Date: 03/11/2020 15:24:57 =============== Quantum Package =============== Git Commit: Fixed NaN bug in DIIS Git Date : Wed Sep 2 18:48:45 2020 +0200 Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 EZFIO Dir : benzene Task server running : tcp://172.28.0.231:41279 * mo_num 264 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019268 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.031528 s ] [ CPU TIME: 1.971710 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019268 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.044058 s ] [ CPU TIME: 2.710474 s ] <<<<< .. * N_int 5 MO map initialized: 611817690 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.024002 GB ] [ VIRT MEM : 4.928879 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.067676 s ] [ CPU TIME: 4.154116 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.024002 GB ] [ VIRT MEM : 4.928879 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.077343 s ] [ CPU TIME: 4.762921 s ] <<<<< .. AO map initialized : 1019283825 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.031696 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.114634 s ] [ CPU TIME: 7.090133 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.031754 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.118365 s ] [ CPU TIME: 7.328380 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.031792 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.125416 s ] [ CPU TIME: 7.706259 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.031898 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.131709 s ] [ CPU TIME: 8.037267 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.032143 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.136271 s ] [ CPU TIME: 8.339056 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.032143 GB ] [ VIRT MEM : 4.949375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.137380 s ] [ CPU TIME: 8.416090 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.033615 GB ] [ VIRT MEM : 5.184879 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.316336 s ] [ CPU TIME: 18.381352 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.033775 GB ] [ VIRT MEM : 5.184879 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.319460 s ] [ CPU TIME: 18.586208 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.033806 GB ] [ VIRT MEM : 5.184879 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.324874 s ] [ CPU TIME: 18.941962 s ] <<<<< .. .. >>>>> [ RES MEM : 0.033825 GB ] [ VIRT MEM : 5.184879 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.327892 s ] [ CPU TIME: 19.139981 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.392503 0.000000 C 6.000000 -1.205943 0.696252 0.000000 C 6.000000 -1.205943 -0.696252 0.000000 C 6.000000 0.000000 -1.392503 0.000000 C 6.000000 1.205943 -0.696252 0.000000 C 6.000000 1.205943 0.696252 0.000000 H 1.000000 -2.141717 1.236521 0.000000 H 1.000000 -2.141717 -1.236521 0.000000 H 1.000000 0.000000 -2.473042 0.000000 H 1.000000 2.141717 -1.236521 0.000000 H 1.000000 2.141717 1.236521 0.000000 H 1.000000 0.000000 2.473042 0.000000 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 5633.37448883057 MB Number of AO integrals : 478282218 cpu time : 7627.24628500000 s wall time : 115.129812955856 s ( x 66.2490982064262 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 4.919209 GB ] [ VIRT MEM : 11.010345 GB ] <<<<< .. .. >>>>> [ WALL TIME: 115.415421 s ] [ CPU TIME: 7637.800317 s ] <<<<< .. Buffers : 507.8125 MB / core 18.66667 % in 68.2876069545746 s 6142.71326828003 MB 50.33333 % in 124.068087816238 s 6178.48192977905 MB 77.66666 % in 176.207230806351 s 6172.36660766602 MB Molecular integrals provided: Size of MO map 6162.02894973755 MB Number of MO integrals: 320182430 cpu time : 12832.0752600000 s wall time : 194.702184915543 s ( x 65.9061698026977 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 12.428528 GB ] [ VIRT MEM : 18.547302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 310.015846 s ] [ CPU TIME: 20470.628581 s ] <<<<< .. * mo_label Canonical .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 12.428528 GB ] [ VIRT MEM : 18.547302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 310.073257 s ] [ CPU TIME: 20474.348624 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 100000 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 12.428528 GB ] [ VIRT MEM : 18.547302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 310.130961 s ] [ CPU TIME: 20478.196085 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 12.428528 GB ] [ VIRT MEM : 18.547302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 310.131734 s ] [ CPU TIME: 20478.248253 s ] <<<<< .. .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 12.436058 GB ] [ VIRT MEM : 18.554760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 310.173925 s ] [ CPU TIME: 20480.123143 s ] <<<<< .. .. >>>>> [ RES MEM : 12.436123 GB ] [ VIRT MEM : 18.554760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 311.854664 s ] [ CPU TIME: 20492.493379 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 12.436123 GB ] [ VIRT MEM : 18.554760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 311.855448 s ] [ CPU TIME: 20492.548712 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 12.436123 GB ] [ VIRT MEM : 18.562218 GB ] <<<<< .. .. >>>>> [ WALL TIME: 311.856493 s ] [ CPU TIME: 20492.622585 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 12.469090 GB ] [ VIRT MEM : 18.597408 GB ] <<<<< .. .. >>>>> [ WALL TIME: 311.861501 s ] [ CPU TIME: 20492.963420 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 12.469090 GB ] [ VIRT MEM : 18.597408 GB ] <<<<< .. .. >>>>> [ WALL TIME: 311.862282 s ] [ CPU TIME: 20493.018488 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 12.469090 GB ] [ VIRT MEM : 18.597408 GB ] <<<<< .. .. >>>>> [ WALL TIME: 311.896621 s ] [ CPU TIME: 20495.417610 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 12.469090 GB ] [ VIRT MEM : 18.597408 GB ] <<<<< .. .. >>>>> [ WALL TIME: 311.897445 s ] [ CPU TIME: 20495.476070 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 14.616604 GB ] [ VIRT MEM : 20.746830 GB ] <<<<< .. .. >>>>> [ WALL TIME: 325.507757 s ] [ CPU TIME: 20583.502117 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 14.616604 GB ] [ VIRT MEM : 20.746830 GB ] <<<<< .. .. >>>>> [ WALL TIME: 325.563103 s ] [ CPU TIME: 20583.503247 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 14.617882 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< .. .. >>>>> [ WALL TIME: 325.658675 s ] [ CPU TIME: 20589.110999 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 14.617882 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< .. .. >>>>> [ WALL TIME: 325.660104 s ] [ CPU TIME: 20589.210431 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 14.618038 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< .. .. >>>>> [ WALL TIME: 325.706201 s ] [ CPU TIME: 20592.384404 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 14.618038 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< .. .. >>>>> [ WALL TIME: 325.727592 s ] [ CPU TIME: 20593.869247 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 14.618038 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< .. .. >>>>> [ WALL TIME: 325.822215 s ] [ CPU TIME: 20600.551392 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 14.618038 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< .. .. >>>>> [ WALL TIME: 325.823058 s ] [ CPU TIME: 20600.611264 s ] <<<<< .. .. >>>>> [ RES MEM : 14.618038 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< .. .. >>>>> [ WALL TIME: 325.841510 s ] [ CPU TIME: 20601.900118 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 14.618038 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< .. .. >>>>> [ WALL TIME: 325.868592 s ] [ CPU TIME: 20603.818137 s ] <<<<< .. .. >>>>> [ RES MEM : 14.618038 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< .. .. >>>>> [ WALL TIME: 325.868952 s ] [ CPU TIME: 20603.844138 s ] <<<<< .. * Nuclear repulsion energy 203.8798189745396 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 14.618038 GB ] [ VIRT MEM : 20.813049 GB ] <<<<< .. .. >>>>> [ WALL TIME: 325.870310 s ] [ CPU TIME: 20603.939633 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 14.627716 GB ] [ VIRT MEM : 20.820507 GB ] <<<<< .. .. >>>>> [ WALL TIME: 325.881921 s ] [ CPU TIME: 20604.761170 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 14.627716 GB ] [ VIRT MEM : 20.820507 GB ] <<<<< .. .. >>>>> [ WALL TIME: 325.882723 s ] [ CPU TIME: 20604.817935 s ] <<<<< .. * Target maximum memory (GB) 170 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 14.627716 GB ] [ VIRT MEM : 20.820507 GB ] <<<<< .. .. >>>>> [ WALL TIME: 325.903748 s ] [ CPU TIME: 20606.306900 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 14.627956 GB ] [ VIRT MEM : 20.820507 GB ] <<<<< .. .. >>>>> [ WALL TIME: 325.923142 s ] [ CPU TIME: 20607.679091 s ] <<<<< .. * Energy of state 1 -230.7797029375015 * 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 : 14.628029 GB ] [ VIRT MEM : 20.835815 GB ] <<<<< .. .. >>>>> [ WALL TIME: 325.962958 s ] [ CPU TIME: 20610.501890 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 14.628029 GB ] [ VIRT MEM : 20.835815 GB ] <<<<< .. .. >>>>> [ WALL TIME: 325.963860 s ] [ CPU TIME: 20610.566732 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 14.628029 GB ] [ VIRT MEM : 20.847183 GB ] <<<<< .. .. >>>>> [ WALL TIME: 325.964817 s ] [ CPU TIME: 20610.635300 s ] <<<<< .. .. >>>>> [ RES MEM : 14.628029 GB ] [ VIRT MEM : 20.847183 GB ] <<<<< .. .. >>>>> [ WALL TIME: 325.965203 s ] [ CPU TIME: 20610.662947 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 14.628029 GB ] [ VIRT MEM : 20.847183 GB ] <<<<< .. .. >>>>> [ WALL TIME: 325.965580 s ] [ CPU TIME: 20610.690146 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 6 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.7797029375015 * Estimated memory/thread (Gb) 0.2831220626831055E-06 * Number of virtual MOs 0 * Number of active MOs 258 Active MOs: 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 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 14.629623 GB ] [ VIRT MEM : 20.862698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 326.020962 s ] [ CPU TIME: 20613.924974 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 14.629734 GB ] [ VIRT MEM : 20.862698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 344.902784 s ] [ CPU TIME: 20644.430724 s ] <<<<< .. .. >>>>> [ RES MEM : 14.629734 GB ] [ VIRT MEM : 20.862698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 344.911303 s ] [ CPU TIME: 20645.019675 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Saved determinants 5 * Number of unique beta determinants 4 * Number of unique alpha determinants 4 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.629845 GB ] [ VIRT MEM : 20.862705 GB ] <<<<< .. .. >>>>> [ WALL TIME: 344.949641 s ] [ CPU TIME: 20647.691414 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2103518792289935E-10 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.77970294 # PT2 -1.13140069 0.00000000 # rPT2 -0.73772830 0.00000000 # # E+PT2 -231.91110362 0.00000000 # E+rPT2 -231.51743123 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -230.779702937502 Variance = 3.68924703670694 PT norm = 0.730498381928604 PT2 = -1.13140068749450 rPT2 = -0.737728296298255 E+PT2 = -231.911103624996 +/- 0.000000000000000E+000 E+rPT2 = -231.517431233800 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 14.629845 GB ] [ VIRT MEM : 20.862705 GB ] <<<<< .. .. >>>>> [ WALL TIME: 344.951721 s ] [ CPU TIME: 20647.838563 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 = 203.879818974540 Ven = -944.775842337109 Vee = 279.630015504828 Vecp = 0.000000000000000E+000 T = 230.486304920240 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 14.675739 GB ] [ VIRT MEM : 20.921356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 345.069546 s ] [ CPU TIME: 20656.149235 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 14.675739 GB ] [ VIRT MEM : 20.921356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 345.107871 s ] [ CPU TIME: 20658.853611 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 14.675739 GB ] [ VIRT MEM : 20.921356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 345.154500 s ] [ CPU TIME: 20662.112139 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 14.675976 GB ] [ VIRT MEM : 20.921356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 345.219028 s ] [ CPU TIME: 20666.644419 s ] <<<<< .. * Energy of state 1 -230.8025186266557 * S^2 of state 1 0.2989184480020253E-01 * Saved determinants 5 -------------------------------------------------------------------------------- * Number of unique beta determinants 4 * Number of unique alpha determinants 4 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.676144 GB ] [ VIRT MEM : 20.921356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 345.265917 s ] [ CPU TIME: 20669.963905 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 14.676144 GB ] [ VIRT MEM : 20.921356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 345.266307 s ] [ CPU TIME: 20669.992056 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.8025186266557 .. >>>>> [ RES MEM : 14.684196 GB ] [ VIRT MEM : 20.928814 GB ] <<<<< .. .. >>>>> [ WALL TIME: 345.276066 s ] [ CPU TIME: 20670.692501 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 14.684196 GB ] [ VIRT MEM : 20.928814 GB ] <<<<< .. .. >>>>> [ WALL TIME: 345.276449 s ] [ CPU TIME: 20670.720141 