Date: 05/03/2021 10:29:18 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : CBD_D2h Task server running : tcp://172.28.1.33:41279 * mo_num 276 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.010844 s ] [ CPU TIME: 0.775554 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.020336 s ] [ CPU TIME: 1.333994 s ] <<<<< .. * N_int 5 MO map initialized: 730632651 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.024765 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.059730 s ] [ CPU TIME: 3.653320 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.024765 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.083761 s ] [ CPU TIME: 5.130526 s ] <<<<< .. AO map initialized : 1318950480 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.034477 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.114075 s ] [ CPU TIME: 6.973691 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.034534 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.117646 s ] [ CPU TIME: 7.199429 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.034565 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.146554 s ] [ CPU TIME: 9.037973 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.034683 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.153157 s ] [ CPU TIME: 9.344879 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.034950 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.157264 s ] [ CPU TIME: 9.620434 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.034950 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.158372 s ] [ CPU TIME: 9.698268 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.036427 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.372494 s ] [ CPU TIME: 21.749359 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.036613 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.376244 s ] [ CPU TIME: 22.004929 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.036640 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.390194 s ] [ CPU TIME: 22.951678 s ] <<<<< .. .. >>>>> [ RES MEM : 0.036644 GB ] [ VIRT MEM : 5.201836 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.392625 s ] [ CPU TIME: 23.117269 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 -0.782486 -0.672080 0.000000 C 6.000000 0.782486 -0.672080 0.000000 C 6.000000 -0.782486 0.672080 0.000000 C 6.000000 0.782486 0.672080 0.000000 H 1.000000 -1.542278 -1.434041 0.000000 H 1.000000 1.542278 -1.434041 0.000000 H 1.000000 -1.542278 1.434041 0.000000 H 1.000000 1.542278 1.434041 0.000000 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 7839.16673469543 MB Number of AO integrals : 649659961 cpu time : 8039.60849600000 s wall time : 127.908895969391 s ( x 62.8541778511161 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 6.645981 GB ] [ VIRT MEM : 13.285618 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.241713 s ] [ CPU TIME: 8052.123815 s ] <<<<< .. Buffers : 527.9827 MB / core 22.81250 % in 94.4237120151520 s 10671.7891731262 MB 36.56250 % in 168.260272026062 s 11177.5631942749 MB 59.37500 % in 261.578640937805 s 11115.1976623535 MB 86.87500 % in 342.193333148956 s 10926.3374748230 MB Molecular integrals provided: Size of MO map 10828.4346427917 MB Number of MO integrals: 560270739 cpu time : 24227.3469990000 s wall time : 372.686296939850 s ( x 65.0073458507389 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 21.536396 GB ] [ VIRT MEM : 28.234184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 500.763505 s ] [ CPU TIME: 32277.295287 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 21.536396 GB ] [ VIRT MEM : 28.234184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 500.768776 s ] [ CPU TIME: 32277.648109 s ] <<<<< .. * Number of determinants 22152680 * Dimension of the psi arrays 22152680 Read psi_coef 22152680 2 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 22.193897 GB ] [ VIRT MEM : 28.895325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 587.179340 s ] [ CPU TIME: 33347.362786 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 22.193897 GB ] [ VIRT MEM : 28.895325 GB ] <<<<< .. .. >>>>> [ WALL TIME: 587.179842 s ] [ CPU TIME: 33347.363157 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 25.494057 GB ] [ VIRT MEM : 32.197090 GB ] <<<<< .. .. >>>>> [ WALL TIME: 993.897762 s ] [ CPU TIME: 38466.736886 s ] <<<<< .. .. >>>>> [ RES MEM : 25.494129 GB ] [ VIRT MEM : 32.197090 GB ] <<<<< .. .. >>>>> [ WALL TIME: 993.956102 s ] [ CPU TIME: 38467.968545 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 25.494129 GB ] [ VIRT MEM : 32.197090 GB ] <<<<< .. .. >>>>> [ WALL TIME: 993.956742 s ] [ CPU TIME: 38468.012080 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 27.224052 GB ] [ VIRT MEM : 33.930984 GB ] <<<<< .. .. >>>>> [ WALL TIME: 997.116703 s ] [ CPU TIME: 38573.461900 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 27.198231 GB ] [ VIRT MEM : 33.910534 GB ] <<<<< .. .. >>>>> [ WALL TIME: 997.147830 s ] [ CPU TIME: 38575.517337 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 27.198483 GB ] [ VIRT MEM : 33.910534 GB ] <<<<< .. .. >>>>> [ WALL TIME: 997.148468 s ] [ CPU TIME: 38575.563029 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 27.198483 GB ] [ VIRT MEM : 33.910534 GB ] <<<<< .. .. >>>>> [ WALL TIME: 997.149966 s ] [ CPU TIME: 38575.667277 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 27.198483 GB ] [ VIRT MEM : 33.910534 GB ] <<<<< .. .. >>>>> [ WALL TIME: 997.150633 s ] [ CPU TIME: 38575.715118 s ] <<<<< .. .. >>>>> [ RES MEM : 27.198483 GB ] [ VIRT MEM : 33.910534 GB ] <<<<< .. .. >>>>> [ WALL TIME: 997.151986 s ] [ CPU TIME: 38575.809723 s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 1643622 * Number of unique alpha determinants 1643622 .