713.021716 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 21.166054 GB ] [ VIRT MEM : 27.689968 GB ] <<<<< .. .. >>>>> [ WALL TIME: 412.567357 s ] [ CPU TIME: 26713.068774 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 21.166054 GB ] [ VIRT MEM : 27.689968 GB ] <<<<< .. .. >>>>> [ WALL TIME: 412.581188 s ] [ CPU TIME: 26714.047197 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 21.166054 GB ] [ VIRT MEM : 27.689968 GB ] <<<<< .. .. >>>>> [ WALL TIME: 412.581846 s ] [ CPU TIME: 26714.095985 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 23.357170 GB ] [ VIRT MEM : 29.878452 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.560624 s ] [ CPU TIME: 26797.330819 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 23.357170 GB ] [ VIRT MEM : 29.878452 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.574829 s ] [ CPU TIME: 26797.331586 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 23.362625 GB ] [ VIRT MEM : 29.944672 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.623619 s ] [ CPU TIME: 26799.745340 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 23.362625 GB ] [ VIRT MEM : 29.944672 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.624310 s ] [ CPU TIME: 26799.794244 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 23.364677 GB ] [ VIRT MEM : 29.948582 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.668066 s ] [ CPU TIME: 26802.891096 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 23.364677 GB ] [ VIRT MEM : 29.948582 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.727904 s ] [ CPU TIME: 26807.128731 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 23.366879 GB ] [ VIRT MEM : 29.952492 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.851086 s ] [ CPU TIME: 26815.328972 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 23.366879 GB ] [ VIRT MEM : 29.952492 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.851766 s ] [ CPU TIME: 26815.377392 s ] <<<<< .. .. >>>>> [ RES MEM : 23.366879 GB ] [ VIRT MEM : 29.952492 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.852382 s ] [ CPU TIME: 26815.420795 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 23.366879 GB ] [ VIRT MEM : 29.952492 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.858211 s ] [ CPU TIME: 26815.827490 s ] <<<<< .. .. >>>>> [ RES MEM : 23.366879 GB ] [ VIRT MEM : 29.952492 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.858489 s ] [ CPU TIME: 26815.848356 s ] <<<<< .. * Nuclear repulsion energy 98.86834616073720 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 23.366879 GB ] [ VIRT MEM : 29.952492 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.859144 s ] [ CPU TIME: 26815.894440 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 23.376640 GB ] [ VIRT MEM : 29.963860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.870242 s ] [ CPU TIME: 26816.676851 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 23.376640 GB ] [ VIRT MEM : 29.963860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.870867 s ] [ CPU TIME: 26816.722126 s ] <<<<< .. * Target maximum memory (GB) 170 * Number of occupation patterns 1 .. >>>>> [ RES MEM : 23.376694 GB ] [ VIRT MEM : 29.971317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.871914 s ] [ CPU TIME: 26816.780831 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 23.376694 GB ] [ VIRT MEM : 29.971317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.873211 s ] [ CPU TIME: 26816.871273 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 23.376694 GB ] [ VIRT MEM : 29.971317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.875946 s ] [ CPU TIME: 26817.063196 s ] <<<<< .. .. >>>>> [ RES MEM : 23.376926 GB ] [ VIRT MEM : 29.971317 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.876503 s ] [ CPU TIME: 26817.102793 s ] <<<<< .. * Energy of state 1 -153.6347661403127 * 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 : 23.377010 GB ] [ VIRT MEM : 29.986618 GB ] <<<<< .. .. >>>>> [ WALL TIME: 430.150414 s ] [ CPU TIME: 26835.976142 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 23.377010 GB ] [ VIRT MEM : 29.986618 GB ] <<<<< .. .. >>>>> [ WALL TIME: 430.151047 s ] [ CPU TIME: 26836.022151 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 23.377010 GB ] [ VIRT MEM : 29.986618 GB ] <<<<< .. .. >>>>> [ WALL TIME: 430.151789 s ] [ CPU TIME: 26836.075023 s ] <<<<< .. .. >>>>> [ RES MEM : 23.377010 GB ] [ VIRT MEM : 29.986618 GB ] <<<<< .. .. >>>>> [ WALL TIME: 430.152082 s ] [ CPU TIME: 26836.096262 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 23.377010 GB ] [ VIRT MEM : 29.986618 GB ] <<<<< .. .. >>>>> [ WALL TIME: 430.152349 s ] [ CPU TIME: 26836.115142 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 4 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.6347661403127 * Estimated memory/thread (Gb) 0.2831220626831055E-06 * Number of virtual MOs 0 * Number of active MOs 272 Active MOs: 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 23.379295 GB ] [ VIRT MEM : 30.002132 GB ] <<<<< .. .. >>>>> [ WALL TIME: 430.203353 s ] [ CPU TIME: 26839.149290 s ] <<<<< .. n_d = 4 .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 23.381104 GB ] [ VIRT MEM : 30.006042 GB ] <<<<< .. .. >>>>> [ WALL TIME: 448.117659 s ] [ CPU TIME: 26869.396950 s ] <<<<< .. .. >>>>> [ RES MEM : 23.381195 GB ] [ VIRT MEM : 30.006042 GB ] <<<<< .. .. >>>>> [ WALL TIME: 448.125518 s ] [ CPU TIME: 26869.961282 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Saved determinants 9 * Number of unique beta determinants 7 * Number of unique alpha determinants 7 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.381283 GB ] [ VIRT MEM : 30.006046 GB ] <<<<< .. .. >>>>> [ WALL TIME: 448.189829 s ] [ CPU TIME: 26874.490649 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio -0.5592591051790760E-02 Summary at N_det = 9 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.63476614 # PT2 -0.88989081 0.00000000 # rPT2 -0.61816285 0.00000000 # # E+PT2 -154.52465695 0.00000000 # E+rPT2 -154.25292899 0.00000000 # ============ ============================= N_det = 9 N_states = 1 N_sop = 4 * State 1 < S^2 > = 0.000000000000000E+000 E = -153.634766140313 Variance = 2.44470182475135 PT norm = 0.663003337086094 PT2 = -0.889890805438423 rPT2 = -0.618162846015496 E+PT2 = -154.524656945751 +/- 0.000000000000000E+000 E+rPT2 = -154.252928986328 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 23.381283 GB ] [ VIRT MEM : 30.006046 GB ] <<<<< .. .. >>>>> [ WALL TIME: 448.191505 s ] [ CPU TIME: 26874.609703 s ] <<<<< .. Energy components ================= Vnn : Nucleus-Nucleus potential energy Ven : Electron-Nucleus potential energy Vee : Electron-Electron potential energy Vecp : Potential energy of the pseudo-potentials T : Electronic kinetic energy State 1 --------- Vnn = 98.8683461607372 Ven = -555.446546978591 Vee = 149.400960933003 Vecp = 0.000000000000000E+000 T = 153.542473744538 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 23.460667 GB ] [ VIRT MEM : 30.107708 GB ] <<<<< .. .. >>>>> [ WALL TIME: 448.287621 s ] [ CPU TIME: 26881.419136 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 23.460667 GB ] [ VIRT MEM : 30.107708 GB ] <<<<< .. .. >>>>> [ WALL TIME: 448.290325 s ] [ CPU TIME: 26881.604020 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 23.460667 GB ] [ VIRT MEM : 30.107708 GB ] <<<<< .. .. >>>>> [ WALL TIME: 448.293162 s ] [ CPU TIME: 26881.795659 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 23.460903 GB ] [ VIRT MEM : 30.107708 GB ] <<<<< .. .. >>>>> [ WALL TIME: 448.329423 s ] [ CPU TIME: 26884.307174 s ] <<<<< .. * Energy of state 1 -153.6707339541929 * S^2 of state 1 -0.5483280197268909E-18 * Saved determinants 9 -------------------------------------------------------------------------------- * Number of unique beta determinants 7 * Number of unique alpha determinants 7 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.461075 GB ] [ VIRT MEM : 30.107708 GB ] <<<<< .. .. >>>>> [ WALL TIME: 448.389626 s ] [ CPU TIME: 26888.541956 s ] <<<<< .. * Number of generators 9 .. >>>>> [ RES MEM : 23.461075 GB ] [ VIRT MEM : 30.107708 GB ] <<<<< .. .. >>>>> [ WALL TIME: 448.389911 s ] [ CPU TIME: 26888.563012 s ] <<<<< .. * Number of selectors 9 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.6707339541929 .. >>>>> [ RES MEM : 23.469128 GB ] [ VIRT MEM : 30.115166 GB ] <<<<< .. .. >>>>> [ WALL TIME: 448.400081 s ] [ CPU TIME: 26889.282685 s ] <<<<< .. * Number of generators 9 .. >>>>> [ RES MEM : 23.469128 GB ] [ VIRT MEM : 30.115166 GB ] <<<<< .. .. >>>>> [ WALL TIME: 448.400390 s ] [ CPU TIME: 26889.304739 s ] <<<<< .. * Number of selectors 9 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 9 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4111497636884451E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.4139966371 0.712E-01 2.3696315682 0.2951634569 6.1396 8 -154.4754335301 0.00 2.3766841529 0.3460600452 6.1398 ========== ================= =========== =============== =============== ================= n_d = 9 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.478466 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 454.574004 s ] [ CPU TIME: 26957.132445 s ] <<<<< .. * Number of generators 9 .. >>>>> [ RES MEM : 23.478466 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 454.574306 s ] [ CPU TIME: 26957.154080 s ] <<<<< .. * Number of selectors 9 * 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 0.5160623719091116E-01 Summary at N_det = 9 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.67073395 # PT2 -0.80469958 0.00000000 # rPT2 -0.59781848 0.00000000 # # E+PT2 -154.47543353 0.00000000 # E+rPT2 -154.26855244 0.00000000 # ============ ============================= N_det = 9 N_states = 1 N_sop = 4 * State 1 < S^2 > = -5.483280197268909E-019 E = -153.670733954193 Variance = 2.37668415291377 PT norm = 0.588268684518705 PT2 = -0.804699575885265 rPT2 = -0.597818484222559 E+PT2 = -154.475433530078 +/- 0.000000000000000E+000 E+rPT2 = -154.268552438415 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.8683461607372 Ven = -555.533023274815 Vee = 149.386569067471 Vecp = 0.000000000000000E+000 T = 153.607374092415 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6182 -154.72764713 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 23.478622 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 454.625744 s ] [ CPU TIME: 26960.687201 s ] <<<<< .. * Energy of state 1 -153.6866881815183 * S^2 of state 1 -0.4988691577759229E-18 * Saved determinants 19 -------------------------------------------------------------------------------- * Number of unique beta determinants 14 * Number of unique alpha determinants 14 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.478802 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 454.681647 s ] [ CPU TIME: 26964.551933 s ] <<<<< .. * Number of generators 19 .. >>>>> [ RES MEM : 23.478802 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 454.681931 s ] [ CPU TIME: 26964.572287 s ] <<<<< .. * Number of selectors 19 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.6866881815183 .. >>>>> [ RES MEM : 23.478802 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 454.686930 s ] [ CPU TIME: 26964.923447 s ] <<<<< .. * Number of generators 19 .. >>>>> [ RES MEM : 23.478802 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 454.687264 s ] [ CPU TIME: 26964.947341 s ] <<<<< .. * Number of selectors 19 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 19 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4135292071849108E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.4008206936 0.672E-01 2.3263899260 0.2740478939 6.4572 18 -154.4604630729 0.00 2.3390935578 0.3208716875 6.4575 ========== ================= =========== =============== =============== ================= n_d = 19 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.479561 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 461.224433 s ] [ CPU TIME: 27096.706005 s ] <<<<< .. * Number of generators 19 .. >>>>> [ RES MEM : 23.479561 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 461.224692 s ] [ CPU TIME: 27096.725525 s ] <<<<< .. * Number of selectors 19 * 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 0.7643839003773320E-01 Summary at N_det = 19 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.68668818 # PT2 -0.77377489 0.00000000 # rPT2 -0.58580625 0.00000000 # # E+PT2 -154.46046307 0.00000000 # E+rPT2 -154.27249443 0.00000000 # ============ ============================= N_det = 19 N_states = 1 N_sop = 9 * State 1 < S^2 > = -4.988691577759229E-019 E = -153.686688181518 Variance = 2.33909355778951 PT norm = 0.566455371140210 PT2 = -0.773774891361335 rPT2 = -0.585806251044417 E+PT2 = -154.460463072880 +/- 0.000000000000000E+000 E+rPT2 = -154.272494432563 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.8683461607372 Ven = -555.540303445251 Vee = 149.361515983642 Vecp = 0.000000000000000E+000 T = 153.623753119354 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5978 -154.46473552 -0.6182 -154.63818356 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 23.480537 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 461.374657 s ] [ CPU TIME: 27107.137264 s ] <<<<< .. * Energy of state 1 -153.7028529537860 * S^2 of state 1 0.1919945056942792E-18 * Saved determinants 40 -------------------------------------------------------------------------------- * Number of unique beta determinants 26 * Number of unique alpha determinants 26 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.480675 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 461.440993 s ] [ CPU TIME: 27111.667635 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 23.480675 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 461.441292 s ] [ CPU TIME: 27111.688688 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7028529537860 .. >>>>> [ RES MEM : 23.480675 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 461.445788 s ] [ CPU TIME: 27112.002366 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 23.480675 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 461.446063 s ] [ CPU TIME: 27112.022089 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) 0.4185260385274887E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3574917399 0.987E-01 2.2357330377 0.2394219515 7.3235 30 -154.4257114274 0.103E-01 2.2855093256 0.2836382345 11.2303 39 -154.4453186880 0.00 2.2979158882 0.2977785776 11.5489 ========== ================= =========== =============== =============== ================= n_d = 40 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.481598 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 473.034315 s ] [ CPU TIME: 27363.793792 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 23.481598 GB ] [ VIRT MEM : 30.121910 GB ] <<<<< .. .. >>>>> [ WALL TIME: 473.034586 s ] [ CPU TIME: 27363.812697 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 0.1015288606166152 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.70285295 # PT2 -0.74246573 0.00000000 # rPT2 -0.57210509 0.00000000 # # E+PT2 -154.44531869 0.00000000 # E+rPT2 -154.27495805 0.00000000 # ============ ============================= N_det = 40 N_states = 1 N_sop = 15 * State 1 < S^2 > = 1.919945056942792E-019 E = -153.702852953786 Variance = 2.29791588821921 PT norm = 0.545690917639094 PT2 = -0.742465734184963 rPT2 = -0.572105093275283 E+PT2 = -154.445318687971 +/- 0.000000000000000E+000 E+rPT2 = -154.274958047061 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.8683461607372 Ven = -555.547159434103 Vee = 149.335055717151 Vecp = 0.000000000000000E+000 T = 153.640904602430 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5858 -154.37782865 -0.5978 -154.41684991 -0.6182 -154.55406915 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 23.483017 GB ] [ VIRT MEM : 30.122517 GB ] <<<<< .. .. >>>>> [ WALL TIME: 473.093112 s ] [ CPU TIME: 27367.616855 s ] <<<<< .. * Energy of state 1 -153.7294464052824 * S^2 of state 1 -0.6872217008270306E-18 * Saved determinants 84 -------------------------------------------------------------------------------- * Number of unique beta determinants 44 * Number of unique alpha determinants 44 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.483356 GB ] [ VIRT MEM : 30.122662 GB ] <<<<< .. .. >>>>> [ WALL TIME: 473.169107 s ] [ CPU TIME: 27372.633916 s ] <<<<< .. * Number of generators 84 .. >>>>> [ RES MEM : 23.483356 GB ] [ VIRT MEM : 30.122662 GB ] <<<<< .. .. >>>>> [ WALL TIME: 473.169376 s ] [ CPU TIME: 27372.652693 s ] <<<<< .. * Number of selectors 84 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7294464052824 .. >>>>> [ RES MEM : 23.483356 GB ] [ VIRT MEM : 30.122662 GB ] <<<<< .. .. >>>>> [ WALL TIME: 473.175332 s ] [ CPU TIME: 27373.056562 s ] <<<<< .. * Number of generators 84 .. >>>>> [ RES MEM : 23.483356 GB ] [ VIRT MEM : 30.122662 GB ] <<<<< .. .. >>>>> [ WALL TIME: 473.175617 s ] [ CPU TIME: 27373.076601 s ] <<<<< .. * Number of selectors 84 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 84 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4289955899119377E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3500012629 0.776E-01 2.1578859851 0.2166229307 12.4766 70 -154.4077734821 0.648E-02 2.2199387997 0.2518573526 14.9328 80 -154.4219805064 0.00 2.2324562229 0.2611576821 15.2071 ========== ================= =========== =============== =============== ================= n_d = 84 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.492207 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 488.448040 s ] [ CPU TIME: 28162.690955 s ] <<<<< .. * Number of generators 84 .. >>>>> [ RES MEM : 23.492207 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 488.448355 s ] [ CPU TIME: 28162.712050 s ] <<<<< .. * Number of selectors 84 * 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 0.1424842443021830 Summary at N_det = 84 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.72944641 # PT2 -0.69253410 0.00000000 # rPT2 -0.54912570 0.00000000 # # E+PT2 -154.42198051 0.00000000 # E+rPT2 -154.27857211 0.00000000 # ============ ============================= N_det = 84 N_states = 1 N_sop = 24 * State 1 < S^2 > = -6.872217008270306E-019 E = -153.729446405282 Variance = 2.23245622292521 PT norm = 0.511035891237703 PT2 = -0.692534101165992 rPT2 = -0.549125704879857 E+PT2 = -154.421980506448 +/- 0.000000000000000E+000 E+rPT2 = -154.278572110162 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.8683461607372 Ven = -555.567377611796 Vee = 149.300284051332 Vecp = 0.000000000000000E+000 T = 153.669300994445 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5721 -154.36493537 -0.5858 -154.36912694 -0.5978 -154.38802283 -0.6182 -154.47499235 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 23.492863 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 488.517775 s ] [ CPU TIME: 28167.323589 s ] <<<<< .. * Energy of state 1 -153.7654907517372 * S^2 of state 1 -0.7485899740603968E-19 * Saved determinants 173 -------------------------------------------------------------------------------- * Number of unique beta determinants 86 * Number of unique alpha determinants 86 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.492920 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 488.579650 s ] [ CPU TIME: 28171.476420 s ] <<<<< .. * Number of generators 173 .. >>>>> [ RES MEM : 23.492920 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 488.579928 s ] [ CPU TIME: 28171.497138 s ] <<<<< .. * Number of selectors 173 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7654907517372 .. >>>>> [ RES MEM : 23.492920 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 488.585398 s ] [ CPU TIME: 28171.889255 s ] <<<<< .. * Number of generators 173 .. >>>>> [ RES MEM : 23.492920 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 488.585672 s ] [ CPU TIME: 28171.909432 s ] <<<<< .. * Number of selectors 173 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 173 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4501726370304823E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2959382228 0.108 1.9727663568 0.1728307541 18.5913 76 -154.3890672519 0.799E-02 2.1431329993 0.2174508876 20.0670 126 -154.3931291348 0.620E-02 2.1324524208 0.2206638375 21.1717 139 -154.3927827480 0.562E-02 2.1274725907 0.2208562226 25.0562 161 -154.3947059164 0.549E-02 2.1328205854 0.2219200597 26.1962 167 -154.3992425031 0.00 2.1408948207 0.2239641532 26.3522 ========== ================= =========== =============== =============== ================= n_d = 173 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.493126 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 514.969208 s ] [ CPU TIME: 29795.176037 s ] <<<<< .. * Number of generators 173 .. >>>>> [ RES MEM : 23.493126 GB ] [ VIRT MEM : 30.129990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 514.969496 s ] [ CPU TIME: 29795.195775 s ] <<<<< .. * Number of selectors 173 * 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 0.1973214258885903 Summary at N_det = 173 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.76549075 # PT2 -0.63375175 0.00000000 # rPT2 -0.51778620 0.00000000 # # E+PT2 -154.39924250 0.00000000 # E+rPT2 -154.28327695 0.00000000 # ============ ============================= N_det = 173 N_states = 1 N_sop = 53 * State 1 < S^2 > = -7.485899740603968E-020 E = -153.765490751737 Variance = 2.14089482067972 PT norm = 0.473248511080985 PT2 = -0.633751751337884 rPT2 = -0.517786202855750 E+PT2 = -154.399242503075 +/- 0.000000000000000E+000 E+rPT2 = -154.283276954593 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.8683461607372 Ven = -555.563249199055 Vee = 149.235611867049 Vecp = 0.000000000000000E+000 T = 153.693800419531 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5491 -154.36100964 -0.5721 -154.36251016 -0.5858 -154.36491363 -0.5978 -154.37479548 -0.6182 -154.42520690 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 23.560658 GB ] [ VIRT MEM : 30.200371 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.126966 s ] [ CPU TIME: 29805.630923 s ] <<<<< .. * Energy of state 1 -153.8042922891386 * S^2 of state 1 0.4503106856154618E-18 * Saved determinants 349 -------------------------------------------------------------------------------- * Number of unique beta determinants 146 * Number of unique alpha determinants 146 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.560879 GB ] [ VIRT MEM : 30.200371 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.201192 s ] [ CPU TIME: 29810.365051 s ] <<<<< .. * Number of generators 348 .. >>>>> [ RES MEM : 23.560879 GB ] [ VIRT MEM : 30.200371 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.201481 s ] [ CPU TIME: 29810.387492 s ] <<<<< .. * Number of selectors 348 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8042922891386 .. >>>>> [ RES MEM : 23.560879 GB ] [ VIRT MEM : 30.200371 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.206548 s ] [ CPU TIME: 29810.745548 s ] <<<<< .. * Number of generators 348 .. >>>>> [ RES MEM : 23.560879 GB ] [ VIRT MEM : 30.200371 GB ] <<<<< .. .. >>>>> [ WALL TIME: 515.206821 s ] [ CPU TIME: 29810.765704 s ] <<<<< .. * Number of selectors 348 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 348 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4920505717396736E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2980325912 0.745E-01 1.9500770500 0.1501616269 28.3976 140 -154.3660144523 0.576E-02 1.9985901630 0.1866955194 30.0732 163 -154.3693480793 0.602E-02 2.0084344724 0.1880384889 31.2533 194 -154.3719699970 0.588E-02 2.0191712267 0.1888204527 33.0893 209 -154.3739653461 0.578E-02 2.0327378071 0.1887931349 34.1643 210 -154.3739110484 0.575E-02 2.0323387226 0.1887914164 38.1243 214 -154.3736989318 0.564E-02 2.0307796822 0.1887847028 39.2064 234 -154.3740534113 0.552E-02 2.0328997574 0.1887894335 41.1253 278 -154.3752093095 0.538E-02 2.0357661080 0.1893686075 42.3630 281 -154.3750742935 0.532E-02 2.0348390328 0.1893586107 43.5572 282 -154.3750299266 0.531E-02 2.0345343910 0.1893553257 47.0205 284 -154.3749421300 0.527E-02 2.0339315436 0.1893488251 48.0464 316 -154.3772191693 0.543E-02 2.0403397997 0.1903673844 49.2932 341 -154.3790821458 0.00 2.0397203353 0.1914591281 49.5284 ========== ================= =========== =============== =============== ================= n_d = 349 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.561653 GB ] [ VIRT MEM : 30.200623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 564.769585 s ] [ CPU TIME: 33224.329262 s ] <<<<< .. * Number of generators 348 .. >>>>> [ RES MEM : 23.561653 GB ] [ VIRT MEM : 30.200623 GB ] <<<<< .. .. >>>>> [ WALL TIME: 564.769928 s ] [ CPU TIME: 33224.351866 s ] <<<<< .. * Number of selectors 348 * 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 0.2561061090267366 Summary at N_det = 349 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.80429229 # PT2 -0.57478986 0.00000000 # rPT2 -0.48242516 0.00000000 # # E+PT2 -154.37908215 0.00000000 # E+rPT2 -154.28671745 0.00000000 # ============ ============================= N_det = 349 N_states = 1 N_sop = 96 * State 1 < S^2 > = 4.503106856154618E-019 E = -153.804292289139 Variance = 2.03972033534317 PT norm = 0.437560427932442 PT2 = -0.574789856637956 rPT2 = -0.482425156755666 E+PT2 = -154.379082145777 +/- 0.000000000000000E+000 E+rPT2 = -154.286717445894 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.8683461607372 Ven = -555.568761182518 Vee = 149.174080502410 Vecp = 0.000000000000000E+000 T = 153.722042230232 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5178 -154.33365552 -0.5491 -154.34564997 -0.5721 -154.35086440 -0.5858 -154.35431763 -0.5978 -154.36143177 -0.6182 -154.39338877 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 23.820236 GB ] [ VIRT MEM : 30.455193 GB ] <<<<< .. .. >>>>> [ WALL TIME: 565.247009 s ] [ CPU TIME: 33255.163881 s ] <<<<< .. * Energy of state 1 -153.8518343909771 * S^2 of state 1 -0.1381727826306911E-18 * Saved determinants 700 -------------------------------------------------------------------------------- * Number of unique beta determinants 254 * Number of unique alpha determinants 254 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.820236 GB ] [ VIRT MEM : 30.455193 GB ] <<<<< .. .. >>>>> [ WALL TIME: 565.355359 s ] [ CPU TIME: 33261.775483 s ] <<<<< .. * Number of generators 700 .. >>>>> [ RES MEM : 23.820236 GB ] [ VIRT MEM : 30.455193 GB ] <<<<< .. .. >>>>> [ WALL TIME: 565.355643 s ] [ CPU TIME: 33261.796347 s ] <<<<< .. * Number of selectors 700 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8518343909771 .. >>>>> [ RES MEM : 23.820236 GB ] [ VIRT MEM : 30.455193 GB ] <<<<< .. .. >>>>> [ WALL TIME: 565.362107 s ] [ CPU TIME: 33262.247132 s ] <<<<< .. * Number of generators 700 .. >>>>> [ RES MEM : 23.820236 GB ] [ VIRT MEM : 30.455193 GB ] <<<<< .. .. >>>>> [ WALL TIME: 565.362360 s ] [ CPU TIME: 33262.265084 s ] <<<<< .. * Number of selectors 700 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 700 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.5755693092942238E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2442547281 0.103 1.6315289350 0.1131280730 49.6775 282 -154.3535571325 0.637E-02 1.8995566196 0.1541926035 50.9809 289 -154.3530709365 0.622E-02 1.8966802465 0.1541260680 53.1585 291 -154.3539443033 0.625E-02 1.9009363958 0.1542839604 55.0115 301 -154.3539334831 0.634E-02 1.9012442676 0.1542721944 56.4799 339 -154.3544742112 0.601E-02 1.8994205886 0.1546787010 58.2965 350 -154.3551978912 0.600E-02 1.9017031710 0.1549577070 59.5765 358 -154.3545945613 0.587E-02 1.8993113494 0.1547682758 60.5836 362 -154.3543612975 0.581E-02 1.8980018704 0.1547315616 62.0145 369 -154.3534725988 0.573E-02 1.8954030298 0.1544189206 63.1395 376 -154.3526552933 0.564E-02 1.8938589473 0.1541002001 64.4691 393 -154.3530152354 0.552E-02 1.8952459884 0.1541789524 65.5805 399 -154.3538928790 0.556E-02 1.8997081307 0.1543285197 68.0095 419 -154.3560463731 0.562E-02 1.9097191446 0.1548455018 69.1035 430 -154.3559129403 0.549E-02 1.9093484614 0.1547833815 70.5538 439 -154.3554531253 0.538E-02 1.9067131433 0.1547149539 71.6219 443 -154.3552547602 0.533E-02 1.9055762617 0.1546854342 73.1157 459 -154.3546757830 0.515E-02 1.9034711427 0.1545078805 75.2965 479 -154.3565735023 0.519E-02 1.9116605621 0.1549367543 78.1594 504 -154.3577015916 0.512E-02 1.9144038135 0.1553972851 79.6085 507 -154.3575582933 0.509E-02 1.9136132791 0.1553739026 81.0425 519 -154.3576538908 0.508E-02 1.9136521988 0.1554629031 82.2615 535 -154.3578034413 0.497E-02 1.9150431897 0.1554293333 83.3265 540 -154.3573081851 0.493E-02 1.9134861612 0.1552549727 84.8965 553 -154.3586488989 0.499E-02 1.9173135746 0.1557407684 86.2635 564 -154.3592235890 0.500E-02 1.9177066972 0.1560805448 87.5262 571 -154.3590232424 0.494E-02 1.9178754112 0.1559565913 88.8845 585 -154.3598051661 0.492E-02 1.9219217743 0.1560683632 90.9755 607 -154.3598412048 0.484E-02 1.9196462059 0.1562943606 92.5825 610 -154.3597115801 0.481E-02 1.9189633729 0.1562705144 93.8966 628 -154.3616836763 0.491E-02 1.9243288514 0.1570434774 95.1802 640 -154.3611549358 0.482E-02 1.9216377511 0.1569385180 96.5212 651 -154.3614907833 0.483E-02 1.9224479813 0.1571059967 97.5238 677 -154.3604151976 0.465E-02 1.9170081638 0.1568886123 99.0070 687 -154.3592556362 0.00 1.9138282571 0.1564889288 99.8011 ========== ================= =========== =============== =============== ================= n_d = 700 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.771732 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< .. .. >>>>> [ WALL TIME: 665.196745 s ] [ CPU TIME: 40202.331786 s ] <<<<< .. * Number of generators 700 .. >>>>> [ RES MEM : 23.771732 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< .. .. >>>>> [ WALL TIME: 665.197022 s ] [ CPU TIME: 40202.350479 s ] <<<<< .. * Number of selectors 700 * 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 0.3274577878542453 Summary at N_det = 700 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.85183439 # PT2 -0.50742125 0.00000000 # rPT2 -0.43876014 0.00000000 # # E+PT2 -154.35925564 0.00000000 # E+rPT2 -154.29059453 0.00000000 # ============ ============================= N_det = 700 N_states = 1 N_sop = 175 * State 1 < S^2 > = -1.381727826306911E-019 E = -153.851834390977 Variance = 