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 5 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3754365574568510E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.8085160813 0.825E-01 3.6210647476 0.3915417313 9.9684 4 -231.8745991872 0.00 3.6518637876 0.4486734765 9.9685 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.691643 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. .. >>>>> [ WALL TIME: 355.277499 s ] [ CPU TIME: 20735.248951 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 14.691643 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. .. >>>>> [ WALL TIME: 355.277880 s ] [ CPU TIME: 20735.276125 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2990814899554172E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.80251863 # PT2 -1.07208056 0.00000000 # rPT2 -0.74004293 0.00000000 # # E+PT2 -231.87459919 0.00000000 # E+rPT2 -231.54256155 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 2.989184480020253E-002 E = -230.802518626656 Variance = 3.65186378757898 PT norm = 0.669830931303414 PT2 = -1.07208056055443 rPT2 = -0.740042927493769 E+PT2 = -231.874599187210 +/- 0.000000000000000E+000 E+rPT2 = -231.542561554149 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -944.700387925851 Vee = 279.526969101237 Vecp = 0.000000000000000E+000 T = 230.491081223419 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7377 -223.50779737 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 14.691792 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. .. >>>>> [ WALL TIME: 355.639061 s ] [ CPU TIME: 20753.956123 s ] <<<<< .. * Energy of state 1 -230.8114610732771 * S^2 of state 1 0.4519534404515010E-02 * Saved determinants 10 -------------------------------------------------------------------------------- * 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 : 14.691963 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. .. >>>>> [ WALL TIME: 355.688499 s ] [ CPU TIME: 20757.413591 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 14.691963 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. .. >>>>> [ WALL TIME: 355.688877 s ] [ CPU TIME: 20757.440713 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.8114610732771 .. >>>>> [ RES MEM : 14.691963 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. .. >>>>> [ WALL TIME: 355.693525 s ] [ CPU TIME: 20757.769413 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 14.691963 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. .. >>>>> [ WALL TIME: 355.693902 s ] [ CPU TIME: 20757.796263 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 10 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3766262792050838E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7802941315 0.104 3.6099203164 0.3575299986 10.4125 9 -231.8640132466 0.00 3.6381343881 0.4230530104 10.4127 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.692570 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. .. >>>>> [ WALL TIME: 366.134173 s ] [ CPU TIME: 20870.754477 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 14.692570 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. .. >>>>> [ WALL TIME: 366.134555 s ] [ CPU TIME: 20870.782043 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.4116938139518612E-01 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.81146107 # PT2 -1.05255217 0.00000000 # rPT2 -0.73964369 0.00000000 # # E+PT2 -231.86401325 0.00000000 # E+rPT2 -231.55110476 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 4.519534404515010E-003 E = -230.811461073277 Variance = 3.63813438809578 PT norm = 0.650425253474624 PT2 = -1.05255217329037 rPT2 = -0.739643685533490 E+PT2 = -231.864013246567 +/- 0.000000000000000E+000 E+rPT2 = -231.551104758811 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -944.677725287632 Vee = 279.493614750084 Vecp = 0.000000000000000E+000 T = 230.492830489731 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7400 -247.37841754 -0.7377 -221.94099937 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 14.692608 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. .. >>>>> [ WALL TIME: 367.910952 s ] [ CPU TIME: 20887.596035 s ] <<<<< .. * Energy of state 1 -230.8233590151681 * S^2 of state 1 0.1136459873258348E-01 * Saved determinants 20 -------------------------------------------------------------------------------- * Number of unique beta determinants 13 * Number of unique alpha determinants 13 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.692703 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. .. >>>>> [ WALL TIME: 368.133107 s ] [ CPU TIME: 20903.221238 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 14.692703 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. .. >>>>> [ WALL TIME: 368.133512 s ] [ CPU TIME: 20903.250426 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.8233590151681 .. >>>>> [ RES MEM : 14.692703 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. .. >>>>> [ WALL TIME: 368.138149 s ] [ CPU TIME: 20903.582522 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 14.692703 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. .. >>>>> [ WALL TIME: 368.138526 s ] [ CPU TIME: 20903.610288 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 20 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3790057227015495E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7675850420 0.107 3.5707742929 0.3399051997 11.8863 19 -231.8484325799 0.00 3.6134309229 0.3981639688 11.8866 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.692730 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. .. >>>>> [ WALL TIME: 380.051476 s ] [ CPU TIME: 21120.548143 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 14.692730 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. .. >>>>> [ WALL TIME: 380.051856 s ] [ CPU TIME: 21120.574039 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5619895494703403E-01 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.82335902 # PT2 -1.02507356 0.00000000 # rPT2 -0.73315690 0.00000000 # # E+PT2 -231.84843258 0.00000000 # E+rPT2 -231.55651592 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 1.136459873258348E-002 E = -230.823359015168 Variance = 3.61343092287548 PT norm = 0.631002352459296 PT2 = -1.02507356472284 rPT2 = -0.733156902617012 E+PT2 = -231.848432579891 +/- 0.000000000000000E+000 E+rPT2 = -231.556515917785 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -944.717290721053 Vee = 279.492813667376 Vecp = 0.000000000000000E+000 T = 230.521299063969 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7396 -232.16810237 -0.7400 -232.65746390 -0.7377 -232.71770130 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 14.694206 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. .. >>>>> [ WALL TIME: 380.107176 s ] [ CPU TIME: 21124.229613 s ] <<<<< .. * Energy of state 1 -230.8345253168610 * S^2 of state 1 0.1309536377069451E-01 * Saved determinants 40 -------------------------------------------------------------------------------- * Number of unique beta determinants 21 * Number of unique alpha determinants 22 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.694263 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. .. >>>>> [ WALL TIME: 380.154391 s ] [ CPU TIME: 21127.444605 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 14.694263 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. .. >>>>> [ WALL TIME: 380.154772 s ] [ CPU TIME: 21127.471871 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.8345253168610 .. >>>>> [ RES MEM : 14.694263 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. .. >>>>> [ WALL TIME: 380.159642 s ] [ CPU TIME: 21127.816367 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 14.694263 GB ] [ VIRT MEM : 20.935551 GB ] <<<<< .. .. >>>>> [ WALL TIME: 380.160019 s ] [ CPU TIME: 21127.843189 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) 0.3837646096944809E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7216688048 0.147 3.4798473602 0.3077794271 13.5681 39 -231.8360591993 0.00 3.5895537856 0.3786481047 14.1661 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.694786 GB ] [ VIRT MEM : 20.935696 GB ] <<<<< .. .. >>>>> [ WALL TIME: 394.381703 s ] [ CPU TIME: 21608.079685 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 14.694786 GB ] [ VIRT MEM : 20.935696 GB ] <<<<< .. .. >>>>> [ WALL TIME: 394.382092 s ] [ CPU TIME: 21608.103063 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 0.7016966048215804E-01 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.83452532 # PT2 -1.00153388 0.00000000 # rPT2 -0.72646086 0.00000000 # # E+PT2 -231.83605920 0.00000000 # E+rPT2 -231.56098617 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 1.309536377069451E-002 E = -230.834525316861 Variance = 3.58955378564646 PT norm = 0.615343891397347 PT2 = -1.00153388241284 rPT2 = -0.726460856119109 E+PT2 = -231.836059199274 +/- 0.000000000000000E+000 E+rPT2 = -231.560986172980 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -944.759113834344 Vee = 279.499289288160 Vecp = 0.000000000000000E+000 T = 230.545480254783 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7332 -232.04596868 -0.7396 -232.10537725 -0.7400 -232.36560068 -0.7377 -232.78168222 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 14.696018 GB ] [ VIRT MEM : 20.936115 GB ] <<<<< .. .. >>>>> [ WALL TIME: 394.445417 s ] [ CPU TIME: 21611.903118 s ] <<<<< .. * Energy of state 1 -230.8453644085481 * S^2 of state 1 0.1287404408429870E-01 * Saved determinants 80 -------------------------------------------------------------------------------- * Number of unique beta determinants 38 * Number of unique alpha determinants 38 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.696304 GB ] [ VIRT MEM : 20.936283 GB ] <<<<< .. .. >>>>> [ WALL TIME: 394.494587 s ] [ CPU TIME: 21614.907538 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 14.696304 GB ] [ VIRT MEM : 20.936283 GB ] <<<<< .. .. >>>>> [ WALL TIME: 394.494966 s ] [ CPU TIME: 21614.931572 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.8453644085481 .. >>>>> [ RES MEM : 14.696304 GB ] [ VIRT MEM : 20.936283 GB ] <<<<< .. .. >>>>> [ WALL TIME: 394.499973 s ] [ CPU TIME: 21615.245766 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 14.696304 GB ] [ VIRT MEM : 20.936283 GB ] <<<<< .. .. >>>>> [ WALL TIME: 394.500359 s ] [ CPU TIME: 21615.270101 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 80 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3932823836803436E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7365743196 0.118 3.6173079840 0.2990408478 18.8756 71 -231.8081604519 0.110E-01 3.5509497831 0.3523952458 25.2108 77 -231.8259355057 0.00 3.5652991197 0.3633703393 26.0693 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.705315 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 420.624624 s ] [ CPU TIME: 22898.078488 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 14.705315 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 420.625011 s ] [ CPU TIME: 22898.103260 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8365720156947727E-01 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.84536441 # PT2 -0.98057110 0.00000000 # rPT2 -0.71922578 0.00000000 # # E+PT2 -231.82593551 0.00000000 # E+rPT2 -231.56459019 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 1.287404408429870E-002 E = -230.845364408548 Variance = 3.56529911968583 PT norm = 0.602802073075135 PT2 = -0.980571097192032 rPT2 = -0.719225781083695 E+PT2 = -231.825935505740 +/- 0.000000000000000E+000 E+rPT2 = -231.564590189632 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -944.798288450777 Vee = 279.509561984536 Vecp = 0.000000000000000E+000 T = 230.563543083153 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7265 -231.92285900 -0.7332 -231.98084713 -0.7396 -232.03933793 -0.7400 -232.20772281 -0.7377 -232.54404790 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 14.705853 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 420.690425 s ] [ CPU TIME: 22902.305219 s ] <<<<< .. * Energy of state 1 -230.8597141126068 * S^2 of state 1 0.2019853191988677E-01 * Saved determinants 160 -------------------------------------------------------------------------------- * Number of unique beta determinants 68 * Number of unique alpha determinants 68 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.705925 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 420.745962 s ] [ CPU TIME: 22905.976135 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 14.705925 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 420.746369 s ] [ CPU TIME: 22906.004535 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.8597141126068 .. >>>>> [ RES MEM : 14.705925 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 420.751339 s ] [ CPU TIME: 22906.351259 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 14.705925 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 420.751722 s ] [ CPU TIME: 22906.378384 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 160 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4123179316520691E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.6907857969 0.156 3.4992067917 0.2711934331 23.6921 68 -231.8019947045 0.923E-02 3.5320774275 0.3369913756 31.7178 80 -231.8053790114 0.788E-02 3.5334613018 0.3391871395 33.1951 117 -231.8117414815 0.545E-02 3.5281093404 0.3442636805 34.3722 130 -231.8124645399 0.494E-02 3.5282594215 0.3446701351 35.5920 137 -231.8131304920 0.469E-02 3.5276604929 0.3452102004 37.2350 140 -231.8133955138 0.460E-02 3.5274221437 0.3454251244 41.6593 151 -231.8127580443 