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 34.490635 GB ] [ VIRT MEM : 42.530506 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1016.717158 s ] [ CPU TIME: 38970.168809 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 34.490635 GB ] [ VIRT MEM : 42.530506 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1016.732224 s ] [ CPU TIME: 38971.206955 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 34.494038 GB ] [ VIRT MEM : 42.596725 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1016.790878 s ] [ CPU TIME: 38975.293632 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 34.494038 GB ] [ VIRT MEM : 42.596725 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1016.791558 s ] [ CPU TIME: 38975.340871 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 34.496029 GB ] [ VIRT MEM : 42.596725 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1016.804248 s ] [ CPU TIME: 38976.233692 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 34.496029 GB ] [ VIRT MEM : 42.596725 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1016.827532 s ] [ CPU TIME: 38977.882654 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 37.311852 GB ] [ VIRT MEM : 49.029602 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12667.736646 s ] [ CPU TIME: 835661.879947 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 37.311852 GB ] [ VIRT MEM : 49.029602 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12667.791062 s ] [ CPU TIME: 835661.880907 s ] <<<<< .. .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 37.311852 GB ] [ VIRT MEM : 49.029602 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12667.826478 s ] [ CPU TIME: 835661.882048 s ] <<<<< .. .. >>>>> [ RES MEM : 37.311852 GB ] [ VIRT MEM : 49.029602 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12667.826680 s ] [ CPU TIME: 835661.882193 s ] <<<<< .. * Nuclear repulsion energy 98.83857163661575 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 37.311852 GB ] [ VIRT MEM : 49.029602 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12667.854478 s ] [ CPU TIME: 835661.883026 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 39.705387 GB ] [ VIRT MEM : 51.425129 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12670.099991 s ] [ CPU TIME: 835697.223077 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 39.705387 GB ] [ VIRT MEM : 51.425129 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12670.113332 s ] [ CPU TIME: 835697.223610 s ] <<<<< .. * Target maximum memory (GB) 170 * Number of occupation patterns 1404063 .. >>>>> [ RES MEM : 39.705772 GB ] [ VIRT MEM : 51.425129 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12670.625030 s ] [ CPU TIME: 835733.836480 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 39.705772 GB ] [ VIRT MEM : 51.425129 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12670.675900 s ] [ CPU TIME: 835737.440154 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 40.365891 GB ] [ VIRT MEM : 52.085777 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12671.245501 s ] [ CPU TIME: 835748.062037 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 40.524075 GB ] [ VIRT MEM : 52.251308 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12671.910614 s ] [ CPU TIME: 835795.778382 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 40.524075 GB ] [ VIRT MEM : 52.251308 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12671.953387 s ] [ CPU TIME: 835798.808661 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 40.524075 GB ] [ VIRT MEM : 52.251308 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12671.967088 s ] [ CPU TIME: 835799.779465 s ] <<<<< .. .. >>>>> [ RES MEM : 40.524075 GB ] [ VIRT MEM : 52.251308 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12671.967372 s ] [ CPU TIME: 835799.800218 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 22152680 * Number of threads for diagonalization 72 * Memory(Gb) 36.87972166761756 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.3092691023 0.001483 0.427E-02 -154.1587910945 0.002188 0.359E-02 2 -154.3225684663 0.000148 0.521E-03 -154.1720467679 0.000281 0.482E-03 3 -154.3235742169 0.000030 0.667E-04 -154.1727970546 0.000073 0.550E-04 4 -154.3237385580 0.000006 0.973E-05 -154.1729177649 