1.91382825707228 PT norm = 0.395586815694020 PT2 = -0.507421245257902 rPT2 = -0.438760140839344 E+PT2 = -154.359255636235 +/- 0.000000000000000E+000 E+rPT2 = -154.290594531816 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.8683461607372 Ven = -555.553896393766 Vee = 149.090201849926 Vecp = 0.000000000000000E+000 T = 153.743513992126 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4824 -154.32955274 -0.5178 -154.33120741 -0.5491 -154.33790485 -0.5721 -154.34248198 -0.5858 -154.34573248 -0.5978 -154.35099284 -0.6182 -154.37191077 =========== =================== * Number of unique alpha determinants 422 * Number of unique beta determinants 422 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 23.771885 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< .. .. >>>>> [ WALL TIME: 665.273373 s ] [ CPU TIME: 40207.419228 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 23.772102 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< .. .. >>>>> [ WALL TIME: 665.274057 s ] [ CPU TIME: 40207.469055 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 23.772102 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< .. .. >>>>> [ WALL TIME: 665.274632 s ] [ CPU TIME: 40207.510052 s ] <<<<< .. .. >>>>> [ RES MEM : 23.772102 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< .. .. >>>>> [ WALL TIME: 665.274908 s ] [ CPU TIME: 40207.530125 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1405 * Number of threads for diagonalization 72 * Memory(Gb) 0.3915291279554367E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -153.8520029608 0.000110 0.257E-01 2 -153.9053560452 0.000016 0.243E-02 3 -153.9063363789 0.000003 0.124E-03 4 -153.9064479298 0.000000 0.265E-05 5 -153.9064515904 0.000000 0.825E-07 6 -153.9064517120 0.000000 0.229E-08 7 -153.9064517152 0.000000 0.294E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 23.772793 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< .. .. >>>>> [ WALL TIME: 665.320585 s ] [ CPU TIME: 40210.800322 s ] <<<<< .. .. >>>>> [ RES MEM : 23.772793 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< .. .. >>>>> [ WALL TIME: 665.320891 s ] [ CPU TIME: 40210.822824 s ] <<<<< .. * Energy of state 1 -153.9064517152470 * S^2 of state 1 0.4024269226155758E-10 * Saved determinants 1405 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.773018 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< .. .. >>>>> [ WALL TIME: 665.431177 s ] [ CPU TIME: 40216.526907 s ] <<<<< .. * Number of generators 1403 .. >>>>> [ RES MEM : 23.773018 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< .. .. >>>>> [ WALL TIME: 665.431463 s ] [ CPU TIME: 40216.549065 s ] <<<<< .. * Number of selectors 1403 * Number of comb teeth 59 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.9064517152470 .. >>>>> [ RES MEM : 23.773018 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< .. .. >>>>> [ WALL TIME: 665.442868 s ] [ CPU TIME: 40217.365054 s ] <<<<< .. * Number of generators 1403 .. >>>>> [ RES MEM : 23.773018 GB ] [ VIRT MEM : 30.397297 GB ] <<<<< .. .. >>>>> [ WALL TIME: 665.443164 s ] [ CPU TIME: 40217.385493 s ] <<<<< .. * Number of selectors 1403 * Number of comb teeth 59 * pt2_n_tasks_max 1 * Number of tasks 1403 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7433368194848299E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3434287691 0.988E-03 1.7675320688 0.1234126859 87.4522 8 -154.3436584349 0.262E-03 1.7679594257 0.1234938472 88.7944 9 -154.3435884698 0.230E-03 1.7675694911 0.1234801945 93.6781 11 -154.3436007167 0.236E-03 1.7675810598 0.1234852451 96.1295 ========== ================= =========== =============== =============== ================= n_d = 1405 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.515240 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 762.529757 s ] [ CPU TIME: 46920.441643 s ] <<<<< .. * Number of generators 1403 .. >>>>> [ RES MEM : 23.515240 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 762.530003 s ] [ CPU TIME: 46920.457751 s ] <<<<< .. * Number of selectors 1403 * Number of comb teeth 59 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.4080752969542801 Summary at N_det = 1405 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.90645172 # PT2 -0.43714900 0.00023617 # rPT2 -0.38910079 0.00021021 # # E+PT2 -154.34360072 0.00023617 # E+rPT2 -154.29555251 0.00021021 # ============ ============================= N_det = 1405 N_states = 1 N_sop = 338 * State 1 < S^2 > = 4.024269226155758E-011 E = -153.906451715247 Variance = 1.76758105982036 PT norm = 0.351404674278545 PT2 = -0.437149001444944 rPT2 = -0.389100794469412 E+PT2 = -154.343600716692 +/- 2.361703569450263E-004 E+rPT2 = -154.295552509716 +/- 2.102122461990980E-004 ----- Energy components ================= State 1 --------- Vnn = 98.8683461607372 Ven = -555.562166837383 Vee = 149.013333032155 Vecp = 0.000000000000000E+000 T = 153.774035929243 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4388 -154.33440024 -0.4824 -154.33235468 -0.5178 -154.33234850 -0.5491 -154.33578136 -0.5721 -154.33884928 -0.5858 -154.34128851 -0.5978 -154.34502693 =========== =================== * Number of unique alpha determinants 730 * Number of unique beta determinants 730 .. >>>>> [ RES MEM : 23.515602 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 762.597765 s ] [ CPU TIME: 46924.807921 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2812 * Number of threads for diagonalization 72 * Memory(Gb) 0.7186811417341232E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -153.9064607125 0.000006 0.239E-01 2 -153.9641110529 0.000009 0.165E-02 3 -153.9650355778 0.000002 0.140E-03 4 -153.9651599646 0.000000 0.252E-05 5 -153.9651649054 0.000000 0.875E-07 6 -153.9651650743 0.000000 0.301E-08 7 -153.9651650801 0.000000 0.110E-09 8 -153.9651650803 -0.000000 0.403E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 23.516220 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 762.665959 s ] [ CPU TIME: 46929.579190 s ] <<<<< .. .. >>>>> [ RES MEM : 23.516220 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 762.666292 s ] [ CPU TIME: 46929.603396 s ] <<<<< .. * Energy of state 1 -153.9651650803177 * S^2 of state 1 -0.1525892904185994E-11 * Saved determinants 2812 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.516277 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 762.828348 s ] [ CPU TIME: 46936.675462 s ] <<<<< .. * Number of generators 2806 .. >>>>> [ RES MEM : 23.516277 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 762.828645 s ] [ CPU TIME: 46936.697549 s ] <<<<< .. * Number of selectors 2806 * Number of comb teeth 77 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.9651650803177 .. >>>>> [ RES MEM : 23.516277 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 762.838482 s ] [ CPU TIME: 46937.391792 s ] <<<<< .. * Number of generators 2806 .. >>>>> [ RES MEM : 23.516277 GB ] [ VIRT MEM : 30.137558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 762.838763 s ] [ CPU TIME: 46937.412396 s ] <<<<< .. * Number of selectors 2806 * Number of comb teeth 77 * pt2_n_tasks_max 1 * Number of tasks 2806 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1078128800541163 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3337309430 0.231E-03 1.6061911335 0.0950205014 165.9098 19 -154.3339066909 0.140E-03 1.6071026701 0.0950461635 169.1744 ========== ================= =========== =============== =============== ================= n_d = 2812 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.534634 GB ] [ VIRT MEM : 30.137592 GB ] <<<<< .. .. >>>>> [ WALL TIME: 936.889188 s ] [ CPU TIME: 59123.891586 s ] <<<<< .. * Number of generators 2806 .. >>>>> [ RES MEM : 23.534634 GB ] [ VIRT MEM : 30.137592 GB ] <<<<< .. .. >>>>> [ WALL TIME: 936.889469 s ] [ CPU TIME: 59123.911600 s ] <<<<< .. * Number of selectors 2806 * Number of comb teeth 77 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.4926358746761191 Summary at N_det = 2812 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.96516508 # PT2 -0.36874161 0.00013959 # rPT2 -0.33673613 0.00012747 # # E+PT2 -154.33390669 0.00013959 # E+rPT2 -154.30190121 0.00012747 # ============ ============================= N_det = 2812 N_states = 1 N_sop = 644 * State 1 < S^2 > = -1.525892904185994E-012 E = -153.965165080318 Variance = 1.60710267011113 PT norm = 0.308295578063775 PT2 = -0.368741610585944 rPT2 = -0.336736133043895 E+PT2 = -154.333906690904 +/- 1.395896561649842E-004 E+rPT2 = -154.301901213362 +/- 1.274737639596225E-004 ----- Energy components ================= State 1 --------- Vnn = 98.8683461607372 Ven = -555.567600552519 Vee = 148.929993096358 Vecp = 0.000000000000000E+000 T = 153.804096215106 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3891 -154.34272718 -0.4388 -154.33907443 -0.4824 -154.33653542 -0.5178 -154.33557054 -0.5491 -154.33705676 -0.5721 -154.33881654 -0.5858 -154.34040809 =========== =================== * Number of unique alpha determinants 1268 * Number of unique beta determinants 1268 .. >>>>> [ RES MEM : 23.535553 GB ] [ VIRT MEM : 30.137592 GB ] <<<<< .. .. >>>>> [ WALL TIME: 936.973046 s ] [ CPU TIME: 59129.458648 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5628 * Number of threads for diagonalization 72 * Memory(Gb) 0.1337655261158943E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -153.9653030277 0.000078 0.203E-01 2 -154.0223632375 0.000004 0.110E-02 3 -154.0231217962 0.000001 0.116E-03 4 -154.0232331365 0.000000 0.196E-05 5 -154.0232371058 0.000000 0.903E-07 6 -154.0232372580 0.000000 0.527E-08 7 -154.0232372668 0.000000 0.189E-09 8 -154.0232372672 0.000000 0.596E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 23.540524 GB ] [ VIRT MEM : 30.140114 GB ] <<<<< .. .. >>>>> [ WALL TIME: 937.106996 s ] [ CPU TIME: 59139.018562 s ] <<<<< .. .. >>>>> [ RES MEM : 23.540524 GB ] [ VIRT MEM : 30.140114 GB ] <<<<< .. .. >>>>> [ WALL TIME: 937.107345 s ] [ CPU TIME: 59139.043618 s ] <<<<< .. * Energy of state 1 -154.0232372672243 * S^2 of state 1 0.1440320718939024E-11 * Saved determinants 5628 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.541199 GB ] [ VIRT MEM : 30.140114 GB ] <<<<< .. .. >>>>> [ WALL TIME: 937.428590 s ] [ CPU TIME: 59152.730907 s ] <<<<< .. * Number of generators 5624 .. >>>>> [ RES MEM : 23.541199 GB ] [ VIRT MEM : 30.140114 GB ] <<<<< .. .. >>>>> [ WALL TIME: 937.428888 s ] [ CPU TIME: 59152.753322 s ] <<<<< .. * Number of selectors 5624 * Number of comb teeth 92 * pt2_n_tasks_max 1 * PT2 Energy denominator -154.0232372672243 .. >>>>> [ RES MEM : 23.542469 GB ] [ VIRT MEM : 30.140114 GB ] <<<<< .. .. >>>>> [ WALL TIME: 937.437945 s ] [ CPU TIME: 59153.393000 s ] <<<<< .. * Number of generators 5624 .. >>>>> [ RES MEM : 23.542469 GB ] [ VIRT MEM : 30.140114 GB ] <<<<< .. .. >>>>> [ WALL TIME: 937.438254 s ] [ CPU TIME: 59153.415041 s ] <<<<< .. * Number of selectors 5624 * Number of comb teeth 92 * pt2_n_tasks_max 1 * Number of tasks 5624 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1748185101151466 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3265264055 0.102E-02 1.4205535960 0.0717469456 324.8020 32 -154.3266363141 0.124E-03 1.4223859409 0.0717233553 329.3481 33 -154.3266291746 0.113E-03 1.4223922159 0.0717205115 330.4471 34 -154.3266641791 0.107E-03 1.4225868712 0.0717271608 338.0683 ========== ================= =========== =============== =============== ================= n_d = 5628 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.679142 GB ] [ VIRT MEM : 30.278511 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1280.094414 s ] [ CPU TIME: 83708.575085 s ] <<<<< .. * Number of generators 5624 .. >>>>> [ RES MEM : 23.679142 GB ] [ VIRT MEM : 30.278511 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1280.094707 s ] [ CPU TIME: 83708.597045 s ] <<<<< .. * Number of selectors 5624 * Number of comb teeth 92 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5762652462288007 Summary at N_det = 5628 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.02323727 # PT2 -0.30342691 0.00010662 # rPT2 -0.28311955 0.00009948 # # E+PT2 -154.32666418 0.00010662 # E+rPT2 -154.30635682 0.00009948 # ============ ============================= N_det = 5628 N_states = 1 N_sop = 1263 * State 1 < S^2 > = 1.440320718939024E-012 E = -154.023237267224 Variance = 1.42258687118402 PT norm = 0.267819268832377 PT2 = -0.303426911851054 rPT2 = -0.283119550349433 E+PT2 = -154.326664179075 +/- 1.066171599586029E-004 E+rPT2 = -154.306356817574 +/- 9.948162541966819E-005 ----- Energy components ================= State 1 --------- Vnn = 98.8683461607372 Ven = -555.568337607450 Vee = 148.843235000954 Vecp = 0.000000000000000E+000 T = 153.833519178535 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3367 -154.32988440 -0.3891 -154.33553111 -0.4388 -154.33596578 -0.4824 -154.33525298 -0.5178 -154.33489237 -0.5491 -154.33595046 -0.5721 -154.33724640 =========== =================== * Number of unique alpha determinants 2318 * Number of unique beta determinants 2318 .. >>>>> [ RES MEM : 23.680168 GB ] [ VIRT MEM : 30.278511 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1280.200706 s ] [ CPU TIME: 83716.054244 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 11260 * Number of threads for diagonalization 72 * Memory(Gb) 0.2563738450407982E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.0232421277 0.000002 0.163E-01 2 -154.0753559542 0.000002 0.701E-03 3 -154.0760741569 0.000000 0.116E-03 4 -154.0761698885 0.000000 0.269E-05 5 -154.0761745586 0.000000 0.131E-06 6 -154.0761747895 0.000000 0.456E-08 7 -154.0761747994 0.000000 0.150E-09 8 -154.0761747998 0.000000 0.593E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 23.692741 GB ] [ VIRT MEM : 30.291111 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1280.493206 s ] [ CPU TIME: 83737.028995 s ] <<<<< .. .. >>>>> [ RES MEM : 23.689728 GB ] [ VIRT MEM : 30.286072 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1280.493929 s ] [ CPU TIME: 83737.083418 s ] <<<<< .. * Energy of state 1 -154.0761747998031 * S^2 of state 1 0.1354510672504964E-11 * Saved determinants 11260 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.685154 GB ] [ VIRT MEM : 30.278511 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1281.194218 s ] [ CPU TIME: 83769.974836 s ] <<<<< .. * Number of generators 11251 .. >>>>> [ RES MEM : 23.685154 GB ] [ VIRT MEM : 30.278511 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1281.194546 s ] [ CPU TIME: 83769.999818 s ] <<<<< .. * Number of selectors 11251 * Number of comb teeth 100 * pt2_n_tasks_max 2 * PT2 Energy denominator -154.0761747998031 .. >>>>> [ RES MEM : 23.685993 GB ] [ VIRT MEM : 30.280193 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1281.206533 s ] [ CPU TIME: 83770.848219 s ] <<<<< .. * Number of generators 11251 .. >>>>> [ RES MEM : 23.685993 GB ] [ VIRT MEM : 30.280193 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1281.206842 s ] [ CPU TIME: 83770.870760 s ] <<<<< .. * Number of selectors 11251 * Number of comb teeth 100 * pt2_n_tasks_max 2 * Number of tasks 11569 * Number of fragmented tasks 318 * Number of threads for PT2 72 * Memory (Gb) 0.3088656469061971 