0.450E-02 3.5266492148 0.3450155139 42.9423 154 -231.8144189513 0.00 3.5329846619 0.3452044997 42.9722 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.706017 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 463.750347 s ] [ CPU TIME: 25494.098759 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 14.706017 GB ] [ VIRT MEM : 20.943615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 463.750722 s ] [ CPU TIME: 25494.123271 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1013157507018420 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.85971411 # PT2 -0.95470484 0.00000000 # rPT2 -0.70970982 0.00000000 # # E+PT2 -231.81441895 0.00000000 # E+rPT2 -231.56942393 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 2.019853191988677E-002 E = -230.859714112607 Variance = 3.53298466186840 PT norm = 0.587541062109111 PT2 = -0.954704838740675 rPT2 = -0.709709816595858 E+PT2 = -231.814418951347 +/- 0.000000000000000E+000 E+rPT2 = -231.569423929203 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -944.790803778856 Vee = 279.479538019847 Vecp = 0.000000000000000E+000 T = 230.571732671863 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7192 -231.92992889 -0.7265 -231.92705855 -0.7332 -231.95516368 -0.7396 -231.99669642 -0.7400 -232.10790968 -0.7377 -232.35091477 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 14.715797 GB ] [ VIRT MEM : 20.945160 GB ] <<<<< .. .. >>>>> [ WALL TIME: 464.028411 s ] [ CPU TIME: 25513.189103 s ] <<<<< .. * Energy of state 1 -230.8779690100231 * S^2 of state 1 0.2117144993896382E-01 * Saved determinants 320 -------------------------------------------------------------------------------- * Number of unique beta determinants 116 * Number of unique alpha determinants 116 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.715946 GB ] [ VIRT MEM : 20.945160 GB ] <<<<< .. .. >>>>> [ WALL TIME: 466.121249 s ] [ CPU TIME: 25533.304682 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 14.715946 GB ] [ VIRT MEM : 20.945160 GB ] <<<<< .. .. >>>>> [ WALL TIME: 466.121631 s ] [ CPU TIME: 25533.332085 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.8779690100231 .. >>>>> [ RES MEM : 14.715946 GB ] [ VIRT MEM : 20.945160 GB ] <<<<< .. .. >>>>> [ WALL TIME: 466.127046 s ] [ CPU TIME: 25533.715098 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 14.715946 GB ] [ VIRT MEM : 20.945160 GB ] <<<<< .. .. >>>>> [ WALL TIME: 466.127431 s ] [ CPU TIME: 25533.742475 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 320 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4503890275955200E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.6845055736 0.144 3.4570552972 0.2553171413 29.5545 68 -231.7882216186 0.909E-02 3.5009387785 0.3143968440 32.4738 74 -231.7899078766 0.837E-02 3.5019673844 0.3152695032 33.5132 82 -231.7918310346 0.758E-02 3.4984394483 0.3168897106 34.9575 91 -231.7935904072 0.684E-02 3.4952119682 0.3183719333 36.2285 125 -231.7973911595 0.503E-02 3.4906758891 0.3212406888 38.5984 133 -231.7981267437 0.474E-02 3.4891799583 0.3218804446 39.8164 136 -231.7983802768 0.463E-02 3.4886643571 0.3221009487 41.2538 139 -231.7986228661 0.453E-02 3.4881710121 0.3223119346 45.9996 140 -231.7987014188 0.450E-02 3.4880112623 0.3223802538 48.0484 142 -231.7988552051 0.444E-02 3.4876985127 0.3225140056 51.0707 174 -231.8014471720 0.368E-02 3.4944776132 0.3235186293 52.2715 202 -231.8010771413 0.338E-02 3.4929920814 0.3233443004 54.8034 205 -231.8012021623 0.333E-02 3.4925942369 0.3234691637 56.5677 211 -231.7996628250 0.345E-02 3.4927626513 0.3223357385 62.5867 212 -231.7997097940 0.344E-02 3.4926354975 0.3223807427 64.7256 223 -231.7984281309 0.370E-02 3.4897759413 0.3218346889 66.0924 232 -231.7988652482 0.356E-02 3.4903745437 0.3220329029 69.1679 274 -231.7990822373 0.337E-02 3.4907363412 0.3221394549 70.7845 282 -231.7993206587 0.327E-02 3.4919999128 0.3221398914 72.0034 283 -231.7993570530 0.326E-02 3.4919073550 0.3221742968 76.0687 295 -231.7991591436 0.332E-02 3.4932329032 0.3219436638 77.1956 307 -231.7996103698 0.320E-02 3.4968627142 0.3218478457 78.3722 313 -231.8021303786 0.00 3.4938840627 0.3236561841 79.1414 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.716000 GB ] [ VIRT MEM : 20.945389 GB ] <<<<< .. .. >>>>> [ WALL TIME: 545.313141 s ] [ CPU TIME: 30775.868106 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 14.716000 GB ] [ VIRT MEM : 20.945389 GB ] <<<<< .. .. >>>>> [ WALL TIME: 545.313538 s ] [ CPU TIME: 30775.893771 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1233793998619995 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.87796901 # PT2 -0.92416137 0.00000000 # rPT2 -0.69818838 0.00000000 # # E+PT2 -231.80213038 0.00000000 # E+rPT2 -231.57615739 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 2.117144993896382E-002 E = -230.877969010023 Variance = 3.49388406268164 PT norm = 0.568907887161652 PT2 = -0.924161368613465 rPT2 = -0.698188381342754 E+PT2 = -231.802130378637 +/- 0.000000000000000E+000 E+rPT2 = -231.576157391366 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -944.768188721745 Vee = 279.438594694991 Vecp = 0.000000000000000E+000 T = 230.571806042191 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7097 -231.98419901 -0.7192 -231.96076741 -0.7265 -231.94995515 -0.7332 -231.96005336 -0.7396 -231.98438918 -0.7400 -232.05820702 -0.7377 -232.23150812 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 14.726875 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 545.570355 s ] [ CPU TIME: 30793.518788 s ] <<<<< .. * Energy of state 1 -230.9033466619598 * S^2 of state 1 0.2873943833914438E-01 * Saved determinants 640 -------------------------------------------------------------------------------- * Number of unique beta determinants 203 * Number of unique alpha determinants 202 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.726875 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 550.100722 s ] [ CPU TIME: 30823.580668 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 14.726875 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 550.101110 s ] [ CPU TIME: 30823.608218 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.9033466619598 .. >>>>> [ RES MEM : 14.726875 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 550.106612 s ] [ CPU TIME: 30823.991836 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 14.726875 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 550.106995 s ] [ CPU TIME: 30824.018839 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 640 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.5265312194824219E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.6526910817 0.160 3.4368422280 0.2262256879 43.4167 135 -231.7804555626 0.536E-02 3.4118067857 0.2961557943 44.7856 136 -231.7805321166 0.532E-02 3.4116710959 0.2962170556 47.2917 139 -231.7807551696 0.521E-02 3.4112757406 0.2963955508 48.9940 141 -231.7808985985 0.513E-02 3.4110215169 0.2965103279 50.6267 142 -231.7809687978 0.510E-02 3.4108970905 0.2965665040 54.0937 178 -231.7838384142 0.421E-02 3.4210914650 0.2973044878 57.0486 191 -231.7841846317 0.392E-02 3.4247997772 0.2972219666 60.4037 199 -231.7844019059 0.377E-02 3.4263720665 0.2971848318 61.5797 207 -231.7839137063 0.369E-02 3.4264916349 0.2968328710 63.3247 208 -231.7841966595 0.368E-02 3.4313082045 0.2965310336 64.8877 211 -231.7842914971 0.363E-02 3.4307685566 0.2966441564 66.0037 212 -231.7843225132 0.361E-02 3.4305920680 0.2966811525 67.1690 214 -231.7843836757 0.358E-02 3.4302440390 0.2967541075 68.6249 219 -231.7845316947 0.350E-02 3.4294017771 0.2969306651 69.7287 222 -231.7838779351 0.352E-02 3.4316913968 0.2963425030 71.2637 244 -231.7855452996 0.338E-02 3.4320127286 0.2974060032 73.9837 256 -231.7858909234 0.322E-02 3.4327299948 0.2975354709 75.3551 272 -231.7872923504 0.310E-02 3.4383835474 0.2978568188 77.7907 273 -231.7862907494 0.324E-02 3.4379352472 0.2972438650 78.9407 276 -231.7862619034 0.321E-02 3.4400521812 0.2970130909 80.5875 279 -231.7863114196 0.318E-02 3.4395500392 0.2970934591 82.4767 282 -231.7863598822 0.314E-02 3.4390585810 0.2971721174 83.6485 286 -231.7864229175 0.310E-02 3.4384193416 0.2972744281 85.0567 294 -231.7859993079 0.306E-02 3.4380386222 0.2970169459 86.1907 301 -231.7844248310 0.336E-02 3.4391813483 0.2959672065 87.2750 316 -231.7850909967 0.322E-02 3.4387998424 0.2964563867 89.7217 332 -231.7853309369 0.306E-02 3.4382993536 0.2966321120 91.2641 340 -231.7854316677 0.299E-02 3.4392206641 0.2965903417 93.3277 345 -231.7857900084 0.296E-02 3.4401251258 0.2967407713 94.7510 346 -231.7858046816 0.296E-02 3.4399899461 0.2967631602 95.8947 349 -231.7858481964 0.293E-02 3.4395890552 0.2968295571 98.5678 350 -231.7858625355 0.292E-02 3.4394569521 0.2968514365 100.2496 357 -231.7854157078 0.291E-02 3.4388115317 0.2966031264 101.3048 364 -231.7851596882 0.288E-02 3.4392763676 0.2963955426 102.3739 380 -231.7848838607 0.279E-02 3.4398404822 0.2961590222 103.7907 397 -231.7847744947 0.270E-02 3.4385947088 0.2961929989 105.2041 399 -231.7848050331 0.269E-02 3.4383679332 0.2962345745 106.3827 404 -231.7855064908 0.273E-02 3.4400926252 0.2965354942 107.5475 412 -231.7849534938 0.275E-02 3.4395955719 0.2962466295 109.0447 414 -231.7857630540 0.281E-02 3.4427379299 0.2964823372 111.6348 416 -231.7857875917 0.279E-02 3.4425005022 0.2965208227 112.7729 418 -231.7858118947 0.278E-02 3.4422653465 0.2965589400 115.2357 420 -231.7858359662 0.277E-02 3.4420324304 0.2965966943 117.1258 440 -231.7861206008 0.264E-02 3.4412914032 0.2968375592 118.7017 451 -231.7862363643 0.258E-02 3.4401221730 0.2970241390 120.1050 463 -231.7865479965 0.252E-02 3.4419840971 0.2970344938 121.8515 474 -231.7868884717 0.248E-02 3.4420514546 0.2972639459 122.9920 477 -231.7869134933 0.246E-02 3.4417451748 0.2973093760 124.0273 484 -231.7872059543 0.244E-02 3.4422165062 0.2974685180 125.3097 486 -231.7871838380 0.243E-02 3.4431359347 0.2973559604 127.3645 488 -231.7871989325 0.242E-02 3.4429319061 0.2973851873 129.1631 490 -231.7872139038 0.241E-02 3.4427295431 0.2974141757 130.4501 491 -231.7872213438 0.240E-02 3.4426289798 0.2974285813 131.5297 496 -231.7872580934 0.238E-02 3.4421322458 0.2974997381 132.6275 503 -231.7880378518 0.241E-02 3.4444130914 0.2978098772 133.7061 525 -231.7876190768 0.243E-02 3.4419023817 0.2977514637 135.0066 534 -231.7873854884 0.240E-02 3.4428449812 0.2974936528 136.3957 536 -231.7867697773 0.247E-02 3.4420744081 0.2971638484 137.4717 540 -231.7868001264 0.245E-02 3.4417135085 0.2972180964 138.5628 547 -231.7868521693 0.242E-02 3.4410946351 0.2973111214 140.0659 555 -231.7872890098 0.240E-02 3.4424033095 0.2974851790 141.2160 558 -231.7873082458 0.239E-02 3.4421395979 0.2975228250 145.6615 559 -231.7875183279 0.239E-02 3.4430664016 0.2975831891 147.2536 573 -231.7872978414 0.235E-02 3.4420373124 0.2975204194 149.0511 596 -231.7873870501 0.230E-02 3.4432037342 0.2974603386 150.0681 605 -231.7874388166 0.226E-02 3.4424621525 0.2975648724 151.2657 610 -231.7874669157 0.224E-02 3.4420596182 0.2976216139 152.3710 620 -231.7878609939 0.222E-02 3.4430615233 0.2977955647 153.3800 627 -231.7878741681 0.220E-02 3.4434012637 0.2977583535 154.4514 629 -231.7869513112 0.00 3.4369353347 0.2976427966 157.1165 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.729031 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 707.251496 s ] [ CPU TIME: 41601.140994 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 14.729031 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 707.251876 s ] [ CPU TIME: 41601.164941 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1536759567257126 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.90334666 # PT2 -0.88360465 0.00000000 # rPT2 -0.68093057 0.00000000 # # E+PT2 -231.78695131 0.00000000 # E+rPT2 -231.58427723 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 2.873943833914438E-002 E = -230.903346661960 Variance = 3.43693533472917 PT norm = 0.545566491430256 PT2 = -0.883604649240632 rPT2 = -0.680930570088463 E+PT2 = -231.786951311200 +/- 0.000000000000000E+000 E+rPT2 = -231.584277232048 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -944.732724234958 Vee = 279.374109998756 Vecp = 0.000000000000000E+000 T = 230.575448599703 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6982 -231.90465666 -0.7097 -231.93347833 -0.7192 -231.93737384 -0.7265 -231.93693541 -0.7332 -231.94497038 -0.7396 -231.96193067 -0.7400 -232.01052650 =========== =================== * Number of unique alpha determinants 390 * Number of unique beta determinants 390 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 14.729748 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 707.364542 s ] [ CPU TIME: 41608.426265 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 14.729748 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 707.365678 s ] [ CPU TIME: 41608.502363 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 14.729748 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 707.366999 s ] [ CPU TIME: 41608.590593 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 14.729748 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 707.367793 s ] [ CPU TIME: 41608.643570 s ] <<<<< .. .. >>>>> [ RES MEM : 14.729748 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 707.368160 s ] [ CPU TIME: 41608.667940 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1280 * Number of threads for diagonalization 72 * Memory(Gb) 0.3603484481573105E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -230.9034513178 0.028772 0.198E-01 2 -230.9367089743 0.034328 0.150E-02 3 -230.9370668810 0.033741 0.487E-04 4 -230.9371075903 0.034326 0.114E-05 5 -230.9371090144 0.034290 0.380E-07 6 -230.9371090612 0.034282 0.134E-08 7 -230.9371090630 0.034283 0.345E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 14.730194 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 707.469126 s ] [ CPU TIME: 41615.415725 s ] <<<<< .. .. >>>>> [ RES MEM : 14.730194 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 707.469839 s ] [ CPU TIME: 41615.464324 s ] <<<<< .. * Energy of state 1 -230.9371090629882 * S^2 of state 1 0.3428312888719911E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.730350 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 707.568812 s ] [ CPU TIME: 41620.566318 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 14.730350 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 707.569199 s ] [ CPU TIME: 41620.592373 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 57 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.9371090629882 .. >>>>> [ RES MEM : 14.730350 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 707.580736 s ] [ CPU TIME: 41621.360409 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 14.730350 GB ] [ VIRT MEM : 20.953033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 707.581111 s ] [ CPU TIME: 41621.385686 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 57 * pt2_n_tasks_max 1 * Number of tasks 1280 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.6788322925567628E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7707499223 0.588E-03 3.3644941932 0.2669088599 77.9976 5 -231.7710119880 0.301E-03 3.3657763708 0.2669716573 89.9845 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.731003 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< .. .. >>>>> [ WALL TIME: 801.850599 s ] [ CPU TIME: 47947.659098 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 14.731003 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< .. .. >>>>> [ WALL TIME: 801.850980 s ] [ CPU TIME: 47947.683222 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 57 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1929961473318369 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.93710906 # PT2 -0.83390293 0.00030147 # rPT2 -0.65818594 0.00023794 # # E+PT2 -231.77101199 0.00030147 # E+rPT2 -231.59529500 0.00023794 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 3.428312888719911E-002 E = -230.937109062988 Variance = 3.36577637080642 PT norm = 0.516693000976684 PT2 = -0.833902925053392 rPT2 = -0.658185935159707 E+PT2 = -231.771011988042 +/- 3.014682277508920E-004 E+rPT2 = -231.595294998148 +/- 2.379439398062501E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -944.710950751734 Vee = 279.298271393517 Vecp = 0.000000000000000E+000 T = 230.595751320689 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6809 -231.91412793 -0.6982 -231.91034339 -0.7097 -231.92224871 -0.7192 -231.92654820 -0.7265 -231.92805132 -0.7332 -231.93389991 -0.7396 -231.94544658 =========== =================== * Number of unique alpha determinants 661 * Number of unique beta determinants 661 .. >>>>> [ RES MEM : 14.731327 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< .. .. >>>>> [ WALL TIME: 801.924410 s ] [ CPU TIME: 47952.322888 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2560 * Number of threads for diagonalization 72 * Memory(Gb) 0.6537728011608124E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -230.9371212359 0.034226 0.218E-01 2 -230.9773362703 0.043888 0.207E-02 3 -230.9778824505 0.042910 0.584E-04 4 -230.9779456522 0.043639 0.192E-05 5 -230.9779483497 0.043633 0.759E-07 6 -230.9779484501 0.043634 0.230E-08 7 -230.9779484535 0.043633 0.588E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 14.731476 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< .. .. >>>>> [ WALL TIME: 801.999108 s ] [ CPU TIME: 47957.394345 s ] <<<<< .. .. >>>>> [ RES MEM : 14.731476 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< .. .. >>>>> [ WALL TIME: 801.999520 s ] [ CPU TIME: 47957.423860 s ] <<<<< .. * Energy of state 1 -230.9779484535161 * S^2 of state 1 0.4363327944042225E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.731747 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< .. .. >>>>> [ WALL TIME: 802.138665 s ] [ CPU TIME: 47964.058864 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 14.731747 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< .. .. >>>>> [ WALL TIME: 802.139053 s ] [ CPU TIME: 47964.086645 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 73 * pt2_n_tasks_max 1 * PT2 Energy denominator -230.9779484535161 .. >>>>> [ RES MEM : 14.731747 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< .. .. >>>>> [ WALL TIME: 802.149200 s ] [ CPU TIME: 47964.803151 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 14.731747 GB ] [ VIRT MEM : 20.949970 GB ] <<<<< .. .. >>>>> [ WALL TIME: 802.149586 s ] [ CPU TIME: 47964.830715 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 73 * pt2_n_tasks_max 1 * Number of tasks 2560 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.9834058284759521E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7546856394 0.105E-02 3.2716906600 0.2348388243 140.7898 7 -231.7553494879 0.500E-03 3.2752794227 0.2349747422 144.4148 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.787785 GB ] [ VIRT MEM : 21.000820 GB ] <<<<< .. .. >>>>> [ WALL TIME: 957.233273 s ] [ CPU TIME: 58419.148772 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 14.787785 GB ] [ VIRT MEM : 21.000820 GB ] <<<<< .. .. >>>>> [ WALL TIME: 957.233662 s ] [ CPU TIME: 58419.173747 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 73 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2395042086615218 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -230.97794845 # PT2 -0.77740103 0.00050040 # rPT2 -0.62948740 0.00040519 # # E+PT2 -231.75534949 0.00050040 # E+rPT2 -231.60743585 0.00040519 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 4.363327944042225E-002 E = -230.977948453516 Variance = 3.27527942273172 PT norm = 0.484741933617599 PT2 = -0.777401034346233 rPT2 = -0.629487395796247 E+PT2 = -231.755349487862 +/- 5.003981711130767E-004 E+rPT2 = -231.607435849312 +/- 4.051889921397838E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -944.678058756244 Vee = 279.214123641218 Vecp = 0.000000000000000E+000 T = 230.606167686970 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6582 -231.87373905 -0.6809 -231.89031423 -0.6982 -231.89536859 -0.7097 -231.90468669 -0.7192 -231.90984599 -0.7265 -231.91279581 -0.7332 -231.91793985 =========== =================== * Number of unique alpha determinants 1141 * Number of unique beta determinants 1142 .. >>>>> [ RES MEM : 14.788593 GB ] [ VIRT MEM : 21.000820 GB ] <<<<< .. .. >>>>> [ WALL TIME: 957.326913 s ] [ CPU TIME: 58425.151936 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5120 * Number of threads for diagonalization 72 * Memory(Gb) 0.1212784275412560E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -230.9779916222 0.043661 0.245E-01 2 -231.0278373676 0.047104 0.170E-02 3 -231.0284068561 0.045796 0.617E-04 4 -231.0284732382 0.046489 0.222E-05 5 -231.0284764466 0.046518 0.134E-06 6 -231.0284766156 0.046505 0.474E-08 7 -231.0284766226 0.046505 0.138E-09 8 -231.0284766228 0.046505 0.271E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 14.795517 GB ] [ VIRT MEM : 21.006577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 957.464318 s ] [ CPU TIME: 58434.680348 s ] <<<<< .. .. >>>>> [ RES MEM : 14.794201 GB ] [ VIRT MEM : 21.004276 GB ] <<<<< .. .. >>>>> [ WALL TIME: 957.464906 s ] [ CPU TIME: 58434.722047 s ] <<<<< .. * Energy of state 1 -231.0284766227665 * S^2 of state 1 0.4650455952954469E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.794197 GB ] [ VIRT MEM : 21.004322 GB ] <<<<< .. .. >>>>> [ WALL TIME: 959.193159 s ] [ CPU TIME: 58456.139666 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 14.794197 GB ] [ VIRT MEM : 21.004322 GB ] <<<<< .. .. >>>>> [ WALL TIME: 959.193558 s ] [ CPU TIME: 58456.168548 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 91 * pt2_n_tasks_max 1 * PT2 Energy denominator -231.0284766227665 .. >>>>> [ RES MEM : 14.794022 GB ] [ VIRT MEM : 21.006474 GB ] <<<<< .. .. >>>>> [ WALL TIME: 959.204483 s ] [ CPU TIME: 58456.930088 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 14.794022 GB ] [ VIRT MEM : 21.006474 GB ] <<<<< .. .. >>>>> [ WALL TIME: 959.204878 s ] [ CPU TIME: 58456.957911 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 91 * pt2_n_tasks_max 1 * Number of tasks 5120 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1592548727989197 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7420565459 0.101E-02 3.1650274552 0.2014108193 288.5676 13 -231.7416474982 0.289E-03 3.1627641501 0.2013554895 292.9928 14 -231.7417697387 0.295E-03 3.1633447300 0.2013840029 304.3536 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.940746 GB ] [ VIRT MEM : 21.137814 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1263.595694 s ] [ CPU TIME: 80289.553460 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 14.940746 GB ] [ VIRT MEM : 21.137814 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1263.596091 s ] [ CPU TIME: 80289.582331 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 91 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2952803913029570 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.02847662 # PT2 -0.71329312 0.00029516 # rPT2 -0.59372616 0.00024568 # # E+PT2 -231.74176974 0.00029516 # E+rPT2 -231.62220279 0.00024568 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 4.650455952954469E-002 E = -231.028476622766 Variance = 3.16334472996741 PT norm = 0.448758290010003 PT2 = -0.713293115961401 rPT2 = -0.593726164380146 E+PT2 = -231.741769738728 +/- 2.951618401568514E-004 E+rPT2 = -231.622202787147 +/- 2.456848430276963E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -944.759703377400 Vee = 279.197140081013 Vecp = 0.000000000000000E+000 T = 230.654267699081 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6295 -231.86737100 -0.6582 -231.86998478 -0.6809 -231.87922361 -0.6982 -231.88437817 -0.7097 -231.89145014 -0.7192 -231.89615632 -0.7265 -231.89931334 =========== =================== * Number of unique alpha determinants 1962 * Number of unique beta determinants 1962 .. >>>>> [ RES MEM : 14.942505 GB ] [ VIRT MEM : 21.137814 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1263.696745 s ] [ CPU TIME: 80296.689766 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10240 * Number of threads for diagonalization 72 * Memory(Gb) 0.2266005799174309E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -231.0285068536 0.046517 0.259E-01 2 -231.0896397667 0.049636 0.176E-02 3 -231.0903444306 0.048163 0.624E-04 4 -231.0904217738 0.048697 0.213E-05 5 -231.0904252809 0.048682 0.107E-06 6 -231.0904254553 0.048676 0.324E-08 7 -231.0904254608 0.048678 0.878E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 14.953392 GB ] [ VIRT MEM : 21.149292 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1263.929042 s ] [ CPU TIME: 80313.374168 s ] <<<<< .. .. >>>>> [ RES MEM : 14.950966 GB ] [ VIRT MEM : 21.144703 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1263.929830 s ] [ CPU TIME: 80313.431261 s ] <<<<< .. * Energy of state 1 -231.0904254608141 * S^2 of state 1 0.4867818463235948E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.945786 GB ] [ VIRT MEM : 21.137814 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1281.649248 s ] [ CPU TIME: 80342.168243 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 14.945786 GB ] [ VIRT MEM : 21.137814 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1281.649661 s ] [ CPU TIME: 80342.198379 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 * PT2 Energy denominator -231.0904254608141 .. >>>>> [ RES MEM : 14.947758 GB ] [ VIRT MEM : 21.140888 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1281.661890 s ] [ CPU TIME: 80343.076046 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 14.947758 GB ] [ VIRT MEM : 21.140888 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1281.662308 s ] [ CPU TIME: 80343.106144 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 * Number of tasks 10743 * Number of fragmented tasks 503 * Number of threads for PT2 72 * Memory (Gb) 0.2811194241046905 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7319926399 0.844E-03 3.0146436990 0.1681618946 279.8091 7 -231.7308576196 0.553E-03 3.0088010670 0.1678873484 301.6087 9 -231.7314187782 0.552E-03 3.0118614403 0.1680035358 342.9021 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 15.139336 GB ] [ VIRT MEM : 21.307896 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1624.617900 s ] [ CPU TIME: 104946.069289 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 15.139336 GB ] [ VIRT MEM : 21.307896 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1624.618321 s ] [ CPU TIME: 104946.099335 s ] <<<<< .. * Number of selectors 10240 * 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 0.3614615088796458 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.09042546 # PT2 -0.64114130 0.00054007 # rPT2 -0.54890572 0.00046237 # # E+PT2 -231.73156676 0.00054007 # E+rPT2 -231.63933118 0.00046237 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 4.867818463235948E-002 E = -231.090425460814 Variance = 3.01253238818594 PT norm = 0.409921165883213 PT2 = -0.641141296081175 rPT2 = -0.548905723926155 E+PT2 = -231.731566756895 +/- 5.400689306571093E-004 E+rPT2 = -231.639331184740 +/- 4.623737843191924E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -944.704291336091 