0.000019 0.810E-05 5 -154.3237667923 0.000001 0.167E-05 -154.1729408821 0.000004 0.223E-05 6 -154.3237717960 0.000000 0.292E-06 -154.1729465054 0.000001 0.594E-06 7 -154.3237727870 0.000000 0.585E-07 -154.1729483640 0.000000 0.188E-06 8 -154.3237729982 0.000000 0.141E-07 -154.1729489657 0.000000 0.578E-07 9 -154.3237730479 0.000000 0.351E-08 -154.1729491499 0.000000 0.202E-07 10 -154.3237730602 0.000000 0.101E-08 -154.1729492113 0.000000 0.599E-08 11 -154.3237730636 0.000000 0.281E-09 -154.1729492307 0.000000 0.168E-08 12 -154.3237730646 0.000000 0.766E-10 -154.1729492364 0.000000 0.493E-09 13 -154.3237730648 0.000000 0.217E-10 -154.1729492380 0.000000 0.146E-09 14 -154.3237730649 -0.000000 0.552E-11 -154.1729492385 0.000000 0.393E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 66.022968 GB ] [ VIRT MEM : 77.694660 GB ] <<<<< .. .. >>>>> [ WALL TIME: 173660.629727 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 40.440277 GB ] [ VIRT MEM : 52.110168 GB ] <<<<< .. .. >>>>> [ WALL TIME: 173663.093204 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -154.3237730649148 * S^2 of state 1 -0.1235748733453803E-10 * Energy of state 2 -154.1729492385172 * S^2 of state 2 0.1113671940842303E-09 * Saved determinants 22152680 -------------------------------------------------------------------------------- .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 38.459435 GB ] [ VIRT MEM : 50.128719 GB ] <<<<< .. .. >>>>> [ WALL TIME: 174211.789088 s ] [ CPU TIME: ************** s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 1.000000 # Total weight 1.000000 1.071104 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 38.459435 GB ] [ VIRT MEM : 50.128719 GB ] <<<<< .. .. >>>>> [ WALL TIME: 174211.864921 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 37.452557 GB ] [ VIRT MEM : 44.175735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 174222.809561 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 37.452557 GB ] [ VIRT MEM : 44.175735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 174222.812743 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 21979337 .. >>>>> [ RES MEM : 37.452557 GB ] [ VIRT MEM : 44.175735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 174222.860853 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 21979337 * Number of comb teeth 100 * Number of core MOs 4 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.3237730649148 * PT2 Energy denominator -154.1729492385172 .. >>>>> [ RES MEM : 56.422596 GB ] [ VIRT MEM : 63.168301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 174252.632958 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 21681882 .. >>>>> [ RES MEM : 56.422596 GB ] [ VIRT MEM : 63.168301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 174252.677850 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 21681882 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 22013539 * Number of fragmented tasks 9929 * Number of threads for PT2 23 * Memory (Gb) 112.8176743616909 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= * Number of virtual MOs 0 * Number of active MOs 272 Active MOs: 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 116.425201 GB ] [ VIRT MEM : 127.218468 GB ] <<<<< .. .. >>>>> [ WALL TIME: 174331.991603 s ] [ CPU TIME: ************** s ] <<<<< .. 3 -154.3943793196 0.145E-02 0.4784422754 0.0111427018 16985.4161 4 -154.3939501839 0.108E-02 0.4741618330 0.0111086055 20234.9772 5 -154.3933238118 0.103E-02 0.4687346326 0.0110403942 21237.1668 6 -154.3928116616 0.998E-03 0.4657062302 0.0109468484 23789.5678 7 -154.3930197419 0.863E-03 0.4669796830 0.0109745640 26781.1772 8 -154.3925552788 0.891E-03 0.4642045292 0.0108985470 28090.3910 9 -154.3932126746 0.999E-03 0.4681708223 0.0110081939 30615.2664 11 -154.3933239790 0.810E-03 0.4689531212 0.0110269373 30710.0682 12 -154.3935913860 0.778E-03 0.4709274592 0.0110648147 32219.1181 13 -154.3934106187 0.737E-03 0.4699316245 0.0110326165 33614.2497 14 -154.3937265502 0.754E-03 0.4716611881 0.0110895535 34897.4456 15 -154.3934881674 0.742E-03 0.4701478081 0.0110522105 36094.3170 17 -154.3938475430 0.670E-03 0.4720559675 0.0111172282 36609.4485 18 -154.3941627314 0.708E-03 0.4737228190 0.0111793793 37349.0612 19 -154.3941263928 0.668E-03 0.4740114334 0.0111638884 39219.4802 20 -154.3942349959 0.643E-03 0.4744355678 0.0111888690 41466.3280 21 -154.3942849996 0.612E-03 0.4746934465 0.0111991850 42322.0976 23 -154.3943185161 0.566E-03 0.4747423049 0.0112058276 42865.7044 24 -154.3944763869 0.564E-03 0.4756630468 0.0112319381 44032.9222 25 -154.3945988144 0.554E-03 0.4765289195 0.0112506966 44712.3805 27 -154.3945218997 0.526E-03 0.4759518643 0.0112417063 46434.7199 28 -154.3945445777 0.507E-03 0.4760459240 0.0112452772 47702.8030 29 -154.3947663452 0.536E-03 0.4772454905 0.0112852824 49051.9893 30 -154.3948022381 0.519E-03 0.4777878268 0.0112839932 50215.8522 31 -154.3947237636 0.514E-03 0.4774418367 0.0112671733 51000.9429 32 -154.3948395580 0.518E-03 0.4779389912 0.0112910638 