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3207158264 0.913E-03 1.2291134291 0.0532742626 330.0220 18 -154.3218522961 0.260E-03 1.2359554566 0.0534729967 332.3918 19 -154.3218250254 0.247E-03 1.2361439936 0.0534550639 345.5902 20 -154.3218574135 0.231E-03 1.2363499814 0.0534590964 363.5812 ========== ================= =========== =============== =============== ================= n_d = 11260 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.896885 GB ] [ VIRT MEM : 30.469360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1644.849109 s ] [ CPU TIME: 109855.288788 s ] <<<<< .. * Number of generators 11251 .. >>>>> [ RES MEM : 23.896885 GB ] [ VIRT MEM : 30.469360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1644.849492 s ] [ CPU TIME: 109855.316602 s ] <<<<< .. * Number of selectors 11251 * Number of comb teeth 100 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.6525208228555148 Summary at N_det = 11260 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.07617480 # PT2 -0.24569802 0.00021813 # rPT2 -0.23322737 0.00020706 # # E+PT2 -154.32187282 0.00021813 # E+rPT2 -154.30940217 0.00020706 # ============ ============================= N_det = 11260 N_states = 1 N_sop = 2459 * State 1 < S^2 > = 1.354510672504964E-012 E = -154.076174799803 Variance = 1.23624525741820 PT norm = 0.231235607319670 PT2 = -0.245698018685099 rPT2 = -0.233227372954996 E+PT2 = -154.321872818488 +/- 2.181272657874211E-004 E+rPT2 = -154.309402172758 +/- 2.070560008652674E-004 ----- Energy components ================= State 1 --------- Vnn = 98.8683461607372 Ven = -555.587080279847 Vee = 148.781245961329 Vecp = 0.000000000000000E+000 T = 153.861313357977 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2831 -154.32363808 -0.3367 -154.32653106 -0.3891 -154.33075044 -0.4388 -154.33225045 -0.4824 -154.33253465 -0.5178 -154.33270696 -0.5491 -154.33369849 =========== =================== * Number of unique alpha determinants 4374 * Number of unique beta determinants 4374 .. >>>>> [ RES MEM : 23.899269 GB ] [ VIRT MEM : 30.467670 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1645.035786 s ] [ CPU TIME: 109868.459751 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 22525 * Number of threads for diagonalization 72 * Memory(Gb) 0.4995958134531975E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.0761839284 0.000004 0.118E-01 2 -154.1195016057 0.000001 0.444E-03 3 -154.1202089635 0.000000 0.926E-04 4 -154.1202816786 0.000000 0.452E-05 5 -154.1202884833 0.000000 0.310E-06 6 -154.1202890472 0.000000 0.146E-07 7 -154.1202890821 0.000000 0.800E-09 8 -154.1202890840 0.000000 0.488E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 23.922459 GB ] [ VIRT MEM : 30.493225 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1646.115623 s ] [ CPU TIME: 109944.934445 s ] <<<<< .. .. >>>>> [ RES MEM : 23.913460 GB ] [ VIRT MEM : 30.477928 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1646.117323 s ] [ CPU TIME: 109945.055328 s ] <<<<< .. * Energy of state 1 -154.1202890840485 * S^2 of state 1 0.1199598981961177E-10 * Saved determinants 22525 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.906723 GB ] [ VIRT MEM : 30.467670 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1646.863433 s ] [ CPU TIME: 109971.443405 s ] <<<<< .. * Number of generators 22497 .. >>>>> [ RES MEM : 23.906723 GB ] [ VIRT MEM : 30.467670 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1646.863773 s ] [ CPU TIME: 109971.468494 s ] <<<<< .. * Number of selectors 22497 * Number of comb teeth 100 * pt2_n_tasks_max 3 * PT2 Energy denominator -154.1202890840485 .. >>>>> [ RES MEM : 23.913212 GB ] [ VIRT MEM : 30.474392 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1646.881194 s ] [ CPU TIME: 109972.700343 s ] <<<<< .. * Number of generators 22497 .. >>>>> [ RES MEM : 23.913212 GB ] [ VIRT MEM : 30.474392 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1646.881529 s ] [ CPU TIME: 109972.725437 s ] <<<<< .. * Number of selectors 22497 * Number of comb teeth 100 * pt2_n_tasks_max 3 * Number of tasks 23131 * Number of fragmented tasks 317 * Number of threads for PT2 72 * Memory (Gb) 0.5769462182745337 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3201546889 0.503E-03 1.0703473909 0.0406206863 442.7437 18 -154.3200625819 0.237E-03 1.0688824832 0.0406236240 452.7377 19 -154.3199223205 0.265E-03 1.0684260498 0.0405909034 461.6908 20 -154.3200188634 0.273E-03 1.0686366123 0.0406179742 486.8989 22 -154.3200014416 0.250E-03 1.0684414186 0.0406178980 512.0718 ========== ================= =========== =============== =============== ================= n_d = 22525 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 24.353252 GB ] [ VIRT MEM : 30.828312 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2159.053805 s ] [ CPU TIME: 146716.610509 s ] <<<<< .. * Number of generators 22497 .. >>>>> [ RES MEM : 24.353252 GB ] [ VIRT MEM : 30.828312 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2159.054133 s ] [ CPU TIME: 146716.634841 s ] <<<<< .. * Number of selectors 22497 * 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 0.7152574434725960 Summary at N_det = 22525 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.12028908 # PT2 -0.19971236 0.00025025 # rPT2 -0.19191709 0.00024048 # # E+PT2 -154.32000144 0.00025025 # E+rPT2 -154.31220617 0.00024048 # ============ ============================= N_det = 22525 N_states = 1 N_sop = 4790 * State 1 < S^2 > = 1.199598981961177E-011 E = -154.120289084049 Variance = 1.06844141858285 PT norm = 0.201538825072046 PT2 = -0.199712357600007 rPT2 = -0.191917088858119 E+PT2 = -154.320001441649 +/- 2.502497889357324E-004 E+rPT2 = -154.312206172907 +/- 2.404819188810319E-004 ----- Energy components ================= State 1 --------- Vnn = 98.8683461607372 Ven = -555.595406241534 Vee = 148.717993164158 Vecp = 0.000000000000000E+000 T = 153.888777832590 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2332 -154.32523285 -0.2831 -154.32443843 -0.3367 -154.32582991 -0.3891 -154.32870098 -0.4388 -154.33014487 -0.4824 -154.33069314 -0.5178 -154.33105210 =========== =================== * Number of unique alpha determinants 8362 * Number of unique beta determinants 8362 .. >>>>> [ RES MEM : 24.357445 GB ] [ VIRT MEM : 30.824944 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2159.546520 s ] [ CPU TIME: 146751.790717 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 45052 * Number of threads for diagonalization 72 * Memory(Gb) 0.9803412482142448E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1202896616 0.000000 0.816E-02 2 -154.1536773842 0.000001 0.359E-03 3 -154.1543970737 0.000000 0.589E-04 4 -154.1544644601 0.000000 0.586E-05 5 -154.1544732335 0.000000 0.505E-06 6 -154.1544741372 0.000000 0.262E-07 7 -154.1544742018 0.000000 0.166E-08 8 -154.1544742062 0.000000 0.134E-09 9 -154.1544742066 0.000000 0.105E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 24.400425 GB ] [ VIRT MEM : 30.878292 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2163.056381 s ] [ CPU TIME: 147003.871668 s ] <<<<< .. .. >>>>> [ RES MEM : 24.380451 GB ] [ VIRT MEM : 30.847523 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2163.059598 s ] [ CPU TIME: 147004.103344 s ] <<<<< .. * Energy of state 1 -154.1544742065643 * S^2 of state 1 0.1670286737841190E-11 * Saved determinants 45052 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 24.365280 GB ] [ VIRT MEM : 30.829346 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2164.500570 s ] [ CPU TIME: 147061.209995 s ] <<<<< .. * Number of generators 45012 .. >>>>> [ RES MEM : 24.365280 GB ] [ VIRT MEM : 30.829346 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2164.500972 s ] [ CPU TIME: 147061.239276 s ] <<<<< .. * Number of selectors 45012 * Number of comb teeth 100 * pt2_n_tasks_max 5 * PT2 Energy denominator -154.1544742065643 .. >>>>> [ RES MEM : 24.378784 GB ] [ VIRT MEM : 30.842781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2164.540765 s ] [ CPU TIME: 147064.056909 s ] <<<<< .. * Number of generators 45012 .. >>>>> [ RES MEM : 24.378784 GB ] [ VIRT MEM : 30.842781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2164.541479 s ] [ CPU TIME: 147064.108164 s ] <<<<< .. * Number of selectors 45012 * Number of comb teeth 100 * pt2_n_tasks_max 5 * Number of tasks 50321 * Number of fragmented tasks 4337 * Number of threads for PT2 72 * Memory (Gb) 1.113036681860685 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3174654306 0.797E-03 0.9091873585 0.0317125261 527.7747 14 -154.3183786302 0.419E-03 0.9173619234 0.0317690298 561.7532 15 -154.3183610431 0.390E-03 0.9171414501 0.0317678401 574.5809 17 -154.3186246840 0.400E-03 0.9184981141 0.0318187500 577.7891 18 -154.3186639538 0.379E-03 0.9183755442 0.0318363057 611.0211 19 -154.3185258513 0.384E-03 0.9174213276 0.0318137258 643.0568 20 -154.3185370426 0.354E-03 0.9175227029 0.0318156520 679.0713 22 -154.3185541425 0.332E-03 0.9171389551 0.0318329340 688.7768 23 -154.3185089265 0.321E-03 0.9167498113 0.0318288342 692.2830 24 -154.3184075999 0.332E-03 0.9163737352 0.0318025395 709.1243 25 -154.3184157161 0.318E-03 0.9163309016 0.0318071747 722.5426 26 -154.3183053172 0.325E-03 0.9155633365 0.0317925423 745.5482 ========== ================= =========== =============== =============== ================= n_d = 45052 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.380070 GB ] [ VIRT MEM : 31.711140 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2910.316588 s ] [ CPU TIME: 200567.984294 s ] <<<<< .. * Number of generators 45012 .. >>>>> [ RES MEM : 25.380070 GB ] [ VIRT MEM : 31.711140 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2910.316985 s ] [ CPU TIME: 200568.013442 s ] <<<<< .. * Number of selectors 45012 * 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 0.7647844559290515 Summary at N_det = 45052 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.15447421 # PT2 -0.16383111 0.00032544 # rPT2 -0.15878300 0.00031541 # # E+PT2 -154.31830532 0.00032544 # E+rPT2 -154.31325720 0.00031541 # ============ ============================= N_det = 45052 N_states = 1 N_sop = 9315 * State 1 < S^2 > = 1.670286737841190E-012 E = -154.154474206564 Variance = 0.915563336502816 PT norm = 0.178304633375846 PT2 = -0.163831110590642 rPT2 = -0.158782995492576 E+PT2 = -154.318305317155 +/- 3.254381805987508E-004 E+rPT2 = -154.313257202057 +/- 3.154104795897979E-004 ----- Energy components ================= State 1 --------- Vnn = 98.8683461607372 Ven = -555.619388165570 Vee = 148.675498076680 Vecp = 0.000000000000000E+000 T = 153.921069721588 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1919 -154.31829387 -0.2332 -154.32182798 -0.2831 -154.32271164 -0.3367 -154.32416601 -0.3891 -154.32656316 -0.4388 -154.32800024 -0.4824 -154.32871457 =========== =================== * Number of unique alpha determinants 16438 * Number of unique beta determinants 16438 .. >>>>> [ RES MEM : 25.397274 GB ] [ VIRT MEM : 31.713837 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2911.884034 s ] [ CPU TIME: 200678.951100 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 90108 * Number of threads for diagonalization 72 * Memory(Gb) 0.1946422122418880 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1544752891 0.000000 0.535E-02 2 -154.1783638969 0.000000 0.242E-03 3 -154.1789708114 0.000000 0.335E-04 4 -154.1790350363 0.000000 0.350E-05 5 -154.1790439528 0.000000 0.359E-06 6 -154.1790448127 0.000000 0.300E-07 7 -154.1790448901 0.000000 0.309E-08 8 -154.1790448984 0.000000 0.351E-09 9 -154.1790448994 0.000000 0.402E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 25.510086 GB ] [ VIRT MEM : 31.847702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2924.442619 s ] [ CPU TIME: 201578.208701 s ] <<<<< .. .. >>>>> [ RES MEM : 25.469818 GB ] [ VIRT MEM : 31.786659 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2924.448402 s ] [ CPU TIME: 201578.624739 s ] <<<<< .. * Energy of state 1 -154.1790448994358 * S^2 of state 1 0.5490405157558616E-11 * Saved determinants 90108 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.431763 GB ] [ VIRT MEM : 31.746128 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2926.709009 s ] [ CPU TIME: 201642.752685 s ] <<<<< .. * Number of generators 89893 .. >>>>> [ RES MEM : 25.431763 GB ] [ VIRT MEM : 31.746128 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2926.709535 s ] [ CPU TIME: 201642.791232 s ] <<<<< .. * Number of selectors 89893 * Number of comb teeth 100 * pt2_n_tasks_max 9 * PT2 Energy denominator -154.1790448994358 .. >>>>> [ RES MEM : 25.449528 GB ] [ VIRT MEM : 31.762691 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2926.764035 s ] [ CPU TIME: 201646.704598 s ] <<<<< .. * Number of generators 89893 .. >>>>> [ RES MEM : 25.449528 GB ] [ VIRT MEM : 31.762691 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2926.764548 s ] [ CPU TIME: 201646.741900 s ] <<<<< .. * Number of selectors 89893 * Number of comb teeth 100 * pt2_n_tasks_max 9 * Number of tasks 102213 * Number of fragmented tasks 5161 * Number of threads for PT2 72 * Memory (Gb) 2.185261108390987 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3172511277 0.234E-02 0.7937698246 0.0260918188 543.8168 7 -154.3172648458 0.976E-03 0.7970025763 0.0259950179 588.6377 8 -154.3169704457 0.924E-03 0.7953379750 0.0259486740 633.7957 9 -154.3168341177 0.827E-03 0.7949049960 0.0259058339 685.2488 11 -154.3167323714 0.700E-03 0.7942142251 0.0258870423 688.9017 12 -154.3168815671 0.677E-03 0.7945605042 0.0259289111 743.4288 13 -154.3169209649 0.652E-03 0.7947660509 0.0259407419 783.3317 14 -154.3170310003 0.593E-03 0.7955574384 0.0259563753 808.5977 15 -154.3169288661 0.561E-03 0.7951696968 0.0259318991 841.6360 17 -154.3167617479 0.464E-03 0.7942022797 0.0258930112 876.2637 18 -154.3167269216 0.419E-03 0.7939595225 0.0258866168 947.9492 19 -154.3166808136 0.398E-03 0.7936634885 0.0258798631 965.1054 22 -154.3166600785 0.358E-03 0.7938062607 0.0258686611 984.2497 23 -154.3165831293 0.350E-03 0.7934787497 0.0258532268 1032.1799 24 -154.3166682568 0.329E-03 0.7941467814 0.0258663048 1047.4136 25 -154.3166730435 0.315E-03 0.7943882881 0.0258609502 1083.3727 27 -154.3165751633 0.310E-03 0.7936041508 0.0258528227 1120.4477 28 -154.3166257468 0.316E-03 0.7937465227 0.0258678186 1135.8078 29 -154.3166920510 0.312E-03 0.7942821290 0.0258747385 1154.6222 30 -154.3167740592 0.296E-03 0.7950618277 0.0258795684 1326.5108 35 -154.3168272532 0.248E-03 0.7951214217 0.0258976809 1334.2246 36 -154.3168304102 0.241E-03 0.7951169954 0.0258986092 1380.0572 39 -154.3169137048 0.225E-03 0.7957242188 0.0259078930 1396.5679 40 -154.3168793298 0.222E-03 0.7954895799 0.0259021254 1399.2694 ========== ================= =========== =============== =============== ================= n_d = 90108 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 26.704113 GB ] [ VIRT MEM : 32.744114 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4363.299597 s ] [ CPU TIME: 304709.979309 s ] <<<<< .. * Number of generators 89893 .. >>>>> [ RES MEM : 26.704113 GB ] [ VIRT MEM : 32.744114 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4363.300091 s ] [ CPU TIME: 304710.015443 