Vee = 279.060433851865 Vecp = 0.000000000000000E+000 T = 230.673613048872 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5937 -231.84909877 -0.6295 -231.85646477 -0.6582 -231.86092509 -0.6809 -231.86788430 -0.6982 -231.87274215 -0.7097 -231.87842662 -0.7192 -231.88261378 =========== =================== * Number of unique alpha determinants 3335 * Number of unique beta determinants 3335 .. >>>>> [ RES MEM : 15.142372 GB ] [ VIRT MEM : 21.307896 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1624.855912 s ] [ CPU TIME: 104962.895606 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20480 * Number of threads for diagonalization 72 * Memory(Gb) 0.4250603914260864E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -231.0904354930 0.048664 0.264E-01 2 -231.1611224775 0.051028 0.165E-02 3 -231.1619018836 0.049407 0.561E-04 4 -231.1619813792 0.049875 0.168E-05 5 -231.1619844102 0.049872 0.991E-07 6 -231.1619845731 0.049862 0.317E-08 7 -231.1619845789 0.049864 0.786E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 15.161816 GB ] [ VIRT MEM : 21.331047 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1625.547968 s ] [ CPU TIME: 105012.584030 s ] <<<<< .. .. >>>>> [ RES MEM : 15.145348 GB ] [ VIRT MEM : 21.307896 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1625.550398 s ] [ CPU TIME: 105012.759084 s ] <<<<< .. * Energy of state 1 -231.1619845789137 * S^2 of state 1 0.4986367235871642E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 15.147823 GB ] [ VIRT MEM : 21.307896 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1626.252666 s ] [ CPU TIME: 105042.999413 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 15.147823 GB ] [ VIRT MEM : 21.307896 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1626.253099 s ] [ CPU TIME: 105043.030851 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * PT2 Energy denominator -231.1619845789137 .. >>>>> [ RES MEM : 15.153683 GB ] [ VIRT MEM : 21.314022 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1626.270173 s ] [ CPU TIME: 105044.255692 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 15.153683 GB ] [ VIRT MEM : 21.314022 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1626.270609 s ] [ CPU TIME: 105044.287700 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * Number of tasks 21924 * Number of fragmented tasks 722 * Number of threads for PT2 72 * Memory (Gb) 0.5248112142086029 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7247484401 0.531E-03 2.8237581546 0.1358404821 369.2165 9 -231.7240256633 0.544E-03 2.8218758985 0.1356386240 378.7801 11 -231.7239569520 0.541E-03 2.8214009892 0.1356325250 408.1214 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 15.524757 GB ] [ VIRT MEM : 21.622913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2081.338251 s ] [ CPU TIME: 137694.889164 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 15.524757 GB ] [ VIRT MEM : 21.622913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2081.338684 s ] [ CPU TIME: 137694.920640 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.4358295278293893 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.16198458 # PT2 -0.56197237 0.00054149 # rPT2 -0.49485407 0.00047682 # # E+PT2 -231.72395695 0.00054149 # E+rPT2 -231.65683865 0.00047682 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 4.986367235871642E-002 E = -231.161984578914 Variance = 2.82140098924595 PT norm = 0.368283213033700 PT2 = -0.561972373045234 rPT2 = -0.494854066498346 E+PT2 = -231.723956951959 +/- 5.414868617338617E-004 E+rPT2 = -231.656838645412 +/- 4.768152107414370E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -944.697409385579 Vee = 278.947894041983 Vecp = 0.000000000000000E+000 T = 230.707711790143 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5489 -231.81712306 -0.5937 -231.83017758 -0.6295 -231.83925411 -0.6582 -231.84540900 -0.6809 -231.85201982 -0.6982 -231.85701682 -0.7097 -231.86210945 =========== =================== * Number of unique alpha determinants 5769 * Number of unique beta determinants 5769 .. >>>>> [ RES MEM : 15.532085 GB ] [ VIRT MEM : 21.622913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2081.891150 s ] [ CPU TIME: 137734.042236 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 40960 * Number of threads for diagonalization 72 * Memory(Gb) 0.8077419549226761E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -231.1619858661 0.049864 0.260E-01 2 -231.2413709113 0.046156 0.154E-02 3 -231.2422206106 0.044406 0.539E-04 4 -231.2423066862 0.044546 0.120E-05 5 -231.2423089974 0.044507 0.498E-07 6 -231.2423090883 0.044500 0.152E-08 7 -231.2423090913 0.044501 0.505E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 15.565060 GB ] [ VIRT MEM : 21.669312 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2084.309283 s ] [ CPU TIME: 137907.701929 s ] <<<<< .. .. >>>>> [ RES MEM : 15.550537 GB ] [ VIRT MEM : 21.641472 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2084.311710 s ] [ CPU TIME: 137907.876581 s ] <<<<< .. * Energy of state 1 -231.2423090912785 * S^2 of state 1 0.4450105338018913E-01 * Saved determinants 40960 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 15.535999 GB ] [ VIRT MEM : 21.622913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2085.328333 s ] [ CPU TIME: 137947.572443 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 15.535999 GB ] [ VIRT MEM : 21.622913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2085.328818 s ] [ CPU TIME: 137947.607864 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * PT2 Energy denominator -231.2423090912785 .. >>>>> [ RES MEM : 15.547523 GB ] [ VIRT MEM : 21.635143 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2085.353635 s ] [ CPU TIME: 137949.389126 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 15.547523 GB ] [ VIRT MEM : 21.635143 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2085.354113 s ] [ CPU TIME: 137949.423972 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * Number of tasks 57935 * Number of fragmented tasks 13849 * Number of threads for PT2 72 * Memory (Gb) 1.012194794416428 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7245277855 0.150E-02 2.6060307234 0.1063633113 449.4809 8 -231.7220985022 0.989E-03 2.5925691714 0.1058284952 495.1139 12 -231.7214977744 0.942E-03 2.5886092668 0.1057220374 566.5625 13 -231.7215648950 0.868E-03 2.5888482975 0.1057359268 614.5912 15 -231.7214118639 0.705E-03 2.5889744478 0.1056731785 636.1117 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.282921 GB ] [ VIRT MEM : 22.265869 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2721.679491 s ] [ CPU TIME: 183601.931716 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 16.282921 GB ] [ VIRT MEM : 22.265869 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2721.679968 s ] [ CPU TIME: 183601.966015 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5164696760228110 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.24230909 # PT2 -0.47884541 0.00070906 # rPT2 -0.43310210 0.00064132 # # E+PT2 -231.72115450 0.00070906 # E+rPT2 -231.67541120 0.00064132 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 4.450105338018913E-002 E = -231.242309091279 Variance = 2.58771147535243 PT norm = 0.324988962303448 PT2 = -0.478845406665644 rPT2 = -0.433102104153868 E+PT2 = -231.721154497944 +/- 7.090556311021245E-004 E+rPT2 = -231.675411195432 +/- 6.413207300679155E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -944.740751925222 Vee = 278.842368104876 Vecp = 0.000000000000000E+000 T = 230.776255754528 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4949 -231.80567119 -0.5489 -231.81044619 -0.5937 -231.81890418 -0.6295 -231.82633511 -0.6582 -231.83208848 -0.6809 -231.83786401 -0.6982 -231.84247404 =========== =================== * Number of unique alpha determinants 10367 * Number of unique beta determinants 10366 .. >>>>> [ RES MEM : 16.294209 GB ] [ VIRT MEM : 22.265869 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2723.008935 s ] [ CPU TIME: 183697.255060 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 81920 * Number of threads for diagonalization 72 * Memory(Gb) 0.1560783684253693 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -231.2423098254 0.044502 0.239E-01 2 -231.3265996294 0.037294 0.137E-02 3 -231.3274607817 0.035918 0.468E-04 4 -231.3275454794 0.035960 0.102E-05 5 -231.3275476959 0.035927 0.425E-07 6 -231.3275477792 0.035920 0.147E-08 7 -231.3275477822 0.035920 0.491E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 16.370739 GB ] [ VIRT MEM : 22.368465 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2731.731855 s ] [ CPU TIME: 184323.710757 s ] <<<<< .. .. >>>>> [ RES MEM : 16.341518 GB ] [ VIRT MEM : 22.312794 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2731.735914 s ] [ CPU TIME: 184324.002760 s ] <<<<< .. * Energy of state 1 -231.3275477821930 * S^2 of state 1 0.3592012625569080E-01 * Saved determinants 81920 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.299896 GB ] [ VIRT MEM : 22.268322 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2733.494092 s ] [ CPU TIME: 184380.142985 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 16.299896 GB ] [ VIRT MEM : 22.268322 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2733.494690 s ] [ CPU TIME: 184380.186287 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * PT2 Energy denominator -231.3275477821930 .. >>>>> [ RES MEM : 16.324089 GB ] [ VIRT MEM : 22.291267 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2733.538514 s ] [ CPU TIME: 184383.332994 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 16.324089 GB ] [ VIRT MEM : 22.291267 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2733.539092 s ] [ CPU TIME: 184383.374884 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * Number of tasks 138204 * Number of fragmented tasks 23789 * Number of threads for PT2 72 * Memory (Gb) 1.986961954832077 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7226552041 0.551E-03 2.3066816929 0.0794747584 547.1449 8 -231.7240414703 0.609E-03 2.3158085649 0.0796410796 577.3935 9 -231.7239592334 0.541E-03 2.3156231136 0.0796082651 635.5716 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.032249 GB ] [ VIRT MEM : 22.761818 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3369.536526 s ] [ CPU TIME: 229998.436664 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 17.032249 GB ] [ VIRT MEM : 22.761818 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3369.537105 s ] [ CPU TIME: 229998.477612 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5986804624613298 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.32754778 # PT2 -0.39647452 0.00048636 # rPT2 -0.36724238 0.00045050 # # E+PT2 -231.72402230 0.00048636 # E+rPT2 -231.69479017 0.00045050 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 3.592012625569080E-002 E = -231.327547782193 Variance = 2.31676351681726 PT norm = 0.282132975737321 PT2 = -0.396474515375428 rPT2 = -0.367242383051614 E+PT2 = -231.724022297568 +/- 4.863591819671611E-004 E+rPT2 = -231.694790165245 +/- 4.504998381435018E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -944.905550898375 Vee = 278.806116645912 Vecp = 0.000000000000000E+000 T = 230.892067495730 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4331 -231.80284983 -0.4949 -231.80406163 -0.5489 -231.80699332 -0.5937 -231.81252684 -0.6295 -231.81805254 -0.6582 -231.82273431 -0.6809 -231.82742462 =========== =================== * Number of unique beta determinants 19276 * Number of unique alpha determinants 19277 .. >>>>> [ RES MEM : 17.024704 GB ] [ VIRT MEM : 22.750076 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3374.866075 s ] [ CPU TIME: 230379.636773 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 163840 * Number of threads for diagonalization 72 * Memory(Gb) 0.3053815588355064 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -231.3275498550 0.035919 0.202E-01 2 -231.4101068289 0.025752 0.108E-02 3 -231.4108893855 0.024771 0.420E-04 4 -231.4109721450 0.024716 0.946E-06 5 -231.4109743513 0.024684 0.425E-07 6 -231.4109744384 0.024677 0.172E-08 7 -231.4109744421 0.024677 0.594E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 17.188595 GB ] [ VIRT MEM : 22.968754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3410.616288 s ] [ CPU TIME: 232931.236171 s ] <<<<< .. .. >>>>> [ RES MEM : 17.130230 GB ] [ VIRT MEM : 22.857906 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3410.624607 s ] [ CPU TIME: 232931.834433 s ] <<<<< .. * Energy of state 1 -231.4109744420689 * S^2 of state 1 0.2467651947380444E-01 * Saved determinants 163840 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.063885 GB ] [ VIRT MEM : 22.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3413.849984 s ] [ CPU TIME: 233008.510234 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 17.063885 GB ] [ VIRT MEM : 22.