51848.8336 33 -154.3949927707 0.525E-03 0.4788789860 0.0113158147 52396.7664 34 -154.3949736704 0.509E-03 0.4787750726 0.0113122437 54088.0069 35 -154.3950628300 0.502E-03 0.4793893385 0.0113251191 55115.9871 36 -154.3950369715 0.488E-03 0.4791599802 0.0113220090 55148.5616 37 -154.3950494044 0.469E-03 0.4792222558 0.0113240392 55503.0377 38 -154.3950226239 0.458E-03 0.4791537240 0.0113177663 56102.6525 39 -154.3950372001 0.453E-03 0.4793316065 0.0113175914 56771.5179 40 -154.3951476392 0.455E-03 0.4799353682 0.0113369797 57339.3431 41 -154.3951035848 0.449E-03 0.4794399551 0.0113352820 58094.1509 42 -154.3950245312 0.446E-03 0.4788314723 0.0113249361 60794.2591 44 -154.3950984233 0.433E-03 0.4793617851 0.0113353830 61063.6398 45 -154.3951444005 0.434E-03 0.4794985809 0.0113467558 61125.4652 46 -154.3951121624 0.426E-03 0.4792730589 0.0113414490 61656.8189 47 -154.3952478216 0.438E-03 0.4800745212 0.0113648168 62574.2500 48 -154.3952407410 0.432E-03 0.4801712268 0.0113613587 62945.1508 49 -154.3953138059 0.429E-03 0.4803697606 0.0113791069 63426.0649 50 -154.3952937217 0.421E-03 0.4803099036 0.0113735937 64207.7258 51 -154.3951605160 0.434E-03 0.4794596643 0.0113518025 64974.6420 52 -154.3950745541 0.427E-03 0.4789821195 0.0113370056 65249.7394 53 -154.3950396281 0.420E-03 0.4788587098 0.0113290578 65590.3765 54 -154.3950715163 0.411E-03 0.4790376443 0.0113347960 66007.5232 55 -154.3950815606 0.403E-03 0.4789004745 0.0113410118 66895.2139 58 -154.3951800468 0.385E-03 0.4795005328 0.0113575977 67563.3111 60 -154.3951886081 0.372E-03 0.4795892415 0.0113581770 68224.2497 61 -154.3952214009 0.367E-03 0.4798368674 0.0113625005 68777.8873 62 -154.3951735613 0.362E-03 0.4795940842 0.0113532159 69017.1106 63 -154.3951712403 0.356E-03 0.4795901992 0.0113524399 69630.0927 64 -154.3952549606 0.360E-03 0.4801575815 0.0113648028 69818.6384 65 -154.3952429512 0.360E-03 0.4800767086 0.0113628363 70271.3708 67 -154.3953603487 0.361E-03 0.4807798986 0.0113824161 70603.7178 68 -154.3954115565 0.355E-03 0.4811127168 0.0113913421 70882.7735 69 -154.3954403561 0.351E-03 0.4813732969 0.0113951080 71581.5187 70 -154.3955059349 0.352E-03 0.4818335332 0.0114047888 72061.8936 71 -154.3954732809 0.348E-03 0.4816081086 0.0113995566 72979.1492 74 -154.3954058617 0.334E-03 0.4811836488 0.0113882031 73527.8451 75 -154.3954457027 0.332E-03 0.4813457940 0.0113965065 74042.4800 76 -154.3954394090 0.328E-03 0.4812860161 0.0113959618 74528.7984 77 -154.3954674521 0.325E-03 0.4814494068 0.0114007452 75513.4764 79 -154.3955125038 0.312E-03 0.4817568690 0.0114070567 75577.7203 80 -154.3955071599 0.308E-03 0.4817169815 0.0114063265 76368.3562 81 -154.3955494528 0.307E-03 0.4820403940 0.0114119764 76519.4591 82 -154.3955581911 0.304E-03 0.4820730127 0.0114136530 77466.8256 83 -154.3955254509 0.302E-03 0.4818461668 0.0114087759 77883.3802 85 -154.3954249852 0.304E-03 0.4812434447 0.0113915832 78049.9513 86 -154.3954638905 0.303E-03 0.4814543869 0.0113981805 79443.3231 87 -154.3954336040 0.299E-03 0.4812472005 0.0113931077 80164.4352 90 -154.3954550009 0.294E-03 0.4812521235 0.0114002959 80280.8138 91 -154.3954506209 0.293E-03 0.4811849147 0.0113997652 81063.6199 92 -154.3953794170 0.298E-03 0.4807548801 0.0113879190 81216.8738 93 -154.3953693798 0.295E-03 0.4806752313 0.0113864431 81888.6484 94 -154.3954250784 0.297E-03 0.4810627110 0.0113949700 82100.4440 95 -154.3954436541 0.295E-03 0.4811231789 0.0113990428 82661.6625 96 -154.3954698826 0.293E-03 0.4812581478 0.0114036276 82777.4515 97 -154.3954188252 0.294E-03 0.4808892828 0.0113961281 83315.6656 98 -154.3954675178 0.294E-03 0.4812268416 0.0114035139 83789.5264 100 -154.3954356139 0.296E-03 0.4809376166 0.0114001213 84233.8894 103 -154.3953924472 0.288E-03 0.4806503201 0.0113939849 84990.4196 104 -154.3953914243 0.285E-03 0.4806384196 0.0113938059 85370.0180 105 -154.3953977757 0.284E-03 0.4806436433 0.0113955555 86126.7138 107 -154.3953842756 0.279E-03 0.4805569566 0.0113931955 86354.6711 109 -154.3954157069 0.283E-03 0.4807620244 0.0113979366 86998.6896 110 -154.3954130633 0.280E-03 0.4807483058 0.0113977203 87018.5447 111 -154.3953894411 0.278E-03 0.4806309270 0.0113931624 87790.5191 112 -154.3953928224 0.284E-03 0.4806878466 0.0113926042 87904.0455 113 -154.3953772789 0.282E-03 0.4806056629 0.0113898801 88810.5156 114 -154.3954119468 0.281E-03 0.4808430314 0.0113950253 88879.5097 115 -154.3954059272 0.279E-03 0.4807551958 0.0113952734 89652.5200 118 -154.3954442326 0.274E-03 0.4808533568 0.0114047379 89790.3132 119 -154.3954383733 0.271E-03 0.4808148331 0.0114036364 89863.0960 120 -154.3954701434 0.271E-03 0.4809499165 0.0114103882 91406.7626 123 -154.3954543742 0.265E-03 0.4808063452 0.0114089486 91908.0206 124 -154.3954540570 0.263E-03 0.4807621499 0.0114100329 92918.1312 125 -154.3954651659 0.261E-03 0.4808571223 0.0114112074 93786.5597 126 -154.3954460851 0.260E-03 0.4807652889 0.0114073981 93901.6266 127 -154.3954479796 0.258E-03 0.4807932241 0.0114072283 94197.8412 128 -154.3954626940 0.256E-03 0.4809079770 0.0114093309 