s ] <<<<< .. * Number of selectors 89893 * 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 0.8010140436098057 Summary at N_det = 90108 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.17904490 # PT2 -0.13783443 0.00022168 # rPT2 -0.13435437 0.00021608 # # E+PT2 -154.31687933 0.00022168 # E+rPT2 -154.31339927 0.00021608 # ============ ============================= N_det = 90108 N_states = 1 N_sop = 17549 * State 1 < S^2 > = 5.490405157558616E-012 E = -154.179044899436 Variance = 0.795489579919710 PT norm = 0.160941372539763 PT2 = -0.137834430385807 rPT2 = -0.134354366731367 E+PT2 = -154.316879329822 +/- 2.216812945258876E-004 E+rPT2 = -154.313399266167 +/- 2.160842531060534E-004 ----- Energy components ================= State 1 --------- Vnn = 98.8683461607372 Ven = -555.648142727109 Vee = 148.644034336025 Vecp = 0.000000000000000E+000 T = 153.956717330911 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1588 -154.31418060 -0.1919 -154.31640781 -0.2332 -154.31944217 -0.2831 -154.32086594 -0.3367 -154.32241826 -0.3891 -154.32458327 -0.4388 -154.32600939 =========== =================== * Number of unique beta determinants 31293 * Number of unique alpha determinants 31293 .. >>>>> [ RES MEM : 26.757454 GB ] [ VIRT MEM : 32.804562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4368.297687 s ] [ CPU TIME: 305065.206281 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 180222 * Number of threads for diagonalization 72 * Memory(Gb) 0.3819422051310539 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1790450027 0.000000 0.372E-02 2 -154.1958363002 0.000000 0.201E-03 3 -154.1963215681 0.000000 0.430E-04 4 -154.1963898656 0.000000 0.744E-05 5 -154.1964051902 0.000000 0.110E-05 6 -154.1964075005 0.000000 0.960E-07 7 -154.1964077479 0.000000 0.136E-07 8 -154.1964077823 0.000000 0.194E-08 9 -154.1964077880 0.000000 0.299E-09 10 -154.1964077889 0.000000 0.409E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 26.928764 GB ] [ VIRT MEM : 33.010159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4413.158213 s ] [ CPU TIME: 308272.029237 s ] <<<<< .. .. >>>>> [ RES MEM : 26.840191 GB ] [ VIRT MEM : 32.889057 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4413.173125 s ] [ CPU TIME: 308273.101249 s ] <<<<< .. * Energy of state 1 -154.1964077889153 * S^2 of state 1 0.3101769530111873E-11 * Saved determinants 180222 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 26.765911 GB ] [ VIRT MEM : 32.811195 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4417.380497 s ] [ CPU TIME: 308370.456163 s ] <<<<< .. * Number of generators 179420 .. >>>>> [ RES MEM : 26.765911 GB ] [ VIRT MEM : 32.811195 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4417.381227 s ] [ CPU TIME: 308370.509070 s ] <<<<< .. * Number of selectors 179420 * Number of comb teeth 100 * pt2_n_tasks_max 18 * PT2 Energy denominator -154.1964077889153 .. >>>>> [ RES MEM : 26.794075 GB ] [ VIRT MEM : 32.840797 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4417.522012 s ] [ CPU TIME: 308380.619647 s ] <<<<< .. * Number of generators 179420 .. >>>>> [ RES MEM : 26.794075 GB ] [ VIRT MEM : 32.840797 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4417.522806 s ] [ CPU TIME: 308380.677432 s ] <<<<< .. * Number of selectors 179420 * Number of comb teeth 100 * pt2_n_tasks_max 18 * Number of tasks 201588 * Number of fragmented tasks 5812 * Number of threads for PT2 72 * Memory (Gb) 4.329787907749415 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3158322807 0.634E-03 0.7112639399 0.0217643835 574.1596 4 -154.3157369472 0.465E-03 0.7086306796 0.0217912111 712.5564 5 -154.3153758438 0.475E-03 0.7045346564 0.0217934025 776.8465 6 -154.3153081268 0.384E-03 0.7042864586 0.0217646207 947.3886 8 -154.3158331501 0.473E-03 0.7057413632 0.0218936911 966.3735 9 -154.3157942848 0.435E-03 0.7056378816 0.0218820978 1080.4985 12 -154.3159527722 0.405E-03 0.7061835633 0.0219243529 1208.7416 14 -154.3158712069 0.316E-03 0.7055254872 0.0219084507 1212.5194 15 -154.3161429207 0.397E-03 0.7066716099 0.0219674698 1247.3468 17 -154.3160204908 0.363E-03 0.7058729364 0.0219481794 1306.4845 18 -154.3159999532 0.363E-03 0.7058605060 0.0219373947 1338.8895 19 -154.3159733281 0.344E-03 0.7064076991 0.0219143029 1360.8594 20 -154.3159614830 0.328E-03 0.7062642645 0.0219156566 1505.9505 22 -154.3158046927 0.296E-03 0.7051260953 0.0218964846 1512.0865 24 -154.3158474606 0.272E-03 0.7061980628 0.0218805244 1529.6605 25 -154.3157780165 0.270E-03 0.7058223209 0.0218665443 1542.5117 26 -154.3157920275 0.248E-03 0.7061952347 0.0218583525 1564.0615 27 -154.3159291609 0.276E-03 0.7067884364 0.0218871703 1686.6196 28 -154.3159999697 0.275E-03 0.7073686825 0.0218943939 1691.2614 29 -154.3160401364 0.266E-03 0.7077188659 0.0218995511 1740.1033 30 -154.3161691649 0.288E-03 0.7084146196 0.0219241531 1789.3676 31 -154.3162228161 0.275E-03 0.7087129980 0.0219361304 1894.4060 34 -154.3162116923 0.242E-03 0.7089194054 0.0219231679 1981.6167 36 -154.3162053887 0.236E-03 0.7088089174 0.0219240798 2101.8995 42 -154.3164628559 0.256E-03 0.7099099974 0.0219790572 2125.9614 43 -154.3165423854 0.263E-03 0.7102545355 0.0219978636 2228.4610 ========== ================= =========== =============== =============== ================= n_d = 180222 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 28.551846 GB ] [ VIRT MEM : 34.077057 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6648.083545 s ] [ CPU TIME: 468413.465392 s ] <<<<< .. * Number of generators 179420 .. >>>>> [ RES MEM : 28.551846 GB ] [ VIRT MEM : 34.077057 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6648.084269 s ] [ CPU TIME: 468413.516344 s ] <<<<< .. * Number of selectors 179420 * Number of comb teeth 100 * pt2_n_tasks_max 18 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8260511022026916 Summary at N_det = 180222 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.19640779 # PT2 -0.12013183 0.00026305 # rPT2 -0.11754591 0.00025739 # # E+PT2 -154.31653962 0.00026305 # E+rPT2 -154.31395370 0.00025739 # ============ ============================= N_det = 180222 N_states = 1 N_sop = 31375 * State 1 < S^2 > = 3.101769530111873E-012 E = -154.196407788915 Variance = 0.710165679793370 PT norm = 0.148321612924051 PT2 = -0.120131834616952 rPT2 = -0.117545906847310 E+PT2 = -154.316539623532 +/- 2.630516360654113E-004 E+rPT2 = -154.313953695763 +/- 2.573892524622626E-004 ----- Energy components ================= State 1 --------- Vnn = 98.8683461607372 Ven = -555.671276384693 Vee = 148.621361081331 Vecp = 0.000000000000000E+000 T = 153.985161353710 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1344 -154.31783097 -0.1588 -154.31573947 -0.1919 -154.31651226 -0.2332 -154.31867231 -0.2831 -154.31998635 -0.3367 -154.32141239 -0.3891 -154.32332930 =========== =================== * Number of unique beta determinants 56976 * Number of unique alpha determinants 56976 .. >>>>> [ RES MEM : 28.617813 GB ] [ VIRT MEM : 34.212650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6662.184809 s ] [ CPU TIME: 469418.034387 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 360464 * Number of threads for diagonalization 72 * Memory(Gb) 0.7381836213171482 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1964079160 0.000000 0.277E-02 2 -154.2088146504 0.000000 0.196E-03 3 -154.2091852039 0.000000 0.528E-04 4 -154.2092582906 0.000000 0.566E-05 5 -154.2092741814 0.000000 0.884E-06 6 -154.2092766420 0.000000 0.141E-06 7 -154.2092770192 0.000000 0.216E-07 8 -154.2092770752 0.000000 0.305E-08 9 -154.2092770847 0.000000 0.490E-09 10 -154.2092770864 0.000000 0.747E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 28.997452 GB ] [ VIRT MEM : 34.656746 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6796.012294 s ] [ CPU TIME: 478885.999002 s ] <<<<< .. .. >>>>> [ RES MEM : 28.659145 GB ] [ VIRT MEM : 34.252438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6796.075665 s ] [ CPU TIME: 478890.550669 s ] <<<<< .. * Energy of state 1 -154.2092770863529 * S^2 of state 1 0.4832158108494071E-11 * Saved determinants 360464 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 28.580223 GB ] [ VIRT MEM : 34.155178 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6804.398247 s ] [ CPU TIME: 479047.395936 s ] <<<<< .. * Number of generators 358072 .. >>>>> [ RES MEM : 28.580223 GB ] [ VIRT MEM : 34.155178 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6804.399356 s ] [ CPU TIME: 479047.476063 s ] <<<<< .. * Number of selectors 358072 * Number of comb teeth 100 * pt2_n_tasks_max 36 * PT2 Energy denominator -154.2092770863529 .. >>>>> [ RES MEM : 28.728550 GB ] [ VIRT MEM : 34.305183 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6804.770351 s ] [ CPU TIME: 479073.759531 s ] <<<<< .. * Number of generators 358072 .. >>>>> [ RES MEM : 28.728550 GB ] [ VIRT MEM : 34.305183 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6804.771394 s ] [ CPU TIME: 479073.835339 s ] <<<<< .. * Number of selectors 358072 * Number of comb teeth 100 * pt2_n_tasks_max 36 * Number of tasks 399907 * Number of fragmented tasks 6321 * Number of threads for PT2 72 * Memory (Gb) 8.619163362085819 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3157710952 0.117E-02 0.6450936351 0.0190306414 1019.8883 4 -154.3163024949 0.992E-03 0.6470008481 0.0191508171 1090.7964 5 -154.3159527424 0.860E-03 0.6452910617 0.0190645798 1280.7373 6 -154.3165302944 0.969E-03 0.6486989065 0.0191803178 1485.1062 9 -154.3163253061 0.727E-03 0.6482322529 0.0191233161 1615.7373 10 -154.3162995574 0.665E-03 0.6487536469 0.0190948252 1623.2383 12 -154.3161644284 0.579E-03 0.6478069959 0.0190761859 1661.8403 13 -154.3161367392 0.531E-03 0.6466853069 0.0190977963 1665.9822 14 -154.3161087438 0.512E-03 0.6462076825 0.0191009012 1817.0153 15 -154.3160306471 0.503E-03 0.6458327921 0.0190805705 1851.5513 17 -154.3158543607 0.479E-03 0.6452770586 0.0190326516 1928.1613 18 -154.3157476583 0.464E-03 0.6444819649 0.0190161558 1992.0354 19 -154.3157410866 0.453E-03 0.6446210100 0.0190077749 2363.9283 26 -154.3161188051 0.443E-03 0.6467350828 0.0190755013 2394.5983 27 -154.3162305728 0.446E-03 0.6473496933 0.0190945795 2412.6483 28 -154.3162436895 0.430E-03 0.6470850338 0.0191063405 2495.8655 29 -154.3162999089 0.406E-03 0.6475645020 0.0191114571 2504.9103 30 -154.3162426164 0.397E-03 0.6472882771 0.0190976854 2629.5443 31 -154.3163237914 0.379E-03 0.6479104430 0.0191103991 2631.1834 32 -154.3163802038 0.371E-03 0.6479864513 0.0191286188 2803.0343 33 -154.3163408049 0.362E-03 0.6477671460 0.0191220354 2960.8906 39 -154.3162552373 0.314E-03 0.6471293286 0.0191080789 2982.6903 40 -154.3162710709 0.302E-03 0.6473478217 0.0191075763 3041.1293 41 -154.3163189338 0.302E-03 0.6478028602 0.0191122224 3073.9274 42 -154.3162896097 0.296E-03 0.6476659526 0.0191057584 3124.0573 43 -154.3163366479 0.293E-03 0.6479548427 0.0191130333 3222.0643 45 -154.3163888408 0.284E-03 0.6483056968 0.0191216216 3358.8363 47 -154.3164118619 0.288E-03 0.6486028628 0.0191235724 3411.4633 50 -154.3164244141 0.277E-03 0.6488940007 0.0191194519 3416.9243 51 -154.3164732436 0.268E-03 0.6490720294 0.0191321260 3464.5085 52 -154.3165161882 0.267E-03 0.6492271950 0.0191430833 3515.6073 53 -154.3164733495 0.256E-03 0.6491306042 0.0191309300 3591.1815 58 -154.3165089555 0.238E-03 0.6492939344 0.0191398852 3646.1339 60 -154.3165877055 0.234E-03 0.6497408621 0.0191551103 3769.3683 63 -154.3165758545 0.233E-03 0.6496339725 0.0191545361 3788.8045 65 -154.3166635820 0.237E-03 0.6501965176 0.0191691210 3860.4934 70 -154.3166875688 0.229E-03 0.6503776157 0.0191710782 3888.7174 73 -154.3166870594 0.221E-03 0.6503624595 0.0191704588 3967.9607 74 -154.3166663450 0.219E-03 0.6502062119 0.0191673669 3984.5795 75 -154.3166763161 0.217E-03 0.6502515676 0.0191691422 4030.7394 76 -154.3166757691 0.214E-03 0.6502672126 0.0191681178 4054.6160 77 -154.3167567771 0.226E-03 0.6507791339 0.0191821327 4056.2434 78 -154.3168188146 0.224E-03 0.6512249764 0.0191906114 4097.2458 82 -154.3168070114 0.214E-03 0.6510373325 0.0191907148 4218.6697 ========== ================= =========== =============== =============== ================= n_d = 360464 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 34.147835 GB ] [ VIRT MEM : 38.636845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11025.230395 s ] [ CPU TIME: 781850.608550 s ] <<<<< .. * Number of generators 358072 .. >>>>> [ RES MEM : 34.148087 GB ] [ VIRT MEM : 38.636845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11025.231521 s ] [ CPU TIME: 781850.688940 s ] <<<<< .. * Number of selectors 358072 * Number of comb teeth 100 * pt2_n_tasks_max 36 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8441053192701947 Summary at N_det = 360464 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.20927709 # PT2 -0.10749265 0.00021434 # rPT2 -0.10546936 0.00021030 # # E+PT2 -154.31676973 0.00021434 # E+rPT2 -154.31474645 0.00021030 # ============ ============================= N_det = 360464 N_states = 1 N_sop = 53720 * State 1 < S^2 > = 4.832158108494071E-012 E = -154.209277086353 Variance = 0.650834653187866 PT norm = 0.138504913415399 PT2 = -0.107492645084969 rPT2 = -0.105469361870192 E+PT2 = -154.316769731438 +/- 2.143363066425020E-004 E+rPT2 = -154.314746448223 +/- 2.103019557229187E-004 ----- Energy components ================= State 1 --------- Vnn = 98.8683461607372 Ven = -555.675203417069 Vee = 148.593258746422 Vecp = 0.000000000000000E+000 T = 154.004321423557 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1175 -154.32166988 -0.1344 -154.31948653 -0.1588 -154.31725330 -0.1919 -154.31721353 -0.2332 -154.31867567 -0.2831 -154.31973776 -0.3367 -154.32096797 =========== =================== * Number of unique beta determinants 100715 * Number of unique alpha determinants 100715 .. >>>>> [ RES MEM : 34.353321 GB ] [ VIRT MEM : 39.029224 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11063.831373 s ] [ CPU TIME: 784575.224353 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 720989 * Number of threads for diagonalization 72 * Memory(Gb) 1.415915161371231 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.2092771165 0.000000 0.228E-02 2 -154.2194598686 0.000000 0.186E-03 3 -154.2197590946 0.000000 0.443E-04 4 -154.2198236167 0.000000 0.413E-05 5 -154.2198366487 0.000000 0.872E-06 6 -154.2198390095 0.000000 0.160E-06 7 -154.2198394209 0.000000 0.217E-07 8 -154.2198394882 0.000000 0.419E-08 9 -154.2198395013 0.000000 0.827E-09 10 -154.2198395039 0.000000 0.146E-09 11 -154.2198395044 0.000000 0.282E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 34.980206 GB ] [ VIRT MEM : 39.750282 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11483.210359 s ] [ CPU TIME: 813937.795005 s ] <<<<< .. .. >>>>> [ RES MEM : 34.271297 GB ] [ VIRT MEM : 38.943142 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11483.301739 s ] [ CPU TIME: 813943.979791 s ] <<<<< .. * Energy of state 1 -154.2198395043570 * S^2 of state 1 0.7922920881829861E-12 * Saved determinants 720989 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 34.145779 GB ] [ VIRT MEM : 38.811283 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11499.375621 s ] [ CPU