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3413.850799 s ] [ CPU TIME: 233008.569053 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 * PT2 Energy denominator -231.4109744420689 .. >>>>> [ RES MEM : 17.084152 GB ] [ VIRT MEM : 22.806137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3413.951949 s ] [ CPU TIME: 233015.833382 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 17.084152 GB ] [ VIRT MEM : 22.806137 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3413.952753 s ] [ CPU TIME: 233015.891524 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 * Number of tasks 304293 * Number of fragmented tasks 38411 * Number of threads for PT2 72 * Memory (Gb) 3.936496275663376 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7284921017 0.170E-02 2.0052927861 0.0582740872 583.8462 4 -231.7288848935 0.118E-02 2.0074983564 0.0583758910 585.7008 5 -231.7288169705 0.895E-03 2.0057460556 0.0583911521 659.9001 6 -231.7298539490 0.131E-02 2.0100817985 0.0586378229 749.5891 7 -231.7292141925 0.128E-02 2.0058279578 0.0585353665 821.1889 8 -231.7289206723 0.114E-02 2.0039474545 0.0584829834 849.9910 9 -231.7283620012 0.115E-02 1.9978738545 0.0584438437 888.3722 11 -231.7280622478 0.965E-03 1.9957729566 0.0584138497 990.3104 12 -231.7281145466 0.880E-03 1.9967201847 0.0584141991 1088.8891 13 -231.7277270934 0.926E-03 1.9933011632 0.0583651491 1115.4144 14 -231.7277624246 0.856E-03 1.9936959652 0.0583660151 1185.6743 15 -231.7280823383 0.860E-03 1.9954385699 0.0584451133 1270.2630 17 -231.7279868645 0.828E-03 1.9932741790 0.0584551055 1325.3103 18 -231.7279592453 0.781E-03 1.9935275027 0.0584300361 1504.1972 20 -231.7278626322 0.703E-03 1.9936915258 0.0583856088 1526.9071 22 -231.7280468881 0.708E-03 1.9956683192 0.0583818418 1610.0353 23 -231.7280473047 0.676E-03 1.9953266058 0.0583902266 1636.2951 24 -231.7280457027 0.647E-03 1.9948614627 0.0584077798 1765.7491 25 -231.7279663216 0.626E-03 1.9948152582 0.0583779729 1772.5928 26 -231.7279397219 0.602E-03 1.9953285089 0.0583545161 1776.8160 27 -231.7279191993 0.579E-03 1.9949516864 0.0583555078 1902.3851 28 -231.7280635699 0.576E-03 1.9959453808 0.0583743843 1916.3343 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 19.144638 GB ] [ VIRT MEM : 24.406712 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5331.245545 s ] [ CPU TIME: 370534.297948 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 19.144638 GB ] [ VIRT MEM : 24.406712 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5331.246336 s ] [ CPU TIME: 370534.354342 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.6781509558690931 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.41097444 # PT2 -0.31708913 0.00057641 # rPT2 -0.29960015 0.00054462 # # E+PT2 -231.72806357 0.00057641 # E+rPT2 -231.71057460 0.00054462 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 2.467651947380444E-002 E = -231.410974442069 Variance = 1.99594538080457 PT norm = 0.241607914418832 PT2 = -0.317089127785155 rPT2 = -0.299600153297298 E+PT2 = -231.728063569854 +/- 5.764144721835551E-004 E+rPT2 = -231.710574595366 +/- 5.446224707710060E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.089071126095 Vee = 278.788585030528 Vecp = 0.000000000000000E+000 T = 231.009692678959 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3672 -231.78048680 -0.4331 -231.79011467 -0.4949 -231.79478311 -0.5489 -231.79865946 -0.5937 -231.80352141 -0.6295 -231.80826731 -0.6582 -231.81238783 =========== =================== * Number of unique beta determinants 36727 * Number of unique alpha determinants 36724 .. >>>>> [ RES MEM : 19.068203 GB ] [ VIRT MEM : 24.327610 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5353.123173 s ] [ CPU TIME: 372085.404673 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 327680 * Number of threads for diagonalization 72 * Memory(Gb) 0.6022994518280029 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -231.4109746261 0.024677 0.151E-01 2 -231.4840868056 0.014250 0.744E-03 3 -231.4846969882 0.013764 0.337E-04 4 -231.4847675581 0.013710 0.808E-06 5 -231.4847694648 0.013690 0.426E-07 6 -231.4847695519 0.013686 0.163E-08 7 -231.4847695557 0.013685 0.559E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 19.319839 GB ] [ VIRT MEM : 24.719215 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5501.040969 s ] [ CPU TIME: 382580.850540 s ] <<<<< .. .. >>>>> [ RES MEM : 19.056202 GB ] [ VIRT MEM : 24.351528 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5501.073415 s ] [ CPU TIME: 382583.181094 s ] <<<<< .. * Energy of state 1 -231.4847695556958 * S^2 of state 1 0.1368540238135477E-01 * Saved determinants 327680 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 19.010403 GB ] [ VIRT MEM : 24.300240 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5507.292554 s ] [ CPU TIME: 382701.472140 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 19.010403 GB ] [ VIRT MEM : 24.300240 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5507.293753 s ] [ CPU TIME: 382701.558594 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 * PT2 Energy denominator -231.4847695556958 .. >>>>> [ RES MEM : 19.107067 GB ] [ VIRT MEM : 24.397919 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5507.504337 s ] [ CPU TIME: 382716.682153 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 19.107067 GB ] [ VIRT MEM : 24.397919 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5507.505492 s ] [ CPU TIME: 382716.765525 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 * Number of tasks 622680 * Number of fragmented tasks 56761 * Number of threads for PT2 72 * Memory (Gb) 7.835564917325973 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7337877428 0.841E-03 1.6640632138 0.0429588189 820.1091 4 -231.7336838960 0.576E-03 1.6670989085 0.0428495030 910.4368 5 -231.7336289218 0.439E-03 1.6680794585 0.0428015175 1342.0838 6 -231.7338922097 0.450E-03 1.6688469757 0.0428360060 1344.4809 8 -231.7338164173 0.909E-03 1.6688928630 0.0427904350 1786.7672 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 24.458195 GB ] [ VIRT MEM : 28.855938 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7296.046479 s ] [ CPU TIME: 510994.225427 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 24.458195 GB ] [ VIRT MEM : 28.855938 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7296.047651 s ] [ CPU TIME: 510994.309755 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7459489678855602 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.48476956 # PT2 -0.25046107 0.00105108 # rPT2 -0.24012756 0.00100772 # # E+PT2 -231.73523062 0.00105108 # E+rPT2 -231.72489711 0.00100772 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 1.368540238135477E-002 E = -231.484769555696 Variance = 1.67822214957898 PT norm = 0.207445018560697 PT2 = -0.250461069057116 rPT2 = -0.240127555338500 E+PT2 = -231.735230624753 +/- 1.051084390138922E-003 E+rPT2 = -231.724897111034 +/- 1.007718788427596E-003 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.269603017978 Vee = 278.788918739368 Vecp = 0.000000000000000E+000 T = 231.116095748374 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2996 -231.78272594 -0.3672 -231.78166803 -0.4331 -231.78657101 -0.4949 -231.79026635 -0.5489 -231.79359527 -0.5937 -231.79755341 -0.6295 -231.80145838 =========== =================== * Number of unique beta determinants 73618 * Number of unique alpha determinants 73708 .. >>>>> [ RES MEM : 24.434311 GB ] [ VIRT MEM : 28.834579 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7378.173243 s ] [ CPU TIME: 516699.442451 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 655360 * Number of threads for diagonalization 72 * Memory(Gb) 1.205631840974092 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -231.4847697751 0.013685 0.948E-02 2 -231.5387976195 0.006049 0.360E-03 3 -231.5391528733 0.005884 0.242E-04 4 -231.5391987492 0.005857 0.716E-06 5 -231.5392003143 0.005855 0.446E-07 6 -231.5392004090 0.005852 0.177E-08 7 -231.5392004132 0.005852 0.634E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 24.908371 GB ] [ VIRT MEM : 29.552841 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7954.353749 s ] [ CPU TIME: 556651.802393 s ] <<<<< .. .. >>>>> [ RES MEM : 24.381069 GB ] [ VIRT MEM : 28.818943 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7954.419433 s ] [ CPU TIME: 556656.520494 s ] <<<<< .. * Energy of state 1 -231.5392004132487 * S^2 of state 1 0.5851830922784007E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 24.191154 GB ] [ VIRT MEM : 28.625065 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7966.678781 s ] [ CPU TIME: 556854.320392 s ] <<<<< .. * Number of generators 655360 .. >>>>> [ RES MEM : 24.191154 GB ] [ VIRT MEM : 28.625065 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7966.680718 s ] [ CPU TIME: 556854.459712 s ] <<<<< .. * Number of selectors 655360 * Number of comb teeth 100 * pt2_n_tasks_max 66 * PT2 Energy denominator -231.5392004132487 .. >>>>> [ RES MEM : 24.378609 GB ] [ VIRT MEM : 28.816967 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7967.079090 s ] [ CPU TIME: 556883.071661 s ] <<<<< .. * Number of generators 655360 .. >>>>> [ RES MEM : 24.378609 GB ] [ VIRT MEM : 28.816967 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7967.080984 s ] [ CPU TIME: 556883.208041 s ] <<<<< .. * Number of selectors 655360 * Number of comb teeth 100 * pt2_n_tasks_max 66 * Number of tasks 1335762 * Number of fragmented tasks 74166 * Number of threads for PT2 72 * Memory (Gb) 15.63373897671699 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7383326008 0.625E-02 1.3839389324 0.0329702577 1764.9195 5 -231.7382620146 0.346E-02 1.3844257431 0.0329944393 1878.8552 6 -231.7388361560 0.285E-02 1.3921748809 0.0330306569 3365.7106 15 -231.7377901748 0.140E-02 1.3874834051 0.0327794239 3443.3923 18 -231.7375467198 0.119E-02 1.3852091134 0.0327434044 3891.9830 20 -231.7374053811 0.108E-02 1.3850257618 0.0327029705 4198.2242 24 -231.7374185059 0.921E-03 1.3838285045 0.0327534208 4323.7382 25 -231.7374770157 0.885E-03 1.3838702576 0.0327776320 4441.4292 26 -231.7374056068 0.853E-03 1.3833055437 0.0327649928 4754.7252 27 -231.7371303633 0.807E-03 1.3815243303 0.0327074337 4987.4122 29 -231.7371920053 0.754E-03 1.3815376664 0.0327246514 5041.9192 30 -231.7371867878 0.728E-03 1.3819137480 0.0327158534 5243.8101 31 -231.7371753437 0.704E-03 1.3820258637 0.0327093133 5905.7756 34 -231.7374339422 0.669E-03 1.3842038450 0.0327360113 6036.3714 36 -231.7376606279 0.651E-03 1.3864725919 0.0327538977 6135.0406 37 -231.7376690053 0.633E-03 1.3861589847 0.0327632330 6245.8232 38 -231.7376528610 0.616E-03 1.3865174538 0.0327514850 6305.3474 39 -231.7376950055 0.602E-03 1.3864033988 0.0327602699 6410.4262 40 -231.7377258833 0.587E-03 1.3865189019 0.0327639557 6586.6523 41 -231.7378980799 0.578E-03 1.3872381121 0.0328055879 6801.4192 42 -231.7378589947 0.565E-03 1.3863939633 0.0328044310 6804.7852 43 -231.7380690153 0.591E-03 1.3883334628 0.0328273187 7108.5652 45 -231.7380309444 0.565E-03 1.3882219970 0.0328170295 7843.9422 50 -231.7380118808 0.519E-03 1.3874877228 0.0328199946 7919.3703 51 -231.7381297006 0.522E-03 1.3881830950 0.0328380687 8128.9832 54 -231.7382404254 0.521E-03 1.3874929762 0.0328889765 9048.0683 58 -231.7384327263 0.506E-03 1.3888939113 0.0329217652 9294.6211 61 -231.7383994376 0.486E-03 1.3888081200 0.0329111622 9440.7816 64 -231.7385669674 0.477E-03 1.3896781465 0.0329417457 9766.1462 69 -231.7386379930 0.460E-03 1.3900728949 0.0329557927 9795.1567 71 -231.7387142001 0.436E-03 1.3902147849 0.0329694875 10045.3383 73 -231.7387918563 0.428E-03 1.3910902061 0.0329731858 10245.9245 74 -231.7388429328 0.425E-03 1.3914843608 0.0329785311 10346.0793 77 -231.7388131844 0.410E-03 1.3910975600 0.0329763621 10603.6725 78 -231.7388422686 0.406E-03 1.3912313909 0.0329832349 12278.8531 96 -231.7388858339 0.347E-03 1.3923345699 0.0329712014 12628.4589 97 -231.7388911936 0.344E-03 1.3926930640 0.0329660732 12796.8943 98 -231.7388082465 0.350E-03 1.3920630334 0.0329537959 12800.8892 100 -231.7388071171 0.343E-03 1.3918197875 0.0329565307 12915.2964 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 20.464634 GB ] [ VIRT MEM : 24.905247 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20886.537744 s ] [ CPU TIME: 1483864.046249 s ] <<<<< .. * Number of generators 655360 .. >>>>> [ RES MEM : 20.464634 GB ] [ VIRT MEM : 24.905247 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20886.539584 s ] [ CPU TIME: 1483864.178704 s ] <<<<< .. * Number of selectors 655360 * Number of comb teeth 100 * pt2_n_tasks_max 66 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7971695905873302 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.53920041 # PT2 -0.19961359 0.00033675 # rPT2 -0.19324518 0.00032601 # # E+PT2 -231.73881401 0.00033675 # E+rPT2 -231.73244560 0.00032601 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 5.851830922784007E-003 E = -231.539200413249 Variance = 1.39197465898212 PT norm = 0.181535343528937 PT2 = -0.199613594350977 rPT2 = -0.193245183679586 E+PT2 = -231.738814007600 +/- 3.367518425971829E-004 E+rPT2 = -231.732445596928 +/- 3.260082154660781E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.403708787159 Vee = 278.787467842820 Vecp = 0.000000000000000E+000 T = 231.197221556551 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2401 -231.76355982 -0.2996 -231.77325993 -0.3672 -231.77621437 -0.4331 -231.78086183 -0.4949 -231.78454383 -0.5489 -231.78777990 -0.5937 -231.79132526 =========== =================== * Number of unique beta determinants 168604 * Number of unique alpha determinants 168819 .. >>>>> [ RES MEM : 20.703087 GB ] [ VIRT MEM : 25.187538 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21260.986088 s ] [ CPU TIME: 1509284.456265 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1310720 * Number of threads for diagonalization 72 * Memory(Gb) 2.508809670805931 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -231.5392004294 0.005852 0.430E-02 2 -231.5672034658 0.001805 0.926E-04 3 -231.5673341079 0.001763 0.127E-04 4 -231.5673513240 0.001759 0.464E-06 5 -231.5673523181 0.001770 0.282E-07 6 -231.5673523717 0.001770 0.109E-08 7 -231.5673523742 0.001770 0.399E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 