95355.5699 129 -154.3954302889 0.252E-03 0.4806471366 0.0114054377 95678.9222 134 -154.3954260618 0.244E-03 0.4806599374 0.0114037139 95957.8935 135 -154.3954246957 0.242E-03 0.4806075725 0.0114043174 96668.4068 136 -154.3954163491 0.241E-03 0.4805800526 0.0114022370 97287.5982 138 -154.3954237625 0.239E-03 0.4806079778 0.0114039068 97745.3721 139 -154.3954585845 0.240E-03 0.4808454083 0.0114092936 97837.5401 140 -154.3954781601 0.239E-03 0.4810006470 0.0114117653 97909.7289 141 -154.3954806004 0.238E-03 0.4810304139 0.0114118901 98229.2012 142 -154.3954517326 0.238E-03 0.4808708416 0.0114069835 98563.4326 143 -154.3954419951 0.236E-03 0.4808046803 0.0114058644 99774.7276 145 -154.3953991919 0.233E-03 0.4804321584 0.0114011186 99866.4678 147 -154.3953685732 0.231E-03 0.4802482796 0.0113958207 ********** 148 -154.3953588822 0.230E-03 0.4801780498 0.0113946239 ********** 149 -154.3953409249 0.229E-03 0.4800100780 0.0113927519 ********** 150 -154.3953102866 0.229E-03 0.4798443299 0.0113871617 ********** 151 -154.3953052913 0.228E-03 0.4797868919 0.0113869362 ********** 153 -154.3953175816 0.225E-03 0.4798085751 0.0113901363 ********** 154 -154.3953404931 0.225E-03 0.4799287739 0.0113945363 ********** 155 -154.3953003351 0.227E-03 0.4796688734 0.0113881045 ********** 158 -154.3952891228 0.223E-03 0.4796812696 0.0113843154 ********** 159 -154.3952741257 0.222E-03 0.4795967579 0.0113816857 ********** 160 -154.3952619283 0.221E-03 0.4795046857 0.0113800018 ********** 162 -154.3952604647 0.217E-03 0.4794641852 0.0113803811 ********** 163 -154.3952726792 0.216E-03 0.4795125247 0.0113829750 ********** 165 -154.3952772286 0.214E-03 0.4795275020 0.0113840006 ********** 167 -154.3952785682 0.212E-03 0.4795489395 0.0113841278 ********** 168 -154.3952721584 0.211E-03 0.4794734947 0.0113836606 ********** 170 -154.3953039609 0.212E-03 0.4796434664 0.0113894077 ********** 172 -154.3952895351 0.211E-03 0.4795702274 0.0113866822 ********** 173 -154.3952752372 0.210E-03 0.4795052284 0.0113838108 ********** 174 -154.3952702275 0.209E-03 0.4794473607 0.0113836834 ********** 175 -154.3952955155 0.209E-03 0.4795799434 0.0113884214 ********** 176 -154.3952760324 0.209E-03 0.4794572366 0.0113850523 ********** 177 -154.3952607714 0.208E-03 0.4793442423 0.0113827649 ********** 179 -154.3952858749 0.208E-03 0.4794949725 0.0113872301 ********** 180 -154.3952785890 0.206E-03 0.4793907384 0.0113873657 ********** 181 -154.3952697785 0.205E-03 0.4793530602 0.0113856032 ********** 182 -154.3952298625 0.208E-03 0.4790930734 0.0113791389 ********** 186 -154.3951898307 0.205E-03 0.4788430433 0.0113725511 ********** 188 -154.3951880246 0.203E-03 0.4788139823 0.0113724472 ********** 189 -154.3951857690 0.202E-03 0.4788171950 0.0113719245 ********** 190 -154.3952079340 0.202E-03 0.4789273588 0.0113761734 ********** 191 -154.3952080252 0.201E-03 0.4789392953 0.0113761349 ********** 192 -154.3951821483 0.202E-03 0.4787784416 0.0113718718 ********** 193 -154.3951651959 0.201E-03 0.4786840311 0.0113688016 ********** 194 -154.3951408882 0.202E-03 0.4785353551 0.0113647872 ********** 195 -154.3951659934 0.202E-03 0.4787279235 0.0113682461 ********** 197 -154.3951542724 0.201E-03 0.4786052409 0.0113676081 ********** 198 -154.3951753733 0.201E-03 0.4787091097 0.0113716283 ********** 201 -154.3951240181 0.200E-03 0.4783954335 0.0113631513 ********** 204 -154.3951159990 0.198E-03 0.4783951832 0.0113609302 ********** 205 -154.3951156424 0.197E-03 0.4784161039 0.0113604288 ********** 206 -154.3951060885 0.196E-03 0.4783533337 0.0113588252 ********** 210 -154.3951203611 0.194E-03 0.4784964183 0.0113596692 ********** 211 -154.3951185025 0.193E-03 0.4784959644 0.0113590238 ********** 212 -154.3951004963 0.193E-03 0.4783974089 0.0113557896 ********** 213 -154.3950912610 0.192E-03 0.4783337079 0.0113544742 ********** 215 -154.3951074615 0.190E-03 0.4784360728 0.0113570755 ********** 216 -154.3951065009 0.190E-03 0.4784349442 0.0113567693 ********** 218 -154.3951138096 0.188E-03 0.4784530970 0.0113582690 ********** 220 -154.3951532146 0.190E-03 0.4786406908 0.0113659557 ********** 221 -154.3951371445 0.189E-03 0.4785420994 0.0113634020 ********** 222 -154.3951363984 0.189E-03 0.4785676486 0.0113627459 ********** 223 -154.3951450544 0.188E-03 0.4786202360 0.0113641818 ********** 224 -154.3951451953 0.187E-03 0.4786101008 0.0113644289 ********** 226 -154.3951445289 0.185E-03 0.4786092561 0.0113640582 ********** 227 -154.3951283203 0.185E-03 0.4784942832 0.0113617162 ********** 231 -154.3951801447 0.182E-03 0.4788433136 0.0113697688 ********** 234 -154.3952139536 0.181E-03 0.4790749325 0.0113749345 ********** 235 -154.3952259826 0.180E-03 0.4791358164 0.0113771833 ********** 239 -154.3952410529 0.180E-03 0.4792669153 0.0113791627 ********** 241 -154.3952694809 0.179E-03 0.4794711322 0.0113834043 ********** 242 -154.3952633068 0.179E-03 0.4794128932 0.0113827391 ********** 243 -154.3952488342 0.178E-03 0.4793386817 0.0113800089 ********** 244 -154.3952433907 0.178E-03 0.4792767081 0.0113797183 ********** 245 -154.3952553082 0.177E-03 0.4793529212 0.0113816357 ********** 252 -154.3952591591 0.176E-03 0.4793736694 0.0113823766 ********** 253 -154.3952646310 0.175E-03 0.4794266774 0.0113829014 ********** 254 -154.3952606903 0.175E-03 0.4793735361 0.0113828256 ********** 256 -154.3952729178 0.174E-03 0.4794461160 0.0113847891 ********** 257 -154.3952734719 0.173E-03 0.4794280676 0.0113855017 ********** 259 -154.3952675805 0.172E-03 0.4794096009 0.0113841270 ********** 260 -154.3952671692 0.172E-03 0.4794118667 0.0113842141 ********** 263 -154.3952190150 0.170E-03 0.4790651056 0.0113773189 ********** 265 -154.3952107354 0.169E-03 0.4790313085 0.0113755514 ********** 266 -154.3952224754 0.169E-03 0.4791092292 0.0113773847 ********** 268 -154.3952218056 0.168E-03 0.4790991519 0.0113773850 ********** 269 -154.3952082759 0.167E-03 0.4790041300 0.0113752528 ********** 270 -154.3952057164 0.167E-03 0.4789684207 0.0113752451 ********** 271 -154.3952091985 0.166E-03 0.4789889392 0.0113757780 ********** 272 -154.3952083052 0.166E-03 0.4789636743 0.0113759965 ********** 275 -154.3951998256 0.164E-03 0.4788954935 0.0113749647 ********** 277 -154.3952013945 0.163E-03 0.4788840430 0.0113757578 ********** 281 -154.3952258380 0.163E-03 0.4790198420 0.0113802014 ********** 284 -154.3952251218 0.162E-03 0.4789992573 0.0113804692 ********** 286 -154.3952325110 0.161E-03 0.4790588705 0.0113815475 ********** 288 -154.3952231279 0.160E-03 0.4789772868 0.0113805063 ********** 289 -154.3952232339 0.160E-03 0.4789698389 0.0113807901 ********** 290 -154.3952120681 0.159E-03 0.4788973583 0.0113789895 ********** 292 -154.3951971449 0.159E-03 0.4788060551 0.0113764398 ********** 299 -154.3951836259 0.157E-03 0.4786524823 0.0113759147 ********** 302 -154.3952005478 0.156E-03 0.4787932391 0.0113780170 ********** 305 -154.3952067686 0.155E-03 0.4787990857 0.0113796283 ********** 306 -154.3951987894 0.155E-03 0.4787566276 0.0113782669 ********** 307 -154.3951876360 0.155E-03 0.4786926450 0.0113763427 ********** 308 -154.3951809912 0.154E-03 0.4786489941 0.0113752927 ********** 310 -154.3951776970 0.154E-03 0.4786162958 0.0113750473 ********** 311 -154.3951714175 0.154E-03 0.4785807315 0.0113739358 ********** 312 -154.3951682883 0.152E-03 0.4785867584 0.0113726297 ********** 314 -154.3951485298 0.152E-03 0.4784615614 0.0113695337 ********** 316 -154.3951627188 0.153E-03 0.4785602262 0.0113715431 ********** 317 -154.3951713614 0.153E-03 0.4786087056 0.0113730210 ********** 318 -154.3951759379 0.153E-03 0.4786188638 0.0113741723 ********** 324 -154.3951586196 0.150E-03 0.4784945854 0.0113716271 ********** 325 -154.3951714194 0.150E-03 0.4785679551 0.0113738251 ********** 327 -154.3951698389 0.150E-03 0.4785453526 0.0113737197 ********** 328 -154.3951762990 0.149E-03 0.4786080496 0.0113741673 ********** 329 -154.3951756762 0.149E-03 0.4786157354 0.0113738227 ********** 331 -154.3951698955 0.148E-03 0.4785674210 0.0113732834 ********** 342 -154.3951243820 0.143E-03 0.4782633902 0.0113664550 ********** 343 -154.3951209605 0.143E-03 0.4782334632 0.0113660290 ********** 344 -154.3951148835 0.143E-03 0.4782061302 0.0113648279 ********** 346 -154.3951155901 0.142E-03 0.4781929571 0.0113653024 ********** 347 -154.3951015438 0.142E-03 0.4780909510 0.0113632420 ********** ========== ================= =========== =============== =============== ================= .. >>>>> [ RES MEM : 61.091259 GB ] [ VIRT MEM : 71.709869 GB ] <<<<< .. .. >>>>> [ WALL TIME: 321062.874714 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 21805517 .. >>>>> [ RES MEM : 61.091259 GB ] [ VIRT MEM : 71.709869 GB ] <<<<< .. .. >>>>> [ WALL TIME: 321062.919935 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 21805517 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 22222591 * Number of fragmented tasks 13113 * Number of threads for PT2 22 * Memory (Gb) 108.4118082023785 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2420147584 0.123E-02 0.4632671553 0.0110314100 19684.3516 4 -154.2431361503 0.143E-02 0.4696206091 0.0112363204 23570.4658 5 -154.2438645641 0.138E-02 0.4745301101 0.0113507908 25270.1297 6 -154.2438936935 0.112E-02 0.4757802099 0.0113222662 28089.3978 7 -154.2441681990 0.981E-03 0.4763822062 0.0113881539 30688.2094 8 -154.2447775437 0.107E-02 0.4801712921 0.0114954049 32832.2913 9 -154.2448651968 0.934E-03 0.4803132343 0.0115246143 35738.4832 10 -154.2455424219 0.109E-02 0.4837187767 0.0116576932 36329.7184 11 -154.2456385745 0.984E-03 0.4838077901 0.0116873438 37803.0839 12 -154.2451362399 0.103E-02 0.4802672277 0.0116184239 39251.4187 13 -154.2449602244 0.980E-03 0.4802565311 0.0115640184 40508.7248 14 -154.2448201843 0.917E-03 0.4792214721 0.0115477011 42552.4708 15 -154.2450076416 0.882E-03 0.4800834576 0.0115844085 44319.4972 16 -154.2449967001 0.824E-03 0.4797260377 0.0115919344 44526.7423 17 -154.2449094547 0.778E-03 0.4789925586 0.0115823296 45787.0617 18 -154.2448488649 0.735E-03 0.4788306031 0.0115688081 46373.4443 19 -154.2448020168 0.696E-03 0.4786828336 