TIME: 814212.839986 s ] <<<<< .. * Number of generators 714919 .. >>>>> [ RES MEM : 34.145779 GB ] [ VIRT MEM : 38.811283 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11499.377498 s ] [ CPU TIME: 814212.973453 s ] <<<<< .. * Number of selectors 714919 * Number of comb teeth 100 * pt2_n_tasks_max 72 * PT2 Energy denominator -154.2198395043570 .. >>>>> [ RES MEM : 34.440147 GB ] [ VIRT MEM : 39.108143 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11499.978873 s ] [ CPU TIME: 814253.986745 s ] <<<<< .. * Number of generators 714919 .. >>>>> [ RES MEM : 34.440147 GB ] [ VIRT MEM : 39.108143 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11499.980759 s ] [ CPU TIME: 814254.120980 s ] <<<<< .. * Number of selectors 714919 * Number of comb teeth 100 * pt2_n_tasks_max 72 * Number of tasks 783367 * Number of fragmented tasks 6688 * Number of threads for PT2 72 * Memory (Gb) 17.19887635532767 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3161719234 0.177E-02 0.5953608495 0.0167962345 1578.3384 4 -154.3166252425 0.131E-02 0.5993390082 0.0168568815 1637.0314 5 -154.3160336074 0.117E-02 0.5953767699 0.0167610409 1885.0544 6 -154.3161814685 0.971E-03 0.5953900246 0.0168190306 1967.6491 7 -154.3159163817 0.845E-03 0.5928759032 0.0167930437 2242.5231 8 -154.3160927746 0.699E-03 0.5943443098 0.0168098750 2426.7934 11 -154.3154250525 0.633E-03 0.5902979179 0.0166879125 2551.2494 13 -154.3158685030 0.583E-03 0.5926900626 0.0167705837 2653.2163 14 -154.3160034771 0.574E-03 0.5941844349 0.0167716397 2785.8201 15 -154.3159459401 0.536E-03 0.5940426128 0.0167558233 2877.3134 17 -154.3161221657 0.572E-03 0.5959202034 0.0167593513 2984.1997 19 -154.3161156893 0.493E-03 0.5961001168 0.0167510934 3197.6934 20 -154.3162818367 0.497E-03 0.5967005039 0.0167903924 3338.6804 24 -154.3161660938 0.417E-03 0.5959063934 0.0167722461 3452.2942 25 -154.3162097271 0.402E-03 0.5962171944 0.0167810302 3481.0544 26 -154.3161335444 0.401E-03 0.5959442073 0.0167637276 3747.9476 28 -154.3161651373 0.376E-03 0.5961421816 0.0167690143 3929.2426 29 -154.3163230098 0.372E-03 0.5967696641 0.0168042254 3966.3144 30 -154.3164770473 0.392E-03 0.5976848399 0.0168323977 4185.1165 32 -154.3164870355 0.374E-03 0.5979540312 0.0168283364 4214.6871 33 -154.3165366400 0.366E-03 0.5981414479 0.0168392406 4283.7597 34 -154.3165912837 0.355E-03 0.5986177133 0.0168443081 4296.7524 35 -154.3167095919 0.365E-03 0.5991572194 0.0168694100 4373.1604 37 -154.3168380855 0.340E-03 0.6000486102 0.0168893637 4531.6625 40 -154.3168650402 0.315E-03 0.6000638847 0.0168970199 4601.2674 41 -154.3168941891 0.304E-03 0.6002516621 0.0169048214 4745.8537 42 -154.3169230008 0.297E-03 0.6005163757 0.0169065593 4885.3494 43 -154.3168497150 0.299E-03 0.6000628907 0.0168947480 4914.8556 44 -154.3168684508 0.290E-03 0.6002815156 0.0168960388 5164.5683 49 -154.3170164198 0.264E-03 0.6011141565 0.0169236869 5269.7304 53 -154.3169861995 0.249E-03 0.6008922213 0.0169196280 5377.4996 56 -154.3169713333 0.256E-03 0.6005598693 0.0169237290 5468.5434 59 -154.3169930524 0.252E-03 0.6008601511 0.0169245637 5555.2204 60 -154.3169514850 0.246E-03 0.6006246429 0.0169163233 5631.3573 65 -154.3169474068 0.253E-03 0.6005221867 0.0169168620 5757.7434 69 -154.3169231161 0.249E-03 0.6005293287 0.0169081311 5789.7986 70 -154.3169332719 0.245E-03 0.6005387497 0.0169110994 5982.5166 73 -154.3169742675 0.241E-03 0.6006960473 0.0169197007 6079.9244 78 -154.3170166459 0.232E-03 0.6008285966 0.0169287551 6092.6644 80 -154.3170270260 0.226E-03 0.6009187106 0.0169294536 6132.0192 81 -154.3170372618 0.223E-03 0.6009233500 0.0169329585 6211.8344 82 -154.3170542191 0.221E-03 0.6009935932 0.0169370361 6228.1225 84 -154.3170154753 0.222E-03 0.6006699274 0.0169328275 6289.0287 85 -154.3170301315 0.220E-03 0.6008619844 0.0169332342 6349.6984 86 -154.3170173309 0.218E-03 0.6007928361 0.0169307860 6415.7146 90 -154.3171202626 0.215E-03 0.6012884846 0.0169523050 6424.6473 91 -154.3170780398 0.209E-03 0.6009835252 0.0169468359 6617.8235 94 -154.3170460367 0.211E-03 0.6009219147 0.0169381212 6831.6957 103 -154.3171156639 0.204E-03 0.6013637767 0.0169499190 6848.9164 104 -154.3170863741 0.204E-03 0.6012716985 0.0169426435 6866.1093 105 -154.3170760642 0.203E-03 0.6012305296 0.0169400226 7189.2237 113 -154.3170641145 0.196E-03 0.6009505124 0.0169420984 7211.2094 117 -154.3170325380 0.191E-03 0.6006290267 0.0169392161 7323.6803 118 -154.3170346014 0.190E-03 0.6005895573 0.0169410314 7326.6132 120 -154.3171371283 0.210E-03 0.6011947253 0.0169594836 7343.1415 122 -154.3170998406 0.204E-03 0.6009224645 0.0169543339 7415.8191 124 -154.3171018001 0.201E-03 0.6008936188 0.0169552975 7540.1316 ========== ================= =========== =============== =============== ================= n_d = 720989 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 40.476269 GB ] [ VIRT MEM : 45.002560 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19043.411660 s ] [ CPU TIME: 1355261.281583 s ] <<<<< .. * Number of generators 714919 .. >>>>> [ RES MEM : 40.476269 GB ] [ VIRT MEM : 45.002560 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19043.413570 s ] [ CPU TIME: 1355261.419432 s ] <<<<< .. * Number of selectors 714919 * Number of comb teeth 100 * pt2_n_tasks_max 72 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8587862849632359 Summary at N_det = 720989 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.21983950 # PT2 -0.09726230 0.00020079 # rPT2 -0.09564068 0.00019744 # # E+PT2 -154.31710180 0.00020079 # E+rPT2 -154.31548018 0.00019744 # ============ ============================= N_det = 720989 N_states = 1 N_sop = 89458 * State 1 < S^2 > = 7.922920881829861E-013 E = -154.219839504357 Variance = 0.600893618823410 PT norm = 0.130212508900652 PT2 = -9.726229579102774E-002 rPT2 = -9.564067961747851E-002 E+PT2 = -154.317101800148 +/- 2.007852590993311E-004 E+rPT2 = -154.315480183975 +/- 1.974376450941537E-004 ----- Energy components ================= State 1 --------- Vnn = 98.8683461607372 Ven = -555.673008734623 Vee = 148.566352861039 Vecp = 0.000000000000000E+000 T = 154.018470208490 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1055 -154.32262000 -0.1175 -154.32211260 -0.1344 -154.32046878 -0.1588 -154.31839801 -0.1919 -154.31794380 -0.2332 -154.31892052 -0.2831 -154.31975075 =========== =================== * Number of unique beta determinants 175851 * Number of unique alpha determinants 175851 .. >>>>> [ RES MEM : 40.004726 GB ] [ VIRT MEM : 44.863724 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19152.657423 s ] [ CPU TIME: 1362632.836528 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1441999 * Number of threads for diagonalization 72 * Memory(Gb) 2.715002715587616 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.2198395165 0.000000 0.200E-02 2 -154.2288262034 0.000000 0.194E-03 3 -154.2290794349 0.000000 0.350E-04 4 -154.2291358169 0.000000 0.321E-05 5 -154.2291466015 0.000000 0.897E-06 6 -154.2291489127 0.000000 0.161E-06 7 -154.2291493698 0.000000 0.249E-07 8 -154.2291494450 0.000000 0.492E-08 9 -154.2291494602 0.000000 0.979E-09 10 -154.2291494634 0.000000 0.195E-09 11 -154.2291494640 0.000000 0.396E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 41.562107 GB ] [ VIRT MEM : 46.611313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20340.674544 s ] [ CPU TIME: 1442111.510460 s ] <<<<< .. .. >>>>> [ RES MEM : 40.144032 GB ] [ VIRT MEM : 44.998508 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20340.861956 s ] [ CPU TIME: 1442118.375415 s ] <<<<< .. * Energy of state 1 -154.2291494639824 * S^2 of state 1 0.5228456878209511E-12 * Saved determinants 1441999 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 39.887604 GB ] [ VIRT MEM : 44.737743 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20372.534987 s ] [ CPU TIME: 1442603.498014 s ] <<<<< .. * Number of generators 1427087 .. >>>>> [ RES MEM : 39.887604 GB ] [ VIRT MEM : 44.737743 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20372.538400 s ] [ CPU TIME: 1442603.740214 s ] <<<<< .. * Number of selectors 1427087 * Number of comb teeth 100 * pt2_n_tasks_max 143 * PT2 Energy denominator -154.2291494639824 .. >>>>> [ RES MEM : 40.416756 GB ] [ VIRT MEM : 45.268871 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20373.805297 s ] [ CPU TIME: 1442671.921480 s ] <<<<< .. * Number of generators 1427087 .. >>>>> [ RES MEM : 40.416756 GB ] [ VIRT MEM : 45.268871 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20373.808688 s ] [ CPU TIME: 1442672.162268 s ] <<<<< .. * Number of selectors 1427087 * Number of comb teeth 100 * pt2_n_tasks_max 143 * Number of tasks 1545661 * Number of fragmented tasks 7145 * Number of threads for PT2 72 * Memory (Gb) 34.35727354321629 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3166164822 0.117E-02 0.5548961503 0.0148471967 2504.3768 4 -154.3155093995 0.143E-02 0.5475731027 0.0146652997 3002.1867 5 -154.3156137442 0.109E-02 0.5489431172 0.0146494762 3041.3029 6 -154.3171041989 0.181E-02 0.5575426509 0.0149169605 3384.7679 7 -154.3168970872 0.158E-02 0.5572732338 0.0148592047 3663.9680 9 -154.3169561453 0.125E-02 0.5575798738 0.0148605076 3708.3049 11 -154.3168735589 0.101E-02 0.5569240400 0.0148449103 3744.0878 12 -154.3169776828 0.913E-03 0.5571650190 0.0148762088 4228.9958 14 -154.3167934411 0.811E-03 0.5564644619 0.0148350709 4522.6108 15 -154.3170935218 0.814E-03 0.5580934640 0.0148871487 4608.2785 16 -154.3169533502 0.735E-03 0.5576538290 0.0148491975 4632.2006 19 -154.3168677676 0.610E-03 0.5576409749 0.0148217429 5124.5389 20 -154.3167283254 0.596E-03 0.5563245360 0.0148105301 5295.8008 21 -154.3169683540 0.618E-03 0.5579772645 0.0148442546 5450.8857 27 -154.3168205218 0.495E-03 0.5573461975 0.0148102801 5839.8907 28 -154.3167223253 0.487E-03 0.5566304073 0.0147964280 5930.2486 29 -154.3167519373 0.465E-03 0.5567660134 0.0148027399 6509.6537 30 -154.3167568289 0.449E-03 0.5567904593 0.0148057561 6542.8910 32 -154.3169049577 0.430E-03 0.5575489357 0.0148346992 6686.4940 34 -154.3167391804 0.423E-03 0.5566394682 0.0148049552 6993.6625 37 -154.3168035519 0.393E-03 0.5567585585 0.0148237842 7176.5455 41 -154.3167557034 0.387E-03 0.5562040493 0.0148239550 7424.8808 43 -154.3166531688 0.379E-03 0.5556362442 0.0148066856 7583.6346 44 -154.3167051809 0.367E-03 0.5559025953 0.0148176652 7731.4260 47 -154.3167483874 0.346E-03 0.5562062853 0.0148230748 8089.7677 50 -154.3168486749 0.341E-03 0.5567543063 0.0148415028 8100.1307 51 -154.3168676989 0.334E-03 0.5567973343 0.0148463680 8109.4746 52 -154.3170136787 0.359E-03 0.5574942574 0.0148765745 8432.9467 58 -154.3169626293 0.325E-03 0.5572239246 0.0148668022 8474.2257 59 -154.3168949422 0.327E-03 0.5568096478 0.0148557143 8697.1989 63 -154.3169811617 0.305E-03 0.5572792122 0.0148705718 8734.5519 65 -154.3170467787 0.294E-03 0.5577733069 0.0148794881 8793.7248 67 -154.3171532980 0.295E-03 0.5582684457 0.0149013099 9029.5050 71 -154.3170708489 0.285E-03 0.5577590238 0.0148861518 9110.1847 72 -154.3170633858 0.281E-03 0.5577991583 0.0148827934 9286.3619 75 -154.3171543478 0.278E-03 0.5584311809 0.0148962138 9352.5884 77 -154.3171521911 0.276E-03 0.5583255001 0.0148968113 9366.3777 78 -154.3171564488 0.272E-03 0.5583608433 0.0148968485 9752.5618 82 -154.3171444403 0.268E-03 0.5580309127 0.0149013403 9800.8727 85 -154.3172523167 0.267E-03 0.5586042261 0.0149215008 9816.3058 87 -154.3172560590 0.265E-03 0.5587053188 0.0149200542 9972.5460 88 -154.3172702922 0.265E-03 0.5587124644 0.0149244385 9993.7908 89 -154.3172594503 0.263E-03 0.5585829589 0.0149240944 10011.8437 90 -154.3172548470 0.260E-03 0.5584963817 0.0149251811 10013.8048 91 -154.3172608189 0.257E-03 0.5584977774 0.0149268263 10047.0107 92 -154.3172409894 0.255E-03 0.5584832264 0.0149212551 10409.3857 96 -154.3173390631 0.254E-03 0.5591811589 0.0149352763 10427.4317 97 -154.3173672669 0.249E-03 0.5592935690 0.0149416134 10526.9047 100 -154.3173504754 0.245E-03 0.5593502391 0.0149350467 10644.2289 104 -154.3172667804 0.241E-03 0.5588997362 0.0149184239 10709.8021 105 -154.3172319810 0.241E-03 0.5587027012 0.0149118595 10800.0117 107 -154.3172771489 0.239E-03 0.5589688638 0.0149194478 10811.8467 109 -154.3172632781 0.239E-03 0.5589507485 0.0149155137 10832.8492 111 -154.3172805997 0.237E-03 0.5589881506 0.0149202065 10886.5038 112 -154.3172880561 0.235E-03 0.5590675154 0.0149205236 10975.6827 113 -154.3172933879 0.233E-03 0.5591175203 0.0149209253 11190.8094 117 -154.3172922378 0.222E-03 0.5592100152 0.0149176902 11212.8578 118 -154.3173170945 0.221E-03 0.5593476220 0.0149222226 11305.8297 120 -154.3173207441 0.218E-03 0.5594396917 0.0149214536 11316.2457 123 -154.3173313652 0.214E-03 0.5594738930 0.0149229856 11751.1727 127 -154.3173537150 0.209E-03 0.5597041748 0.0149248093 11871.0228 131 -154.3173470933 0.201E-03 0.5595728901 0.0149265601 11975.6820 136 -154.3173488223 0.198E-03 0.5595608978 0.0149269571 12070.5577 137 -154.3173695344 0.197E-03 0.5596827877 0.0149303633 12131.8847 138 -154.3173788838 0.198E-03 0.5598127367 0.0149299207 12163.1877 141 -154.3173771715 0.195E-03 0.5597782033 0.0149303472 12250.1038 142 -154.3173707436 0.193E-03 0.5597290333 0.0149294682 12284.7427 143 -154.3173474927 0.194E-03 0.5595531998 0.0149262854 12335.9917 144 -154.3173112693 0.195E-03 0.5591249280 0.0149252816 12351.5530 145 -154.3173367499 0.195E-03 0.5593073630 0.0149289801 12618.0969 147 -154.3173468583 0.196E-03 0.5593768185 0.0149310813 12704.1286 150 -154.3173782005 0.193E-03 0.5595560356 0.0149367893 12822.7930 151 -154.3173954379 0.192E-03 0.5596103065 0.0149409784 12870.4587 154 -154.3173440888 0.185E-03 0.5593066189 0.0149316859 12893.3647 155 -154.3173448687 0.184E-03 0.5592697437 0.0149330716 13000.3868 156 -154.3173791969 0.186E-03 0.5594531681 0.0149395443 13131.2357 158 -154.3173964077 0.184E-03 0.5595675269 0.0149421519 13149.2604 159 -154.3173693134 0.185E-03 0.5593880111 0.0149377719 13268.4309 163 -154.3173892285 0.183E-03 0.5595084641 0.0149407458 13651.1937 173 -154.3173639274 0.176E-03 0.5593727395 0.0149357025 13681.1197 174 -154.3173765686 0.176E-03 0.5594115018 0.0149388348 13694.8557 176 -154.3173696788 0.175E-03 0.5594020543 0.0149371741 13850.3010 177 -154.3173964394 0.176E-03 0.5595721977 0.0149419192 13938.7390 ========== ================= =========== =============== =============== ================= n_d = 1441999 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 39.780918 GB ] [ VIRT MEM : 44.126671 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34319.545173 s ] [ CPU TIME: 2440293.441429 s ] <<<<< .. * Number of generators 1427087 .. >>>>> [ RES MEM : 39.780918 GB ] [ VIRT MEM : 44.126671 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34319.548681 s ] [ CPU TIME: 2440293.691523 s ] <<<<< .. * Number of selectors 1427087 * Number of comb teeth 100 * pt2_n_tasks_max 143 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8717281821630102 Summary at N_det = 1441999 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.22914946 # PT2 -0.08825507 0.00017002 # rPT2 -0.08695560 0.00016752 # # E+PT2 -154.31740453 0.00017002 # E+rPT2 -154.31610506 0.00016752 # ============ ============================= N_det = 1441999 N_states = 1 N_sop = 148600 * State 1 < S^2 > = 5.228456878209511E-013 E = -154.229149463982 Variance = 0.559570207799279 PT norm = 0.122245958764959 PT2 = -8.825506624611319E-002 rPT2 = -8.695559535661944E-002 E+PT2 = -154.317404530229 +/- 1.700226448929921E-004 E+rPT2 = -154.316105059339 +/- 1.675192251235586E-004 ----- Energy components ================= State 1 --------- Vnn = 98.8683461607372 Ven = -555.675307907562 Vee = 148.544839411130 Vecp = 0.000000000000000E+000 T = 154.032972871713 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0956 -154.32236135 -0.1055 -154.32249301 -0.1175 -154.32223194 -0.1344 -154.32101960 -0.1588 -154.31921007 -0.1919 -154.31856394 -0.2332 -154.31920989 =========== =================== * Number of unique beta determinants 304853 * Number of unique alpha determinants 304853 .. >>>>> [ RES MEM : 39.949608 GB ] [ VIRT MEM : 45.080444 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34635.641575 s ] [ CPU TIME: 2461534.391236 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2884028 * Number of threads for diagonalization 72 * Memory(Gb) 5.216124527156353 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.2291494949 0.000000 0.177E-02 2 -154.2373341458 0.000000 0.178E-03 3 -154.2375499208 0.000000 0.270E-04 4 -154.2375965578 0.000000 0.235E-05 5 -154.2376044580 0.000000 0.742E-06 6 -154.2376062972 0.000000 0.139E-06 7 -154.2376067219 0.000000 0.231E-07 8 -154.2376067958 0.000000 0.487E-08 9 -154.2376068112 0.000000 0.111E-08 10 -154.2376068148 0.000000 0.273E-09 11 -154.2376068157 0.000000 0.654E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 43.423737 GB ] [ VIRT MEM : 48.943020 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38075.163038 s ] [ CPU TIME: 2692280.356283 s ] <<<<< .. .. >>>>> [ RES MEM : 40.587353 GB ] [ VIRT MEM : 45.718887 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38075.557589 s ] [ CPU TIME: 2692287.276708 s ] <<<<< .. * Energy of state 1 -154.2376068156532 * S^2 of state 1 0.1169125697354262E-11 * Saved determinants 2884028 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 39.622543 GB ] [ VIRT MEM : 44.213684 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38137.445662 s ] [ CPU TIME: 2693165.865167 s ] <<<<< .. * Number of generators 2849704 .. >>>>> [ RES MEM : 39.622543 GB ] [ VIRT MEM : 44.213684 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38137.452200 s ] [ CPU TIME: 2693166.328160 s ] <<<<< .. * Number of selectors 2849704 * Number of comb teeth 100 * pt2_n_tasks_max 285 * PT2 Energy denominator -154.2376068156532 .. >>>>> [ RES MEM : 40.635975 GB ] [ VIRT MEM : 45.231281 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38140.178495 s ] [ CPU TIME: 2693287.052422 s ] <<<<< .. * Number of generators 2849704 .. >>>>> [ RES MEM : 40.635975 GB ] [ VIRT MEM : 45.231281 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38140.184954 s ] [ CPU TIME: 2693287.510446 s ] <<<<< .. * Number of selectors 2849704 * Number of comb teeth 100 * pt2_n_tasks_max 285 * Number of tasks 3057216 * Number of fragmented tasks 7414 * Number of threads for PT2 72 * Memory (Gb) 68.67423526972533 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3152608033 0.793E-03 0.5026497676 0.0128445437 4399.9385 4 -154.3167227125 0.171E-02 0.5121390942 0.0130661172 4485.5005 5 -154.3164562639 0.133E-02 0.5109941385 0.0130177640 5882.8175 8 -154.3169231353 0.898E-03 0.5128270921 0.0131297573 5951.5845 9 -154.3172740127 0.868E-03 0.5157431495 0.0131698864 6229.3579 12 -154.3171477793 0.701E-03 0.5156406719 0.0131291530 6418.6244 13 -154.3171675997 0.644E-03 0.5161912484 0.0131246741 6534.5624 14 -154.3171219416 0.593E-03 0.5154156922 0.0131315080 7252.3293 17 -154.3173457084 0.554E-03 0.5164486726 0.0131807623 7379.3544 18 -154.3171981888 0.543E-03 0.5153941203 0.0131606221 7517.6805 19 -154.3173093210 0.525E-03 0.5159929324 0.0131832970 9521.0904 27 -154.3178869733 0.464E-03 0.5190218820 0.0132968907 10565.6515 32 -154.3178641004 0.410E-03 0.5187362843 0.0132992497 11974.5204 43 -154.3181068783 0.387E-03 0.5209711707 0.0133213653 12960.5096 55 -154.3179859792 0.362E-03 0.5205749617 0.0132940133 13020.0398 56 -154.3178898272 0.369E-03 0.5200052679 0.0132781879 13133.8496 58 -154.3179371024 0.361E-03 0.5201709629 0.0132896937 13153.5794 59 -154.3179829064 0.358E-03 0.5205238324 0.0132952579 13325.5797 61 -154.3181061082 0.365E-03 0.5213336852 0.0133149374 13359.0919 63 -154.3181956551 0.369E-03 0.5219187500 0.0133290176 13690.4255 68 -154.3181350131 0.364E-03 0.5218729727 0.0133126222 13795.2214 69 -154.3181912245 0.363E-03 0.5222360358 0.0133211577 13983.4258 70 -154.3182037981 0.358E-03 0.5223099784 0.0133241593 14160.1664 71 -154.3181953566 0.353E-03 0.5223516484 0.0133203657 14189.1987 74 -154.3182710088 0.343E-03 0.5228922310 0.0133301291 14244.6566 75 -154.3182266789 0.341E-03 0.5226702644 0.0133216786 14444.3894 76 -154.3181787949 0.340E-03 0.5223888512 0.0133138144 14490.6054 77 -154.3181249868 0.337E-03 0.5219495729 0.0133069182 14641.1225 78 -154.3181296177 0.332E-03 0.5219985481 0.0133071891 14700.9333 80 -154.3181560159 0.325E-03 0.5220811684 0.0133132238 15205.4744 84 -154.3181433522 0.323E-03 0.5219191326 0.0133113335 15340.4216 87 -154.3181671002 0.312E-03 0.5220446753 0.0133155246 16207.4479 89 -154.3181807116 0.303E-03 0.5221290145 0.0133179994 16372.3476 96 -154.3181480020 0.286E-03 0.5220452280 0.0133100003 16407.6463 98 -154.3182046976 0.285E-03 0.5223722155 0.0133200827 16492.3916 104 -154.3181802749 0.275E-03 0.5223014221 0.0133141488 16665.9899 105 -154.3182058873 0.274E-03 0.5223909201 0.0133202086 16671.6955 106 -154.3182584484 0.276E-03 0.5226743982 0.0133300406 16792.6884 107 -154.3182220188 0.276E-03 0.5224885198 0.0133230592 16814.9226 108 -154.3182532236 0.275E-03 0.5226114720 0.0133302742 16830.7407 109 -154.3182636435 0.273E-03 0.5225942186 0.0133335702 17009.2124 110 -154.3182507871 0.270E-03 0.5226062700 0.0133293088 17037.2714 111 -154.3182272457 0.269E-03 0.5225259873 0.0133240694 17148.5894 112 -154.3182600699 0.268E-03 0.5227292883 0.0133297319 17322.3306 113 -154.3182329662 0.267E-03 0.5225039333 0.0133263355 17358.4894 115 -154.3182244815 0.261E-03 0.5225631456 0.0133223188 17414.5616 116 -154.3182008109 0.260E-03 0.5224451817 0.0133177475 17630.0525 120 -154.3181724637 0.253E-03 0.5223148094 0.0133125503 17788.3174 123 -154.3182600980 0.253E-03 0.5227986115 0.0133285245 17852.5991 124 -154.3182627616 0.251E-03 0.5227607241 0.0133308174 18056.9025 125 -154.3182496132 0.249E-03 0.5226627156 0.0133287113 18088.6335 126 -154.3182379133 0.247E-03 0.5226101670 0.0133262063 18252.2586 127 -154.3182608801 0.246E-03 0.5227726195 0.0133293933 18319.4853 128 -154.3182751532 0.245E-03 0.5228697186 0.0133320607 18439.3526 129 -154.3183006662 0.244E-03 0.5230163137 0.0133366351 18689.4713 136 -154.3183289365 0.234E-03 0.5231105641 0.0133419432 18863.8466 137 -154.3183236716 0.233E-03 0.5231480170 0.0133398606 18915.3025 139 -154.3183377251 0.230E-03 0.5231882629 0.0133432706 19049.3344 141 -154.3183560950 0.227E-03 0.5232231235 0.0133490314 19104.1580 142 -154.3183878856 0.228E-03 0.5233756423 0.0133555460 19287.7434 143 -154.3183986467 0.227E-03 0.5234395185 0.0133577927 19323.9914 144 -154.3184333522 0.228E-03 0.5236592216 0.0133634652 19520.4135 148 -154.3183516179 0.226E-03 0.5232473473 0.0133480214 19578.8384 149 -154.3183463050 0.224E-03 0.5232660081 0.0133461651 19620.9144 150 -154.3183515711 0.223E-03 0.5232786339 0.0133474046 19656.2785 152 -154.3183960316 0.224E-03 0.5235434714 0.0133548538 19772.8974 154 -154.3183744863 0.219E-03 0.5234674628 0.0133498882 20004.3224 155 -154.3183548416 0.219E-03 0.5233539290 0.0133463126 20202.5424 157 -154.3183558970 0.217E-03 0.5233517503 0.0133464528 20500.6454 160 -154.3183483967 0.213E-03 0.5233243210 0.0133445861 20862.3848 169 -154.3183515449 0.206E-03 0.5231600843 0.0133498474 20864.5154 170 -154.3183414758 0.205E-03 0.5230980270 0.0133481033 20891.0605 171 -154.3183416713 0.204E-03 0.5230823790 0.0133483483 20964.5019 172 -154.3183248500 0.204E-03 0.5229042808 0.0133472065 21067.9437 174 -154.3183210798 0.202E-03 0.5228572050 0.0133467609 21082.0544 175 -154.3183130797 0.201E-03 0.5228260572 0.0133449319 21382.2648 179 -154.3182808093 0.197E-03 0.5226189523 0.0133396733 21480.2364 181 -154.3183055629 0.196E-03 0.5227769666 0.0133434672 22682.4054 207 -154.3183627791 0.184E-03 0.5231674967 0.0133527602 22689.5624 209 -154.3183386101 0.183E-03 0.5230204754 0.0133487991 22987.8034 213 -154.3183976665 0.186E-03 0.5233336427 0.0133596609 23100.1286 216 -154.3184293729 0.187E-03 0.5234830113 0.0133660457 23116.6475 217 -154.3184273614 0.186E-03 0.5234881108 0.0133652788 23190.6675 218 -154.3184220695 0.185E-03 0.5234371246 0.0133647726 23332.6215 222 -154.3184250548 0.182E-03 0.5234989060 0.0133643609 23340.0175 226 -154.3184494292 0.183E-03 0.5236859332 0.0133674530 23558.7360 227 -154.3184475038 0.183E-03 0.5236897652 0.0133667918 23598.7757 229 -154.3184504163 0.180E-03 0.5237057148 0.0133674673 23636.9136 231 -154.3184709740 0.181E-03 0.5237952350 0.0133716433 23991.5124 234 -154.3184582243 0.179E-03 0.5236844907 0.0133702122 23999.2297 240 -154.3184692370 0.176E-03 0.5238464618 0.0133695618 24214.1874 244 -154.3184765148 0.173E-03 0.5239221244 0.0133699289 24356.1555 248 -154.3184506986 0.171E-03 0.5237818748 0.0133650986 24511.7912 251 -154.3184363058 0.170E-03 0.5237106671 0.0133620909 24587.6484 254 -154.3184340261 0.168E-03 0.5236697112 0.0133622640 24725.4986 257 -154.3184479154 0.168E-03 0.5236928070 0.0133664905 24747.9715 258 -154.3184539208 0.167E-03 0.5236985479 0.0133681214 24896.0404 259 -154.3184662056 0.167E-03 0.5237986745 0.0133696721 24963.9834 260 -154.3184551919 0.167E-03 0.5237254693 0.0133679027 24967.0794 261 -154.3184312956 0.168E-03 0.5235811878 0.0133637201 25148.2634 265 -154.3184165921 0.166E-03 0.5234792330 0.0133615831 25191.2615 266 -154.3184071088 0.166E-03 0.5234418396 0.0133595818 25209.2465 268 -154.3183793685 0.166E-03 0.5233068609 0.0133537267 25230.9844 269 -154.3183790319 0.165E-03 0.5232966542 0.0133539080 25314.6275 270 -154.3183937763 0.165E-03 0.5233739905 0.0133567757 25615.9995 276 -154.3183659244 0.163E-03 0.5232189558 0.0133517709 25785.7064 281 -154.3183711885 0.160E-03 0.5232648325 0.0133521281 25788.1507 282 -154.3183773392 0.160E-03 0.5233055070 0.0133530595 25799.8756 287 -154.3183631223 0.158E-03 0.5231890478 0.0133512516 25883.6712 290 -154.3183994926 0.158E-03 0.5233844145 0.0133583186 25999.3633 293 -154.3183813459 0.156E-03 0.5232424393 0.0133558391 26081.1630 ========== ================= =========== =============== =============== ================= n_d = 2884028 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 43.150906 GB ] [ VIRT MEM : 47.582611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64236.092581 s ] [ CPU TIME: 4562040.408775 s ] <<<<< .. * Number of generators 2849704 .. >>>>> [ RES MEM : 43.150906 GB ] [ VIRT MEM : 47.582611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64236.099038 s ] [ CPU TIME: 4562040.866683 s ] <<<<< .. * Number of selectors 2849704 * Number of comb teeth 100 * pt2_n_tasks_max 285 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8826234355400049 Summary at N_det = 2884028 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.23760682 # PT2 -0.08077678 0.00015590 # rPT2 -0.07971218 0.00015384 # # E+PT2 -154.31838360 0.00015590 # E+rPT2 -154.31731900 0.00015384 # ============ ============================= N_det = 2884028 N_states = 1 N_sop = 249369 * State 1 < S^2 > = 1.169125697354262E-012 E = -154.237606815653 Variance = 0.523285829270354 PT norm = 0.115566369303503 PT2 = -8.077678253157379E-002 rPT2 = -7.971217968336337E-002 E+PT2 = -154.318383598185 +/- 1.558952859421075E-004 E+rPT2 = -154.317318995337 +/- 1.538406539026143E-004 ----- Energy components ================= State 1 --------- Vnn = 98.8683461607372 Ven = -555.679004586395 Vee = 148.525837867519 Vecp = 0.000000000000000E+000 T = 154.047213742486 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0870 -154.33067809 -0.0956 -154.32627041 -0.1055 -154.32471658 -0.1175 -154.32372182 -0.1344 -154.32228572 -0.1588 -154.32040078 -0.1919 -154.31948639 =========== =================== * Number of unique beta determinants 536986 * Number of unique alpha determinants 536986 .. >>>>> [ RES MEM : 44.755699 GB ] [ VIRT MEM : 50.573395 GB ] <<<<< .. .. >>>>> [ WALL TIME: 65322.531515 s ] [ CPU TIME: 4635076.056740 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5768063 * Number of threads for diagonalization 72 * Memory(Gb) 10.10027584061027 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.2376068220 0.000000 0.161E-02 2 -154.2452977963 0.000000 0.168E-03 3 -154.2454998997 0.000000 0.232E-04 4 -154.2455419659 0.000000 0.212E-05 5 -154.2455489223 0.000000 0.683E-06 6 -154.2455506416 0.000000 0.136E-06 7 -154.2455510646 0.000000 0.241E-07 8 -154.2455511475 0.000000 0.508E-08 9 -154.2455511650 0.000000 0.129E-08 10 -154.2455511693 0.000000 0.386E-09 11 -154.2455511705 0.000000 0.954E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 50.342274 GB ] [ VIRT MEM : 56.934452 GB ] <<<<< .. .. >>>>> [ WALL TIME: 77316.068747 s ] [ CPU TIME: 5440742.987029 s ] <<<<< .. .. >>>>> [ RES MEM : 44.497631 GB ] [ VIRT MEM : 50.315296 GB ] <<<<< .. .. >>>>> [ WALL TIME: 77316.791925 s ] [ CPU TIME: 5440749.999938 s ] <<<<< .. * Energy of state 1 -154.2455511704846 * S^2 of state 1 0.2311014119553143E-11 * Saved determinants 5768063 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 43.633240 GB ] [ VIRT MEM : 48.460983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 77440.324639 s ] [ CPU TIME: 5442443.328118 s ] <<<<< .. * Number of generators 5694471 .. >>>>> [ RES MEM : 43.633240 GB ] [ VIRT MEM : 48.460983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 77440.337701 s ] [ CPU TIME: 5442444.266919 s ] <<<<< .. * Number of selectors 5694471 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.2455511704846 .. >>>>> [ RES MEM : 45.628967 GB ] [ VIRT MEM : 50.460995 GB ] <<<<< .. .. >>>>> [ WALL TIME: 77445.520827 s ] [ CPU TIME: 5442626.568668 s ] <<<<< .. * Number of generators 5694471 .. >>>>> [ RES MEM : 45.628967 GB ] [ VIRT MEM : 50.460995 GB ] <<<<< .. .. >>>>> [ WALL TIME: 77445.533277 s ] [ CPU TIME: 5442626.581032 s ] <<<<< .. * Number of selectors 5694471 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 5968656 * Number of fragmented tasks 7750 * Number of threads for PT2 65 * Memory (Gb) 124.0590222782269 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3175212500 0.175E-02 0.4778694936 0.0115739282 6702.5672 4 -154.3183577411 0.150E-02 0.4819719477 0.0117457093 6893.7286 5 -154.3176861278 0.138E-02 0.4786033105 0.0116309193 7854.5554 6 -154.3178903714 0.113E-02 0.4791552821 0.0116842059 8420.7592 7 -154.3178952430 0.962E-03 0.4797851570 0.0116650611 9221.7663 8 -154.3178195738 0.843E-03 0.4790630275 0.0116573712 11567.6482 14 -154.3176237547 0.595E-03 0.4788546265 0.0116055602 11867.9272 17 -154.3174297811 0.518E-03 0.4771401517 0.0115797220 12099.8263 18 -154.3174644550 0.490E-03 0.4773964019 0.0115852952 12468.4082 19 -154.3175953775 0.504E-03 0.4783625629 0.0116027632 15067.7320 