21.854416 GB ] [ VIRT MEM : 26.753967 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23882.885909 s ] [ CPU TIME: 1687280.067197 s ] <<<<< .. .. >>>>> [ RES MEM : 20.799854 GB ] [ VIRT MEM : 25.287647 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23883.012525 s ] [ CPU TIME: 1687286.936575 s ] <<<<< .. * Energy of state 1 -231.5673523742106 * S^2 of state 1 0.1769771772447646E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 20.049992 GB ] [ VIRT MEM : 24.496620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23907.125982 s ] [ CPU TIME: 1687641.007460 s ] <<<<< .. * Number of generators 1310720 .. >>>>> [ RES MEM : 20.049992 GB ] [ VIRT MEM : 24.496620 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23907.129275 s ] [ CPU TIME: 1687641.244091 s ] <<<<< .. * Number of selectors 1310720 * Number of comb teeth 100 * pt2_n_tasks_max 132 * PT2 Energy denominator -231.5673523742106 .. >>>>> [ RES MEM : 20.535809 GB ] [ VIRT MEM : 24.989330 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23908.082833 s ] [ CPU TIME: 1687692.815356 s ] <<<<< .. * Number of generators 1310720 .. >>>>> [ RES MEM : 20.535809 GB ] [ VIRT MEM : 24.989330 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23908.086087 s ] [ CPU TIME: 1687693.049489 s ] <<<<< .. * Number of selectors 1310720 * Number of comb teeth 100 * pt2_n_tasks_max 132 * Number of tasks 2511615 * Number of fragmented tasks 84334 * Number of threads for PT2 72 * Memory (Gb) 31.23008709549904 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7419998037 0.328E-02 1.2321204244 0.0284562389 2719.4927 4 -231.7425407552 0.228E-02 1.2372086539 0.0285954198 3534.6537 6 -231.7420940507 0.143E-02 1.2322172288 0.0285781521 4122.5805 7 -231.7411949770 0.156E-02 1.2234535691 0.0284706819 4317.6507 9 -231.7411060207 0.142E-02 1.2224203203 0.0284605321 6863.8765 12 -231.7410190787 0.127E-02 1.2252699479 0.0283838999 8052.4515 24 -231.7411888752 0.779E-03 1.2209022153 0.0285160484 8176.6897 25 -231.7409987336 0.771E-03 1.2187483698 0.0285029978 8479.8648 26 -231.7410189277 0.741E-03 1.2197397346 0.0284852087 9949.9390 30 -231.7411679758 0.620E-03 1.2219644420 0.0284853170 10145.5706 32 -231.7410807489 0.583E-03 1.2218052029 0.0284643625 10425.6036 33 -231.7409899160 0.573E-03 1.2202690965 0.0284647630 10520.7211 34 -231.7410227678 0.556E-03 1.2205812975 0.0284668303 10784.5194 35 -231.7411211219 0.549E-03 1.2213998214 0.0284784574 11458.5564 36 -231.7410296615 0.542E-03 1.2202665133 0.0284750913 11591.2835 39 -231.7409800642 0.505E-03 1.2194707433 0.0284664031 11871.2816 40 -231.7410575187 0.498E-03 1.2206806870 0.0284683657 12231.9295 41 -231.7411184046 0.490E-03 1.2210866608 0.0284757264 12448.8226 43 -231.7411131723 0.469E-03 1.2205977969 0.0284867568 12987.0227 45 -231.7411524887 0.459E-03 1.2200978058 0.0285105276 13292.9559 46 -231.7411459210 0.449E-03 1.2204331086 0.0285011957 13484.9925 47 -231.7410717903 0.446E-03 1.2197899807 0.0284897113 15232.0003 54 -231.7407809388 0.408E-03 1.2176433115 0.0284540831 15320.7816 55 -231.7407678088 0.401E-03 1.2175336161 0.0284509568 18200.8884 62 -231.7408171523 0.379E-03 1.2191907264 0.0284320661 19741.9504 80 -231.7408777488 0.330E-03 1.2185005500 0.0284661491 20343.7647 81 -231.7408493922 0.327E-03 1.2181269079 0.0284641640 20699.3241 85 -231.7408312419 0.322E-03 1.2179315040 0.0284619109 20968.5655 86 -231.7408193899 0.318E-03 1.2177891950 0.0284607726 21094.2992 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 22.962311 GB ] [ VIRT MEM : 27.316723 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45010.404549 s ] [ CPU TIME: 3201401.813641 s ] <<<<< .. * Number of generators 1310720 .. >>>>> [ RES MEM : 22.962311 GB ] [ VIRT MEM : 27.316723 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45010.407888 s ] [ CPU TIME: 3201402.050499 s ] <<<<< .. * Number of selectors 1310720 * Number of comb teeth 100 * pt2_n_tasks_max 132 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8236287789153374 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.56735237 # PT2 -0.17346702 0.00031807 # rPT2 -0.16866663 0.00030927 # # E+PT2 -231.74081939 0.00031807 # E+rPT2 -231.73601901 0.00030927 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 1.769771772447646E-003 E = -231.567352374211 Variance = 1.21778919502351 PT norm = 0.168703208730792 PT2 = -0.173467015643414 rPT2 = -0.168666632951686 E+PT2 = -231.740819389854 +/- 3.180737537076468E-004 E+rPT2 = -231.736019007162 +/- 3.092716437714845E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.486487116098 Vee = 278.792446880782 Vecp = 0.000000000000000E+000 T = 231.246868886566 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1932 -231.76054100 -0.2401 -231.76249614 -0.2996 -231.76974287 -0.3672 -231.77305368 -0.4331 -231.77728699 -0.4949 -231.78073712 -0.5489 -231.78376196 =========== =================== * Number of unique beta determinants 375440 * Number of unique alpha determinants 378176 .. >>>>> [ RES MEM : 23.603783 GB ] [ VIRT MEM : 28.265255 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46133.377247 s ] [ CPU TIME: 3276271.238577 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2621440 * Number of threads for diagonalization 72 * Memory(Gb) 5.202487532049417 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -231.5673523909 0.001770 0.153E-02 2 -231.5753780276 0.002379 0.178E-03 3 -231.5755913236 0.002437 0.244E-04 4 -231.5756462567 0.002567 0.677E-05 5 -231.5756577535 0.002603 0.168E-06 6 -231.5756582295 0.002596 0.189E-07 7 -231.5756582684 0.002593 0.175E-08 8 -231.5756582730 0.002593 0.172E-09 9 -231.5756582733 0.002593 0.960E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 26.619350 GB ] [ VIRT MEM : 31.868847 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56206.325519 s ] [ CPU TIME: 3948276.874459 s ] <<<<< .. .. >>>>> [ RES MEM : 24.275742 GB ] [ VIRT MEM : 28.937683 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56206.607560 s ] [ CPU TIME: 3948283.376372 s ] <<<<< .. * Energy of state 1 -231.5756582733216 * S^2 of state 1 0.2592837139544088E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 22.851803 GB ] [ VIRT MEM : 27.236176 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56254.478671 s ] [ CPU TIME: 3948908.608782 s ] <<<<< .. * Number of generators 2621431 .. >>>>> [ RES MEM : 22.851803 GB ] [ VIRT MEM : 27.236176 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56254.485016 s ] [ CPU TIME: 3948909.058216 s ] <<<<< .. * Number of selectors 2621431 * Number of comb teeth 100 * pt2_n_tasks_max 263 * PT2 Energy denominator -231.5756582733216 .. >>>>> [ RES MEM : 24.027374 GB ] [ VIRT MEM : 28.416710 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56256.740301 s ] [ CPU TIME: 3949011.463173 s ] <<<<< .. * Number of generators 2621431 .. >>>>> [ RES MEM : 24.027374 GB ] [ VIRT MEM : 28.416710 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56256.746372 s ] [ CPU TIME: 3949011.469172 s ] <<<<< .. * Number of selectors 2621431 * Number of comb teeth 100 * pt2_n_tasks_max 263 * Number of tasks 4661230 * Number of fragmented tasks 87624 * Number of threads for PT2 72 * Memory (Gb) 62.42274631325156 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7431846568 0.271E-03 1.1747850323 0.0274373452 6931.2506 4 -231.7425911720 0.637E-03 1.1770571834 0.0272038099 8986.1276 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 27.044296 GB ] [ VIRT MEM : 31.216743 GB ] <<<<< .. .. >>>>> [ WALL TIME: 65258.758460 s ] [ CPU TIME: 4593633.671973 s ] <<<<< .. * Number of generators 2621431 .. >>>>> [ RES MEM : 27.044296 GB ] [ VIRT MEM : 31.216743 GB ] <<<<< .. .. >>>>> [ WALL TIME: 65258.764212 s ] [ CPU TIME: 4593633.677654 s ] <<<<< .. * Number of selectors 2621431 * Number of comb teeth 100 * pt2_n_tasks_max 263 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8297478739619039 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.57565827 # PT2 -0.16778432 0.00075836 # rPT2 -0.16331839 0.00073818 # # E+PT2 -231.74344259 0.00075836 # E+rPT2 -231.73897666 0.00073818 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 2.592837139544088E-003 E = -231.575658273322 Variance = 1.18156208186964 PT norm = 0.165362904938978 PT2 = -0.167784315043269 rPT2 = -0.163318391537818 E+PT2 = -231.743442588365 +/- 7.583605741383109E-004 E+rPT2 = -231.738976664859 +/- 7.381752528061128E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.506704545302 Vee = 278.789305286537 Vecp = 0.000000000000000E+000 T = 231.261922010904 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1687 -231.82929418 -0.1932 -231.77007729 -0.2401 -231.76593273 -0.2996 -231.77069116 -0.3672 -231.77321766 -0.4331 -231.77676438 -0.4949 -231.77976375 =========== =================== * Number of unique beta determinants 669356 * Number of unique alpha determinants 671401 .. >>>>> [ RES MEM : 28.981510 GB ] [ VIRT MEM : 34.383419 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67634.491009 s ] [ CPU TIME: 4752326.373913 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5242880 * Number of threads for diagonalization 72 * Memory(Gb) 10.01717663556337 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -231.5756582768 0.002593 0.132E-02 2 -231.5812860700 0.003035 0.573E-03 3 -231.5820323017 0.003486 0.117E-03 4 -231.5824000769 0.003881 0.430E-04 5 -231.5824833771 0.003907 0.349E-05 6 -231.5824950286 0.003821 0.886E-06 7 -231.5824969971 0.003772 0.104E-06 8 -231.5824973702 0.003758 0.253E-07 9 -231.5824974287 0.003756 0.230E-08 10 -231.5824974356 0.003756 0.186E-09 11 -231.5824974361 0.003756 0.136E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 34.280945 GB ] [ VIRT MEM : 40.388885 GB ] <<<<< .. .. >>>>> [ WALL TIME: 93503.897669 s ] [ CPU TIME: 6478947.273454 s ] <<<<< .. .. >>>>> [ RES MEM : 28.968487 GB ] [ VIRT MEM : 34.371292 GB ] <<<<< .. .. >>>>> [ WALL TIME: 93504.490783 s ] [ CPU TIME: 6478953.976377 s ] <<<<< .. * Energy of state 1 -231.5824974360692 * S^2 of state 1 0.3756349102618121E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 27.634964 GB ] [ VIRT MEM : 32.167370 GB ] <<<<< .. .. >>>>> [ WALL TIME: 93603.084011 s ] [ CPU TIME: 6480191.025373 s ] <<<<< .. * Number of generators 5242754 .. >>>>> [ RES MEM : 27.634964 GB ] [ VIRT MEM : 32.167370 GB ] <<<<< .. .. >>>>> [ WALL TIME: 93603.096180 s ] [ CPU TIME: 6480191.899109 s ] <<<<< .. * Number of selectors 5242754 * Number of comb teeth 100 * pt2_n_tasks_max 525 * PT2 Energy denominator -231.5824974360692 .. >>>>> [ RES MEM : 29.443840 GB ] [ VIRT MEM : 33.974819 GB ] <<<<< .. .. >>>>> [ WALL TIME: 93607.870066 s ] [ CPU TIME: 6480373.048648 s ] <<<<< .. * Number of generators 5242754 .. >>>>> [ RES MEM : 29.443840 GB ] [ VIRT MEM : 33.974819 GB ] <<<<< .. .. >>>>> [ WALL TIME: 93607.881768 s ] [ CPU TIME: 6480373.060263 s ] <<<<< .. * Number of selectors 5242754 * Number of comb teeth 100 * pt2_n_tasks_max 525 * Number of tasks 8806631 * Number of fragmented tasks 94474 * Number of threads for PT2 72 * Memory (Gb) 124.8080620675534 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7437239074 0.118E-02 1.1410724705 0.0260850643 7809.1221 4 -231.7436689593 0.846E-03 1.1411130081 0.0259976869 8303.3092 5 -231.7441528745 0.823E-03 1.1477693652 0.0260693206 9096.2233 6 -231.7450946598 0.119E-02 1.1525997345 0.0262410241 9674.2741 7 -231.7458761827 0.129E-02 1.1553682301 0.0264066592 10457.5501 8 -231.7453945632 0.121E-02 1.1531851081 0.0263326985 15367.7809 14 -231.7464719682 0.986E-03 1.1670831821 0.0263956620 15482.0500 15 -231.7465635790 0.922E-03 1.1679466418 0.0264053181 16231.4780 17 -231.7463882106 0.837E-03 1.1664204168 0.0263861483 17668.1403 18 -231.7462232776 0.806E-03 1.1665654821 0.0263396511 19078.0032 19 -231.7463746761 0.777E-03 1.1684996857 0.0263354386 19441.6439 20 -231.7460724569 0.797E-03 1.1668044371 0.0262672155 20023.6021 22 -231.7456516135 0.792E-03 1.1646281474 0.0261750384 20706.8631 23 -231.7455762988 0.760E-03 1.1647626026 0.0261503753 21711.9994 24 -231.7451824637 0.829E-03 1.1616095075 0.0260932431 25386.5687 28 -231.7450182659 0.716E-03 1.1604799511 0.0260581400 26875.0348 32 -231.7452814936 0.645E-03 1.1612555067 0.0261159758 27196.4004 33 -231.7453395968 0.628E-03 1.1621304938 0.0261154108 27629.7400 34 -231.7452498882 0.612E-03 1.1620430044 0.0260957594 29374.9969 36 -231.7452770786 0.583E-03 1.1607822991 0.0261248527 30887.2059 38 -231.7451580120 0.558E-03 1.1595560329 0.0261152678 30892.9991 39 -231.7452881022 0.559E-03 1.1601687846 0.0261402598 32198.7927 41 -231.7456067803 0.595E-03 1.1625658877 0.0261904439 35013.7969 43 -231.7457590012 0.577E-03 1.1634081196 0.0262185375 35189.1223 47 -231.7457054407 0.531E-03 1.1636820438 0.0261978552 35792.0430 48 -231.7456935060 0.520E-03 1.1633896546 0.0261987849 36231.1611 49 -231.7458428759 0.531E-03 1.1643670038 0.0262255938 37663.1626 51 -231.7459727897 0.523E-03 1.1646878176 0.0262581225 39006.6690 53 -231.7459347879 0.504E-03 1.1648269254 0.0262490977 39011.6110 54 -231.7458944624 0.496E-03 1.1645630887 0.0262450011 40352.3230 55 -231.7458772829 0.487E-03 1.1646587718 0.0262367988 44815.4739 68 -231.7459021600 0.432E-03 1.1645108295 0.0262402639 45782.5941 69 -231.7458837011 0.426E-03 1.1641696943 0.0262429701 46178.6919 71 -231.7457801544 0.422E-03 1.1636739661 0.0262222060 46334.9131 73 -231.7458678883 0.415E-03 1.1641861970 0.0262363810 46600.4851 74 -231.7458117639 0.413E-03 1.1637767062 0.0262291301 48151.0834 76 -231.7458596325 0.405E-03 1.1641625669 0.0262350046 48301.1150 77 -231.7458712289 0.400E-03 1.1643216257 0.0262351185 48681.2262 78 -231.7459547346 0.403E-03 1.1648328287 0.0262500726 