0.0115572406 48687.2937 20 -154.2445509200 0.707E-03 0.4769987979 0.0115162341 50718.8723 21 -154.2446265373 0.677E-03 0.4773363319 0.0115332448 51120.4183 22 -154.2446032038 0.642E-03 0.4773790283 0.0115255759 52431.4893 23 -154.2447303673 0.627E-03 0.4781652281 0.0115462979 54652.4727 24 -154.2447955831 0.595E-03 0.4789266456 0.0115500741 54691.3601 25 -154.2446809467 0.582E-03 0.4782072349 0.0115323247 55453.9336 26 -154.2445616015 0.572E-03 0.4779083800 0.0115036730 55888.9423 27 -154.2445884223 0.552E-03 0.4782148135 0.0115044957 58290.7686 28 -154.2446536090 0.536E-03 0.4785288226 0.0115180606 61196.6474 29 -154.2447630835 0.529E-03 0.4789938242 0.0115418560 62361.2430 30 -154.2448634643 0.521E-03 0.4797071401 0.0115580649 63629.5036 31 -154.2447912108 0.509E-03 0.4795809058 0.0115394527 64549.8458 32 -154.2448895600 0.490E-03 0.4802719699 0.0115547415 66089.8126 33 -154.2448956291 0.475E-03 0.4801475015 0.0115596814 66579.7389 34 -154.2449550171 0.465E-03 0.4804231339 0.0115716280 68546.0751 35 -154.2450046048 0.451E-03 0.4808701942 0.0115760881 70770.9206 37 -154.2450099354 0.428E-03 0.4806241716 0.0115836422 71194.0719 38 -154.2450352212 0.417E-03 0.4806888029 0.0115902247 71568.8509 39 -154.2448849129 0.426E-03 0.4798459671 0.0115627633 72757.2059 40 -154.2449295044 0.417E-03 0.4800754610 0.0115697941 73117.6301 41 -154.2448597846 0.413E-03 0.4796554726 0.0115575137 74634.6866 42 -154.2449141312 0.403E-03 0.4799996479 0.0115672668 76296.3327 43 -154.2450069330 0.404E-03 0.4806337146 0.0115805530 77979.5186 45 -154.2450791795 0.416E-03 0.4813015173 0.0115872721 78489.6080 46 -154.2449485726 0.427E-03 0.4806970574 0.0115606510 79982.3412 47 -154.2448861264 0.424E-03 0.4802671023 0.0115504028 80106.6501 48 -154.2449936920 0.429E-03 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0.0117319962 ********** 352 -154.2459062143 0.177E-03 0.4859104932 0.0117317168 ********** 353 -154.2459013975 0.176E-03 0.4858802951 0.0117308944 ********** 356 -154.2458993571 0.175E-03 0.4858580768 0.0117307764 ********** 357 -154.2458820851 0.176E-03 0.4857609309 0.0117277021 ********** 359 -154.2458929769 0.175E-03 0.4858401931 0.0117294238 ********** 360 -154.2458890777 0.174E-03 0.4857928370 0.0117292449 ********** 362 -154.2458835106 0.174E-03 0.4857704775 0.0117280816 ********** 363 -154.2458855022 0.173E-03 0.4857866743 0.0117281998 ********** 364 -154.2458759631 0.173E-03 0.4857194245 0.0117267621 ********** 367 -154.2458668226 0.172E-03 0.4856624194 0.0117254332 ********** 368 -154.2458682907 0.171E-03 0.4856787487 0.0117255238 ********** 369 -154.2458809498 0.171E-03 0.4857470631 0.0117278867 ********** 370 -154.2458944054 0.171E-03 0.4858210770 0.0117303962 ********** 371 -154.2458612696 0.170E-03 0.4855720874 0.0117256983 ********** 372 -154.2458510368 0.170E-03 0.4855269668 0.0117235910 ********** 373 -154.2458462096 0.169E-03 0.4854953377 0.0117228050 ********** 375 -154.2458405267 0.169E-03 0.4854925728 0.0117211213 ********** 377 -154.2458451437 0.169E-03 0.4855390028 0.0117216753 ********** 378 -154.2458508455 0.168E-03 0.4855610696 0.0117228239 ********** 379 -154.2458456447 0.168E-03 0.4855446254 0.0117216147 ********** 380 -154.2458446170 0.167E-03 0.4855405794 0.0117214192 ********** 381 -154.2458386735 0.167E-03 0.4854949572 0.0117206025 ********** 382 -154.2458368789 0.167E-03 0.4854695707 0.0117205881 ********** 383 -154.2458380889 0.166E-03 0.4854426560 0.0117215692 ********** 384 -154.2458525269 0.166E-03 0.4855172849 0.0117243114 ********** 385 -154.2458487526 0.166E-03 0.4855102838 0.0117234140 ********** 386 -154.2458480415 0.166E-03 0.4855063095 0.0117232505 ********** 387 -154.2458479152 0.165E-03 0.4854969841 0.0117233300 ********** 388 -154.2458432486 0.165E-03 0.4854778491 0.0117223162 ********** 389 -154.2458481709 0.165E-03 0.4854977690 0.0117233622 ********** 390 -154.2458390474 0.164E-03 0.4854307901 0.0117220646 ********** 392 -154.2458334720 0.164E-03 0.4853975985 0.0117212168 ********** 393 -154.2458384321 0.163E-03 0.4854412887 0.0117217380 ********** 398 -154.2458097149 0.161E-03 0.4851677470 0.0117190417 ********** 401 -154.2457960695 0.160E-03 0.4850847940 0.0117168082 ********** 402 -154.2457956719 0.159E-03 0.4850638760 0.0117171226 ********** 403 -154.2457941735 0.159E-03 0.4850602125 0.0117167792 ********** 404 -154.2457915573 0.158E-03 0.4850499934 0.0117162474 ********** 406 -154.2457882585 0.158E-03 0.4850518791 0.0117151696 ********** 407 -154.2457782552 0.158E-03 0.4849793849 0.0117136263 ********** 413 -154.2457395473 0.157E-03 0.4847508275 0.0117069104 ********** 415 -154.2457373899 0.156E-03 0.4847461797 0.0117063590 ********** 416 -154.2457426391 0.156E-03 0.4847685473 0.0117074758 ********** 420 -154.2457189319 0.155E-03 0.4846069057 0.0117034406 ********** 424 -154.2457117980 0.154E-03 0.4845531811 0.0117024180 ********** 425 -154.2457165892 0.153E-03 0.4845928522 0.0117030108 ********** 426 -154.2457164942 0.153E-03 0.4846014410 0.0117027626 ********** 427 -154.2457137602 0.153E-03 