27 -154.3179856566 0.566E-03 0.4811342831 0.0116581770 15559.4087 28 -154.3179486429 0.547E-03 0.4808591647 0.0116530404 15867.7777 29 -154.3181255652 0.547E-03 0.4820372015 0.0116805186 16456.3961 30 -154.3181281244 0.524E-03 0.4821840525 0.0116780843 17195.1980 34 -154.3183025166 0.477E-03 0.4834397955 0.0117051947 18011.1468 39 -154.3184448602 0.449E-03 0.4844108395 0.0117266996 18167.0552 41 -154.3187166422 0.499E-03 0.4857450230 0.0117786481 19852.0858 43 -154.3186643619 0.478E-03 0.4854617662 0.0117701647 20278.2441 44 -154.3186951210 0.468E-03 0.4857589493 0.0117731175 20483.3727 46 -154.3186606502 0.462E-03 0.4855873582 0.0117675190 21330.5298 54 -154.3187266505 0.438E-03 0.4860881228 0.0117790779 21429.2709 55 -154.3186896506 0.432E-03 0.4858304132 0.0117732903 21476.0633 56 -154.3186285958 0.428E-03 0.4853770926 0.0117641143 21739.4964 59 -154.3186663826 0.412E-03 0.4854263975 0.0117744099 21782.2924 60 -154.3186921062 0.406E-03 0.4855813516 0.0117780148 22038.7004 63 -154.3188336386 0.408E-03 0.4865008027 0.0118006780 22373.4825 65 -154.3188667200 0.395E-03 0.4867490482 0.0118058152 22609.5881 67 -154.3187858015 0.389E-03 0.4861483251 0.0117936991 22671.2532 68 -154.3188064008 0.383E-03 0.4864509545 0.0117940790 22854.0438 70 -154.3188551354 0.375E-03 0.4866372139 0.0118049412 22907.2855 71 -154.3188471062 0.370E-03 0.4865382382 0.0118053056 23519.4080 74 -154.3188716424 0.362E-03 0.4868839182 0.0118049496 23645.7124 75 -154.3190086733 0.386E-03 0.4876338193 0.0118308176 23886.8239 77 -154.3190254698 0.376E-03 0.4877783082 0.0118330499 23962.1638 78 -154.3190610805 0.373E-03 0.4880291044 0.0118385660 24226.9841 80 -154.3191040109 0.369E-03 0.4882475333 0.0118471559 24519.3655 82 -154.3192164890 0.370E-03 0.4888746400 0.0118669219 24597.1701 83 -154.3191878871 0.368E-03 0.4888197309 0.0118597423 24806.5486 84 -154.3191688945 0.364E-03 0.4887292686 0.0118558334 26287.3093 96 -154.3192658475 0.341E-03 0.4894865169 0.0118698274 26458.5779 97 -154.3192135246 0.341E-03 0.4892113573 0.0118600381 26622.7036 98 -154.3191581989 0.342E-03 0.4888578080 0.0118509803 26680.3968 101 -154.3191602930 0.339E-03 0.4888876040 0.0118510804 26773.6772 103 -154.3191346344 0.333E-03 0.4886814886 0.0118478607 26984.8764 104 -154.3191437640 0.330E-03 0.4887340669 0.0118497879 27009.6082 105 -154.3192058259 0.333E-03 0.4891081753 0.0118604306 27601.9432 107 -154.3192576323 0.334E-03 0.4894380813 0.0118684060 27618.9380 110 -154.3192873538 0.326E-03 0.4895074172 0.0118762246 27770.2672 112 -154.3192766640 0.320E-03 0.4895593185 0.0118718135 27874.6805 113 -154.3193180135 0.320E-03 0.4898531430 0.0118778838 27943.8766 114 -154.3193368662 0.318E-03 0.4899926574 0.0118807138 28346.8972 115 -154.3193339436 0.314E-03 0.4899871802 0.0118796768 28383.4785 118 -154.3192745862 0.308E-03 0.4895795874 0.0118703760 28441.0406 119 -154.3192979982 0.306E-03 0.4897354848 0.0118740317 28604.6296 120 -154.3192794577 0.304E-03 0.4896112235 0.0118714344 28976.4576 123 -154.3193635435 0.303E-03 0.4899367632 0.0118905159 29424.3755 125 -154.3193316691 0.301E-03 0.4896430584 0.0118869566 29520.7758 126 -154.3193267740 0.299E-03 0.4895856248 0.0118867832 29599.8983 127 -154.3193787884 0.301E-03 0.4898831220 0.0118964881 30179.4373 131 -154.3193068178 0.292E-03 0.4894962397 0.0118825813 30312.2198 134 -154.3192885482 0.287E-03 0.4893389356 0.0118812359 30535.6162 135 -154.3192694715 0.285E-03 0.4891912673 0.0118785776 30539.2634 137 -154.3192803919 0.283E-03 0.4892365951 0.0118811507 30696.8814 138 -154.3192593919 0.282E-03 0.4890687970 0.0118782408 30701.5084 139 -154.3192503914 0.280E-03 0.4889969875 0.0118769926 30814.1003 140 -154.3192266091 0.279E-03 0.4888410151 0.0118729942 30965.5609 142 -154.3192383700 0.273E-03 0.4888823782 0.0118756389 31070.7048 143 -154.3192220103 0.272E-03 0.4887899720 0.0118730219 31208.7097 144 -154.3192066066 0.270E-03 0.4886894055 0.0118705331 31657.9477 145 -154.3191923616 0.269E-03 0.4885966853 0.0118680682 31778.6134 149 -154.3192363099 0.261E-03 0.4889134858 0.0118746615 31921.6947 151 -154.3191877730 0.260E-03 0.4886197181 0.0118664912 33075.9072 159 -154.3191998824 0.248E-03 0.4886799466 0.0118687511 33169.8182 160 -154.3191745903 0.248E-03 0.4885253348 0.0118646206 33312.1293 162 -154.3192134738 0.246E-03 0.4887376996 0.0118715703 33381.7842 163 -154.3192537344 0.248E-03 0.4889218243 0.0118801298 33465.3498 165 -154.3192129641 0.247E-03 0.4886278198 0.0118738603 33741.9742 168 -154.3192117761 0.244E-03 0.4886448792 0.0118734308 33780.1751 169 -154.3192572627 0.246E-03 0.4889316313 0.0118810956 33891.0864 170 -154.3192725124 0.245E-03 0.4889924343 0.0118846287 34184.0277 171 -154.3192409390 0.246E-03 0.4888209423 0.0118788604 34191.8463 172 -154.3192287164 0.245E-03 0.4887769385 0.0118762630 34323.7040 174 -154.3192691905 0.243E-03 0.4890024249 0.0118838413 34558.6362 175 -154.3192648043 0.242E-03 0.4889580085 0.0118833891 34820.6054 177 -154.3193112751 0.242E-03 0.4891994087 0.0118919194 34907.5934 181 -154.3192848745 0.238E-03 0.4890249706 0.0118877276 35449.7522 186 -154.3192957064 0.235E-03 0.4890282307 0.0118909247 35481.4102 187 -154.3192748748 0.235E-03 0.4889257521 0.0118867949 35639.9618 190 -154.3193211264 0.233E-03 0.4892211715 0.0118942178 35816.9088 192 -154.3192830587 0.232E-03 0.4890044551 0.0118875377 35974.3744 194 -154.3192675185 0.230E-03 0.4889273429 0.0118847036 37157.6445 213 -154.3192483711 0.221E-03 0.4889196043 0.0118797679 37246.7954 214 -154.3192598795 0.220E-03 0.4890026853 0.0118815630 37259.2405 215 -154.3192716966 0.219E-03 0.4890875897 0.0118834447 37589.1596 216 -154.3192590888 0.219E-03 0.4890105292 0.0118813407 37661.9037 218 -154.3192699480 0.218E-03 0.4890737239 0.0118831035 38094.2412 223 -154.3192581312 0.216E-03 0.4890025932 0.0118812602 39236.9732 237 -154.3193028367 0.204E-03 0.4892040294 0.0118905074 39309.4873 239 -154.3193336993 0.205E-03 0.4893686609 0.0118962256 39347.8502 242 -154.3193408765 0.204E-03 0.4893840423 0.0118980332 39375.3562 244 -154.3193410676 0.203E-03 0.4893674900 0.0118981958 39400.6663 245 -154.3193337113 0.202E-03 0.4893296750 0.0118968784 39553.0556 247 -154.3193497691 0.201E-03 0.4894351110 0.0118993592 39703.2852 250 -154.3193273826 0.199E-03 0.4892773796 0.0118958492 39738.0872 251 -154.3193302133 0.198E-03 0.4892864555 0.0118965317 39898.3535 252 -154.3193045861 0.196E-03 0.4891040828 0.0118927626 39926.0626 253 -154.3193174285 0.196E-03 0.4891755101 0.0118950034 39928.3020 254 -154.3193163154 0.195E-03 0.4891884922 0.0118942764 40177.8522 255 -154.3192996317 0.195E-03 0.4890830628 0.0118916882 40597.2675 260 -154.3193130540 0.193E-03 0.4891320660 0.0118948576 40604.2634 263 -154.3193029438 0.192E-03 0.4890634360 0.0118932677 40750.3386 264 -154.3192997483 0.192E-03 0.4890457786 0.0118926494 40897.6251 266 -154.3192779857 0.191E-03 0.4888790565 0.0118897860 41119.7860 270 -154.3193079478 0.189E-03 0.4890373179 0.0118952492 41169.5412 272 -154.3193064275 0.187E-03 0.4890100103 0.0118953133 41362.5967 275 -154.3192973169 0.187E-03 0.4889221053 0.0118947435 41570.0619 276 -154.3193151599 0.187E-03 0.4890208249 0.0118981184 41894.8492 280 -154.3193216693 0.186E-03 0.4890741173 0.0118987901 41935.8679 286 -154.3192993729 0.181E-03 0.4889970527 0.0118939038 42027.0864 287 -154.3192916554 0.181E-03 0.4889450913 0.0118928256 42094.6911 288 -154.3193009729 0.180E-03 0.4889923284 0.0118945351 42096.6463 289 -154.3193160257 0.180E-03 0.4890317326 0.0118987243 42569.9940 293 -154.3192813390 0.179E-03 0.4888421780 0.0118923698 42617.7772 297 -154.3192800110 0.178E-03 0.4888252396 0.0118925558 42989.6758 300 -154.3192768347 0.176E-03 0.4888157783 0.0118918059 43191.8156 304 -154.3192541652 0.174E-03 0.4886984710 0.0118873733 44220.1716 319 -154.3192950125 0.176E-03 0.4889050748 0.0118950801 44603.4796 329 -154.3192647563 0.173E-03 0.4887593911 0.0118891779 44713.7370 331 -154.3192465871 0.172E-03 0.4886569679 0.0118860347 45011.0899 342 -154.3192754431 0.168E-03 0.4888358835 0.0118909849 45369.7850 344 -154.3192755188 0.167E-03 0.4888539368 0.0118906947 45457.8858 350 -154.3192926051 0.166E-03 0.4889739679 0.0118932224 45627.4133 352 -154.3193016547 0.165E-03 0.4890203725 0.0118952261 45779.7959 356 -154.3192900920 0.164E-03 0.4889612734 0.0118930370 45840.7632 357 -154.3192904540 0.163E-03 0.4889687001 0.0118930528 46062.1437 360 -154.3193046633 0.162E-03 0.4890517026 0.0118953679 46432.0073 371 -154.3192950038 0.157E-03 0.4889454270 0.0118944137 46512.7813 372 -154.3192870948 0.157E-03 0.4888863216 0.0118932919 46802.7676 375 -154.3192847411 0.156E-03 0.4888597093 0.0118930301 46875.2663 378 -154.3192764195 0.154E-03 0.4887957861 0.0118916931 46909.0013 379 -154.3192664350 0.154E-03 0.4887438633 0.0118898586 47009.8526 382 -154.3192680543 0.154E-03 0.4887546561 0.0118900526 47059.5216 383 -154.3192547856 0.154E-03 0.4886654496 0.0118879931 47129.3071 385 -154.3192586388 0.153E-03 0.4886921719 0.0118885316 47342.2176 387 -154.3192750951 0.152E-03 0.4888311886 0.0118904257 47501.5992 388 -154.3192849186 0.152E-03 0.4888898780 0.0118921455 47557.7396 393 -154.3192722027 0.150E-03 0.4887924163 0.0118902302 47808.4073 395 -154.3192743840 0.149E-03 0.4887880854 0.0118909787 47820.5275 398 -154.3192788744 0.148E-03 0.4888132491 0.0118917640 48084.5512 405 -154.3192736506 0.147E-03 0.4887796429 0.0118905746 48363.2742 406 -154.3192800224 0.147E-03 0.4888267883 0.0118914417 49272.8138 ========== ================= =========== =============== =============== ================= n_d = 5768063 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 54.702381 GB ] [ VIRT MEM : 59.411472 GB ] <<<<< .. .. >>>>> [ WALL TIME: 126745.792715 s ] [ CPU TIME: 8634314.826923 s ] <<<<< .. * Number of generators 5694471 .. >>>>> [ RES MEM : 54.702381 GB ] [ VIRT MEM : 59.411472 GB ] <<<<< .. .. >>>>> [ WALL TIME: 126745.805125 s ] [ CPU TIME: 8634314.839248 s ] <<<<< .. * Number of selectors 5694471 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8928921601105305 Summary at N_det = 5768063 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.24555117 # PT2 -0.07372134 0.00014463 # rPT2 -0.07285498 0.00014293 # # E+PT2 -154.31927251 0.00014463 # E+rPT2 -154.31840615 0.00014293 # ============ ============================= N_det = 5768063 N_states = 1 N_sop = 425459 * State 1 < S^2 > = 2.311014119553143E-012 E = -154.245551170485 Variance = 0.488716628300529 PT norm = 0.109048479349665 PT2 = -7.372133806142618E-002 rPT2 = -7.285497792971099E-002 E+PT2 = -154.319272508546 +/- 1.446329118693909E-004 E+rPT2 = -154.318406148414 +/- 1.429332114587294E-004 ----- Energy components ================= State 1 --------- Vnn = 98.8683461607372 Ven = -555.685238426130 Vee = 148.509294841421 Vecp = 0.000000000000000E+000 T = 154.062046253487 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0797 -154.32995671 -0.0870 -154.33030932 -0.0956 -154.32779470 -0.1055 -154.32620159 -0.1175 -154.32500076 -0.1344 -154.32348341 -0.1588 -154.32156516 =========== =================== * Number of unique beta determinants 930900 * Number of unique alpha determinants 930900 .. >>>>> [ RES MEM : 56.958454 GB ] [ VIRT MEM : 64.146851 GB ] <<<<< .. .. >>>>> [ WALL TIME: 130674.759390 s ] [ CPU TIME: 8902418.986738 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 11536131 * Number of threads for diagonalization 72 * Memory(Gb) 19.54752582684159 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.2455511763 0.000000 0.153E-02 2 -154.2531425955 0.000000 0.175E-03 3 -154.2533440114 0.000000 0.214E-04 4 -154.2533846647 0.000000 0.197E-05 5 -154.2533908812 0.000000 0.634E-06 6 -154.2533924220 0.000000 0.131E-06 7 -154.2533928158 0.000000 0.353E-07 8 -154.2533929160 0.000000 0.109E-07 9 -154.2533929492 0.000000 0.278E-08 10 -154.2533929590 0.000000 0.832E-09 11 -154.2533929617 0.000000 0.291E-09 12 -154.2533929625 0.000000 0.946E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 69.924606 GB ] [ VIRT MEM : 78.147293 GB ] <<<<< .. .. >>>>> [ WALL TIME: 177802.084038 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 57.719753 GB ] [ VIRT MEM : 64.909973 GB ] <<<<< .. .. >>>>> [ WALL TIME: 177803.647296 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -154.2533929625444 * S^2 of state 1 0.1299091861607025E-10 * Saved determinants 11536131 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 56.140949 GB ] [ VIRT MEM : 61.557613 GB ] <<<<< .. .. >>>>> [ WALL TIME: 178055.977510 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 11381389 .. >>>>> [ RES MEM : 56.140949 GB ] [ VIRT MEM : 61.557613 GB ] <<<<< .. .. >>>>> [ WALL TIME: 178056.003268 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 11381389 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.2533929625444 .. >>>>> [ RES MEM : 60.197609 GB ] [ VIRT MEM : 65.621590 GB ] <<<<< .. .. >>>>> [ WALL TIME: 178067.300059 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 11381389 .. >>>>> [ RES MEM : 60.197609 GB ] [ VIRT MEM : 65.621590 GB ] <<<<< .. .. >>>>> [ WALL TIME: 178067.325219 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 11381389 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 11662061 * Number of fragmented tasks 8009 * Number of threads for PT2 28 * Memory (Gb) 108.1120297537371 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3217606705 0.103E-02 0.4655081300 0.0107096470 13159.8632 4 -154.3206967547 0.135E-02 0.4568716788 0.0105846376 14432.5545 5 -154.3209879510 0.108E-02 0.4585252044 0.0106320943 15317.1804 6 -154.3207629227 0.904E-03 0.4576617614 0.0105885888 17066.7074 7 -154.3204312270 0.818E-03 0.4547327082 0.0105484076 18723.1693 8 -154.3207642955 0.820E-03 0.4567300774 0.0106033872 19875.1212 9 -154.3209688428 0.730E-03 0.4573880227 0.0106499099 21592.8979 10 -154.3206314600 0.746E-03 0.4545778025 0.0106120283 21893.7070 11 -154.3209088931 0.700E-03 0.4562156737 0.0106623389 22352.4689 12 -154.3204113027 0.817E-03 0.4527997415 0.0105848622 23910.4975 13 -154.3201412359 0.799E-03 0.4510995787 0.0105416690 24093.4029 14 -154.3201332157 0.739E-03 0.4509169038 0.0105428833 25308.9755 15 -154.3198851251 0.732E-03 0.4494472794 0.0105011308 26760.9728 16 -154.3199418990 0.691E-03 0.4494663218 0.0105177837 27059.3423 18 -154.3198164821 0.721E-03 0.4496660950 0.0104751856 27797.3760 19 -154.3194845627 0.760E-03 0.4474658482 0.0104236936 28913.7891 20 -154.3198200425 0.807E-03 0.4495334250 0.0104783269 30455.2762 22 -154.3199993107 0.767E-03 0.4507258824 0.0105072724 31333.4221 24 -154.3198690684 0.716E-03 0.4498215755 0.0104878274 31983.1171 26 -154.3200240988 0.688E-03 0.4510437248 0.0105103576 32152.0211 27 -154.3201392000 0.672E-03 0.4518934786 0.0105257171 34287.8355 28 -154.3201153937 0.654E-03 0.4519156254 0.0105194203 35172.8227 29 -154.3200334884 0.636E-03 0.4513795161 0.0105063648 35782.7168 30 -154.3202490226 0.655E-03 0.4524991930 0.0105479324 36674.0960 31 -154.3203866071 0.649E-03 0.4530495191 0.0105766037 37009.1829 32 -154.3204954717 0.637E-03 0.4537679206 0.0105941256 38113.9325 33 -154.3204762835 0.619E-03 0.4535326925 0.0105936086 38417.5970 34 -154.3205028976 0.601E-03 0.4536841511 0.0105996577 39508.1944 35 -154.3206222262 0.592E-03 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