49718.9329 80 -231.7459949325 0.402E-03 1.1657405916 0.0262442204 50693.4721 82 -231.7459583211 0.393E-03 1.1657125388 0.0262333291 52022.3209 84 -231.7459438228 0.386E-03 1.1652884033 0.0262388012 52133.2841 85 -231.7459671953 0.382E-03 1.1655824476 0.0262387764 52459.1991 86 -231.7459430894 0.379E-03 1.1656046617 0.0262326233 54261.8139 89 -231.7458837022 0.377E-03 1.1656184966 0.0262155253 54412.3000 91 -231.7458272805 0.371E-03 1.1651390845 0.0262073768 55776.1313 93 -231.7457654353 0.365E-03 1.1642642264 0.0262076366 57457.5600 97 -231.7456803360 0.345E-03 1.1634368910 0.0262041838 59858.4490 103 -231.7458093259 0.333E-03 1.1643143047 0.0262204575 60544.1921 104 -231.7458671594 0.334E-03 1.1647826970 0.0262302372 61086.6744 105 -231.7458859201 0.332E-03 1.1650616683 0.0262309213 61214.4031 107 -231.7459294853 0.327E-03 1.1655029212 0.0262352383 61277.2484 108 -231.7458802110 0.328E-03 1.1650662969 0.0262292776 61338.0661 109 -231.7458562517 0.326E-03 1.1651338742 0.0262197871 61724.1256 110 -231.7458430365 0.323E-03 1.1651034102 0.0262168476 62098.5618 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 28.272144 GB ] [ VIRT MEM : 32.343594 GB ] <<<<< .. .. >>>>> [ WALL TIME: 155738.635694 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 5242754 .. >>>>> [ RES MEM : 28.272144 GB ] [ VIRT MEM : 32.343594 GB ] <<<<< .. .. >>>>> [ WALL TIME: 155738.647391 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 5242754 * Number of comb teeth 100 * pt2_n_tasks_max 525 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8345342605832659 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.58249744 # PT2 -0.16334560 0.00032280 # rPT2 -0.15917260 0.00031456 # # E+PT2 -231.74584304 0.00032280 # E+rPT2 -231.74167003 0.00031456 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 3.756349102618121E-003 E = -231.582497436069 Variance = 1.16510341019583 PT norm = 0.161916174643488 PT2 = -0.163345600430743 rPT2 = -0.159172596718693 E+PT2 = -231.745843036500 +/- 3.228024386756637E-004 E+rPT2 = -231.741670032788 +/- 3.145557777842770E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.511555075321 Vee = 278.775935512233 Vecp = 0.000000000000000E+000 T = 231.273303152479 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1633 -231.84507852 -0.1687 -231.83601036 -0.1932 -231.77877260 -0.2401 -231.76977655 -0.2996 -231.77254635 -0.3672 -231.77429714 -0.4331 -231.77725187 =========== =================== * Number of unique beta determinants 1161323 * Number of unique alpha determinants 1142526 .. >>>>> [ RES MEM : 32.620777 GB ] [ VIRT MEM : 39.431980 GB ] <<<<< .. .. >>>>> [ WALL TIME: 161813.986580 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10485760 * Number of threads for diagonalization 72 * Memory(Gb) 19.20605118572712 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -231.5824974368 0.003756 0.144E-02 2 -231.5888198251 0.004387 0.306E-03 3 -231.5891694538 0.004704 0.511E-04 4 -231.5893189393 0.005115 0.170E-04 5 -231.5893586072 0.005266 0.142E-05 6 -231.5893636083 0.005262 0.718E-06 7 -231.5893650431 0.005267 0.933E-07 8 -231.5893653787 0.005267 0.167E-07 9 -231.5893654287 0.005260 0.355E-08 10 -231.5893654402 0.005254 0.493E-09 11 -231.5893654415 0.005253 0.486E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 43.237125 GB ] [ VIRT MEM : 51.454182 GB ] <<<<< .. .. >>>>> [ WALL TIME: 227908.390412 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 32.612236 GB ] [ VIRT MEM : 39.420963 GB ] <<<<< .. .. >>>>> [ WALL TIME: 227909.824538 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -231.5893654414623 * S^2 of state 1 0.5252948624495869E-02 * Saved determinants 10485760 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 30.692226 GB ] [ VIRT MEM : 35.545166 GB ] <<<<< .. .. >>>>> [ WALL TIME: 228112.867943 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 10485541 .. >>>>> [ RES MEM : 30.692226 GB ] [ VIRT MEM : 35.545166 GB ] <<<<< .. .. >>>>> [ WALL TIME: 228112.891699 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 10485541 * Number of comb teeth 100 * pt2_n_tasks_max 870 * PT2 Energy denominator -231.5893654414623 .. >>>>> [ RES MEM : 32.645050 GB ] [ VIRT MEM : 37.497322 GB ] <<<<< .. .. >>>>> [ WALL TIME: 228122.527222 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 10485541 .. >>>>> [ RES MEM : 32.645050 GB ] [ VIRT MEM : 37.497322 GB ] <<<<< .. .. >>>>> [ WALL TIME: 228122.550300 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 10485541 * Number of comb teeth 100 * pt2_n_tasks_max 870 * Number of tasks 15911185 * Number of fragmented tasks 99581 * Number of threads for PT2 39 * Memory (Gb) 134.3840759734437 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -231.7494180730 0.352E-02 1.1645722656 0.0251759036 14628.9800 4 -231.7498511470 0.241E-02 1.1681073018 0.0252522571 16302.5710 5 -231.7496868820 0.183E-02 1.1662555552 0.0252236070 17652.6709 6 -231.7478970770 0.239E-02 1.1483512148 0.0250445893 19564.8312 7 -231.7486790344 0.216E-02 1.1510215988 0.0252285966 21485.6550 8 -231.7488505917 0.184E-02 1.1520083045 0.0252826548 23012.1745 9 -231.7486723230 0.163E-02 1.1538807169 0.0252078262 24758.7701 10 -231.7493440645 0.161E-02 1.1596602161 0.0252949767 25890.0072 11 -231.7493137829 0.145E-02 1.1576685257 0.0253114729 28041.4357 12 -231.7491918681 0.133E-02 1.1566405366 0.0252767360 28989.3779 13 -231.7489102089 0.125E-02 1.1557442805 0.0252195078 30393.6037 14 -231.7487845157 0.116E-02 1.1538903305 0.0252255421 31843.1247 15 -231.7487193740 0.108E-02 1.1518937031 0.0252341607 33977.1562 17 -231.7486058049 0.956E-03 1.1519153348 0.0252036567 34334.3646 18 -231.7485735566 0.910E-03 1.1526312051 0.0251614449 36001.0966 19 -231.7484178860 0.875E-03 1.1519410325 0.0251300054 37542.3481 20 -231.7483010522 0.838E-03 1.1513915370 0.0251041770 38832.3466 21 -231.7484684313 0.814E-03 1.1532641749 0.0251068710 39427.0769 22 -231.7483578397 0.784E-03 1.1534189890 0.0250765973 40606.6039 23 -231.7484186164 0.751E-03 1.1538541863 0.0250848913 41694.9107 24 -231.7483431565 0.723E-03 1.1532404998 0.0250788780 43864.8698 25 -231.7483329480 0.693E-03 1.1534352065 0.0250781998 44302.0545 26 -231.7484387205 0.674E-03 1.1545363228 0.0250891332 44916.3827 27 -231.7483794740 0.651E-03 1.1540876350 0.0250805462 46428.6174 28 -231.7481125576 0.683E-03 1.1515621427 0.0250474537 47881.0283 29 -231.7480205146 0.665E-03 1.1504353017 0.0250480375 49505.3737 30 -231.7483843761 0.740E-03 1.1528731632 0.0251037652 51924.8958 31 -231.7482431171 0.729E-03 1.1521534648 0.0250793356 52160.1627 32 -231.7485158049 0.758E-03 1.1537264511 0.0251241750 53624.2583 33 -231.7483318805 0.732E-03 1.1512310374 0.0251239544 54860.2521 34 -231.7483062878 0.711E-03 1.1511954130 0.0251150827 59481.3424 37 -231.7483661892 0.668E-03 1.1524084592 0.0251089322 59806.4728 38 -231.7482333222 0.663E-03 1.1511847881 0.0250956391 60709.3265 39 -231.7481319021 0.654E-03 1.1500764669 0.0250872685 61479.2128 40 -231.7481004456 0.638E-03 1.1504810498 0.0250658450 62684.2573 41 -231.7481369510 0.623E-03 1.1509823493 0.0250633237 64101.8269 42 -231.7480746222 0.611E-03 1.1500712021 0.0250575438 65273.7743 43 -231.7482344384 0.618E-03 1.1513700828 0.0250791258 66798.2997 44 -231.7482173739 0.604E-03 1.1519798504 0.0250626645 67439.1081 45 -231.7483105983 0.598E-03 1.1525607740 0.0250796009 68724.3534 46 -231.7482645826 0.591E-03 1.1527090507 0.0250652067 69768.4452 47 -231.7481802046 0.584E-03 1.1519137058 0.0250553631 70378.1563 48 -231.7483270303 0.590E-03 1.1531866156 0.0250723903 74292.4973 51 -231.7482754183 0.573E-03 1.1525402456 0.0250699155 74681.2719 52 -231.7483601109 0.568E-03 1.1527208269 0.0250883197 75769.2868 53 -231.7484321504 0.562E-03 1.1530179694 0.0251033844 78502.6750 55 -231.7484549068 0.542E-03 1.1532055646 0.0251044044 79883.7273 57 -231.7483751969 0.526E-03 1.1521638757 0.0251003379 80497.4832 58 -231.7484063748 0.517E-03 1.1524324368 0.0251005802 81040.3691 59 -231.7483544174 0.511E-03 1.1520688667 0.0250891743 81474.5279 60 -231.7483242482 0.506E-03 1.1519179776 0.0250892815 82637.4217 61 -231.7482823981 0.500E-03 1.1519956183 0.0250760818 83254.4686 62 -231.7482549994 0.492E-03 1.1512580798 0.0250808999 84007.9137 63 -231.7482282787 0.485E-03 1.1509454218 0.0250785939 86879.0266 67 -231.7481712430 0.464E-03 1.1506907763 0.0250610732 87649.6913 68 -231.7482427968 0.463E-03 1.1515293684 0.0250678978 89336.9843 69 -231.7482913015 0.459E-03 1.1515677042 0.0250816176 89851.5467 70 -231.7482425426 0.455E-03 1.1510397753 0.0250773545 90128.6902 71 -231.7481998137 0.450E-03 1.1507306179 0.0250672151 91381.3070 72 -231.7482221227 0.445E-03 1.1510779130 0.0250659068 91647.9923 73 -231.7481618608 0.443E-03 1.1504222678 0.0250612616 92114.1557 74 -231.7481827971 0.437E-03 1.1508294742 0.0250570955 93411.7783 75 -231.7482296490 0.434E-03 1.1511201332 0.0250646213 94695.1141 76 -231.7482631251 0.429E-03 1.1514757313 0.0250680495 95927.1969 77 -231.7481814950 0.431E-03 1.1508215826 0.0250568398 98229.9675 79 -231.7481654550 0.424E-03 1.1508555688 0.0250531727 98799.5424 80 -231.7480687160 0.415E-03 1.1499783510 0.0250421411 99194.7330 81 -231.7480519394 0.410E-03 1.1501414518 0.0250327930 ********** 83 -231.7479317835 0.413E-03 1.1492789556 0.0250126137 ********** 84 -231.7478604907 0.414E-03 1.1487825438 0.0249997040 ********** 85 -231.7478857903 0.410E-03 1.1489644430 0.0250027020 ********** 86 -231.7478897775 0.405E-03 1.1488679393 0.0250047888 ********** 87 -231.7479346845 0.403E-03 1.1489436625 0.0250163920 ********** 88 -231.7478911508 0.401E-03 1.1487284174 0.0250060841 ********** 89 -231.7479823379 0.407E-03 1.1492803927 0.0250214984 ********** 90 -231.7479204633 0.407E-03 1.1486223231 0.0250162078 ********** 91 -231.7479024684 0.403E-03 1.1484107744 0.0250145878 ********** 92 -231.7479037750 0.398E-03 1.1482267347 0.0250185807 ********** 93 -231.7479300065 0.395E-03 1.1483336630 0.0250232039 ********** 94 -231.7479094089 0.391E-03 1.1480621815 0.0250217547 ********** 95 -231.7479097397 0.387E-03 1.1480269025 0.0250223066 ********** 96 -231.7479487301 0.385E-03 1.1482551242 0.0250303286 ********** 97 -231.7478737853 0.384E-03 1.1479163898 0.0250124006 ********** 98 -231.7478678692 0.380E-03 1.1478050324 0.0250133063 ********** 100 -231.7479473829 0.378E-03 1.1482098343 0.0250269843 ********** 101 -231.7479353891 0.374E-03 1.1482476206 0.0250219412 ********** 102 -231.7479232732 0.371E-03 1.1481536461 0.0250191272 ********** 103 -231.7478749098 0.370E-03 1.1478089965 0.0250126368 ********** 105 -231.7479533254 0.368E-03 1.1480035294 0.0250319507 ********** 106 -231.7479478709 0.365E-03 1.1479788886 0.0250305965 ********** 107 -231.7479101248 0.363E-03 1.1475148944 0.0250282159 ********** 108 -231.7478600657 0.363E-03 1.1471326638 0.0250203338 ********** 109 -231.7478242630 0.362E-03 1.1468437374 0.0250149398 ********** 110 -231.7478305321 0.359E-03 1.1469126358 0.0250149124 ********** 111 -231.7478482271 0.356E-03 1.1470129674 0.0250179679 ********** 115 -231.7478311030 0.347E-03 1.1468341053 0.0250154837 ********** 116 -231.7478796080 0.348E-03 1.1472378090 0.0250222968 ********** 119 -231.7478148589 0.333E-03 1.1468199562 0.0250120452 ********** 120 -231.7478398517 0.332E-03 1.1470679151 0.0250141543 ********** 121 -231.7478337892 0.329E-03 1.1470766467 0.0250131429 ********** 122 -231.7478306628 0.326E-03 1.1472835070 0.0250086216 ********** 125 -231.7478425484 0.331E-03 1.1470829419 0.0250159023 ********** 126 -231.7478836464 0.331E-03 1.1476050135 0.0250167612 ********** 128 -231.7479051214 0.332E-03 1.1476705596 0.0250223462 ********** 129 -231.7478900325 0.330E-03 1.1476231310 0.0250197607 ********** 130 -231.7478932815 0.327E-03 1.1476509704 0.0250201793 ********** 131 -231.7479213769 0.326E-03 1.1477213778 0.0250269023 ********** 133 -231.7479571890 0.323E-03 1.1480334513 0.0250328133 ********** 134 -231.7479424287 0.321E-03 1.1480918124 0.0250273861 ********** 135 -231.7479426077 0.318E-03 1.1480985337 0.0250256839 ********** 136 -231.7479843865 0.319E-03 1.1484397388 0.0250314765 ********** 137 -231.7479694796 0.317E-03 1.1482164085 0.0250305280 ********** ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 35.332096 GB ] [ VIRT MEM : 39.978020 GB ] <<<<< .. .. >>>>> [ WALL TIME: 370991.868107 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 10485541 .. >>>>> [ RES MEM : 35.332096 GB ] [ VIRT MEM : 39.978020 GB ] <<<<< .. .. >>>>> [ WALL TIME: 370991.891302 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 10485541 * Number of comb teeth 100 * pt2_n_tasks_max 870 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 Summary at N_det = 10485760 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -231.58936544 # PT2 -0.15860404 0.00031655 # rPT2 -0.15473104 0.00030882 # # E+PT2 -231.74796948 0.00031655 # E+rPT2 -231.74409648 0.00030882 # ============ ============================= N_det = 10485760 N_states = 1 * State 1 < S^2 > = 5.252948624495869E-003 E = -231.589365441462 Variance = 1.14821640848890 PT norm = 0.158210391459840 PT2 = -0.158604038105842 rPT2 = -0.154731038519004 E+PT2 = -231.747969479568 +/- 3.165476860181419E-004 E+rPT2 = -231.744096479981 +/- 3.088178131107135E-004 ----- Energy components ================= State 1 --------- Vnn = 203.879818974540 Ven = -945.536281152637 Vee = 278.776128107064 Vecp = 0.000000000000000E+000 T = 231.290968629571 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1592 -231.82862688 -0.1633 -231.83632741 -0.1687 -231.83470412 -0.1932 -231.78619605 -0.2401 -231.77345344 -0.2996 -231.77454400 -0.3672 -231.77560849 =========== =================== Wall time: 103:05:32