0.4845842801 0.0117022778 ********** 428 -154.2457131372 0.152E-03 0.4845771574 0.0117022896 ********** 430 -154.2457040815 0.152E-03 0.4845351818 0.0117004587 ********** 437 -154.2457040769 0.150E-03 0.4845410037 0.0117004103 ********** 440 -154.2456786474 0.150E-03 0.4843951680 0.0116960735 ********** 446 -154.2456648659 0.148E-03 0.4843414502 0.0116932376 ********** 452 -154.2456448386 0.146E-03 0.4842562880 0.0116891473 ********** 454 -154.2456430585 0.145E-03 0.4842388728 0.0116889554 ********** 455 -154.2456360111 0.145E-03 0.4841804174 0.0116880633 ********** ========== ================= =========== =============== =============== ================= n_d = 31328620 Using pt2-matching weight in selection # PT2 weight 1.000000 1.000000 # Total weight 1.000000 1.071104 .. >>>>> [ RES MEM : 60.262569 GB ] [ VIRT MEM : 66.203587 GB ] <<<<< .. .. >>>>> [ WALL TIME: 532215.195408 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 21979337 .. >>>>> [ RES MEM : 60.262569 GB ] [ VIRT MEM : 66.203587 GB ] <<<<< .. .. >>>>> [ WALL TIME: 532215.242473 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 21979337 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 0.9632800 1.038120 # Total weight 0.9632800 1.111934 * Correlation ratio 0.8988838515122751 Summary at N_det = 22152680 ----------------------------------- # ============ ============================= ============================= State 1 State 2 # ============ ============================= ============================= # E -154.32377306 -154.17294924 # Excit. (au) 0.00000000 0.15082383 # Excit. (eV) 0.00000000 4.10412696 # PT2 -0.07131664 0.00014194 -0.07268677 0.00014523 # rPT2 -0.07051553 0.00014035 -0.07184702 0.00014355 # # E+PT2 -154.39508971 0.00014194 -154.24563601 0.00014523 # E+rPT2 -154.39428860 0.00014035 -154.24479626 0.00014355 # Excit. (au) 0.00000000 0.00020074 0.14945370 0.00020307 # Excit. (eV) 0.00000000 0.00546239 4.06684381 0.00552589 # ============ ============================= ============================= N_det = 22152680 N_states = 2 N_sop = 1404063 * State 1 < S^2 > = -1.235748733453803E-011 E = -154.323773064915 Variance = 0.478039460744076 PT norm = 0.106586959408393 PT2 = -7.131664241310792E-002 rPT2 = -7.051553098493341E-002 E+PT2 = -154.395089707328 +/- 1.419440265692869E-004 E+rPT2 = -154.394288595900 +/- 1.403495462628941E-004 * State 2 < S^2 > = 1.113671940842303E-010 E = -154.172949238517 Variance = 0.484180417357284 PT norm = 0.108111346890060 PT2 = -7.268677259414215E-002 rPT2 = -7.184702007370874E-002 E+PT2 = -154.245636011111 +/- 1.452251556473566E-004 E+rPT2 = -154.244796258591 +/- 1.435473649554222E-004 ----- Variational Energy difference (au | eV) Delta E = 0.150823826397584 4.10412696306444 ----- Variational + perturbative Energy difference (au | eV) Delta E = 0.149453696216550 4.06684380725809 ----- Variational + renormalized perturbative Energy difference (au | eV) Delta E = 0.149492337308800 4.06789528534596 .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 60.451042 GB ] [ VIRT MEM : 66.393353 GB ] <<<<< .. .. >>>>> [ WALL TIME: 532230.803591 s ] [ CPU TIME: ************** s ] <<<<< .. Energy components ================= Vnn : Nucleus-Nucleus potential energy Ven : Electron-Nucleus potential energy Vee : Electron-Electron potential energy Vecp : Potential energy of the pseudo-potentials T : Electronic kinetic energy State 1 --------- Vnn = 98.8385716366158 Ven = -556.187356598781 Vee = 148.779492578934 Vecp = 0.000000000000000E+000 T = 154.245519318317 State 2 --------- Vnn = 98.8385716366158 Ven = -555.561296689664 Vee = 148.261983975818 Vecp = 0.000000000000000E+000 T = 154.287791838713 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 59.465214 GB ] [ VIRT MEM : 65.402943 GB ] <<<<< .. .. >>>>> [ WALL TIME: 532386.903067 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 59.465214 GB ] [ VIRT MEM : 65.402943 GB ] <<<<< .. .. >>>>> [ WALL TIME: 532386.924593 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 59.465221 GB ] [ VIRT MEM : 65.402943 GB ] <<<<< .. .. >>>>> [ WALL TIME: 532386.971241 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 59.465221 GB ] [ VIRT MEM : 65.402943 GB ] <<<<< .. .. >>>>> [ WALL TIME: 532387.087700 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of unique beta determinants 3188611 * Number of unique alpha determinants 3188611 .. >>>>> [ RES MEM : 80.305717 GB ] [ VIRT MEM : 96.485073 GB ] <<<<< .. .. >>>>> [ WALL TIME: 584805.509050 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 52105944 * Number of threads for diagonalization 72 * Memory(Gb) 83.65436796844006 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -154.3136555123 0.004569 0.603E-02 -154.1643162687 0.004559 0.544E-02 2 -154.3335343509 0.000436 0.671E-03 -154.1816976807 0.000474 0.837E-03 3 -154.3349506715 0.000080 0.958E-04 -154.1830235138 0.000144 0.103E-03 4 -154.3351520903 0.000016 0.122E-04 -154.1832393354 0.000049 0.285E-04 5 -154.3351863777 0.000003 0.230E-05 -154.1832934513 0.000013 0.674E-05