Date: 28/10/2020 11:11:29 =============== 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 : imidazole Task server running : tcp://172.28.1.29:41279 * mo_num 206 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.010880 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.036048 s ] [ CPU TIME: 2.478467 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.010880 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.060343 s ] [ CPU TIME: 4.078783 s ] <<<<< .. * N_int 4 MO map initialized: 227303181 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.012592 GB ] [ VIRT MEM : 4.870811 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.066291 s ] [ CPU TIME: 4.469344 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.012592 GB ] [ VIRT MEM : 4.870811 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.068194 s ] [ CPU TIME: 4.598901 s ] <<<<< .. AO map initialized : 384490315 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.015873 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.079256 s ] [ CPU TIME: 5.331061 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.015915 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.083319 s ] [ CPU TIME: 5.598456 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.015961 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.090495 s ] [ CPU TIME: 5.985711 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.016052 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.096659 s ] [ CPU TIME: 6.300431 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.016270 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.101914 s ] [ CPU TIME: 6.655425 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.016270 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.103247 s ] [ CPU TIME: 6.748603 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017746 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.255980 s ] [ CPU TIME: 15.926046 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.017883 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.265158 s ] [ CPU TIME: 16.521768 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.017910 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.268744 s ] [ CPU TIME: 16.730253 s ] <<<<< .. .. >>>>> [ RES MEM : 0.017921 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.271443 s ] [ CPU TIME: 16.908565 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.220470 1.090138 0.000000 C 6.000000 -0.807622 -0.859083 0.000000 C 6.000000 0.551194 -1.021351 0.000000 N 7.000000 -1.007266 0.502268 0.000000 N 7.000000 1.186497 0.201529 0.000000 H 1.000000 0.346620 2.157711 0.000000 H 1.000000 -1.891812 0.974232 0.000000 H 1.000000 -1.621208 -1.558740 0.000000 H 1.000000 1.104255 -1.942086 0.000000 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 2202.68785476685 MB Number of AO integrals : 191596254 cpu time : 3543.32258400000 s wall time : 53.5619359016418 s ( x 66.1537437800374 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 1.980637 GB ] [ VIRT MEM : 7.397545 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53.775469 s ] [ CPU TIME: 3551.729692 s ] <<<<< .. Buffers : 364.4832 MB / core 25.95745 % in 28.0175650119781 s 2198.03646850586 MB 50.63830 % in 48.5765528678894 s 2326.48949432373 MB 82.55319 % in 67.2167608737946 s 2333.34860610962 MB Molecular integrals provided: Size of MO map 2335.11589813232 MB Number of MO integrals: 122277981 cpu time : 4773.97756400000 s wall time : 74.1065230369568 s ( x 64.4204770154879 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 5.095772 GB ] [ VIRT MEM : 10.556320 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.848631 s ] [ CPU TIME: 8329.317910 s ] <<<<< .. * mo_label Canonical .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 5.095772 GB ] [ VIRT MEM : 10.556320 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.865765 s ] [ CPU TIME: 8330.496773 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 100000 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 5.095772 GB ] [ VIRT MEM : 10.556320 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.888001 s ] [ CPU TIME: 8332.026814 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 5.095772 GB ] [ VIRT MEM : 10.556320 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.888826 s ] [ CPU TIME: 8332.083619 s ] <<<<< .. .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 5.101776 GB ] [ VIRT MEM : 10.562290 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.917759 s ] [ CPU TIME: 8334.074756 s ] <<<<< .. .. >>>>> [ RES MEM : 5.101898 GB ] [ VIRT MEM : 10.562290 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.953117 s ] [ CPU TIME: 8336.480701 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 5.101898 GB ] [ VIRT MEM : 10.562290 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.953984 s ] [ CPU TIME: 8336.540529 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 5.102135 GB ] [ VIRT MEM : 10.568260 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.955546 s ] [ CPU TIME: 8336.641515 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 5.137016 GB ] [ VIRT MEM : 10.615181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.961483 s ] [ CPU TIME: 8337.036748 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 5.137016 GB ] [ VIRT MEM : 10.615181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.962303 s ] [ CPU TIME: 8337.092977 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 5.137016 GB ] [ VIRT MEM : 10.615181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.977472 s ] [ CPU TIME: 8338.122691 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 5.137016 GB ] [ VIRT MEM : 10.615181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.978183 s ] [ CPU TIME: 8338.171539 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 7.140553 GB ] [ VIRT MEM : 12.621048 GB ] <<<<< .. .. >>>>> [ WALL TIME: 132.932432 s ] [ CPU TIME: 8412.211282 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 7.140553 GB ] [ VIRT MEM : 12.621048 GB ] <<<<< .. .. >>>>> [ WALL TIME: 132.975992 s ] [ CPU TIME: 8412.212116 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 7.143295 GB ] [ VIRT MEM : 12.687267 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.047456 s ] [ CPU TIME: 8414.795000 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 7.143295 GB ] [ VIRT MEM : 12.687267 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.058694 s ] [ CPU TIME: 8415.568490 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 7.147484 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.096845 s ] [ CPU TIME: 8417.364843 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 7.147484 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.099951 s ] [ CPU TIME: 8417.582291 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.142982 s ] [ CPU TIME: 8420.623914 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.143742 s ] [ CPU TIME: 8420.677540 s ] <<<<< .. .. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.159199 s ] [ CPU TIME: 8421.757210 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.160048 s ] [ CPU TIME: 8421.816998 s ] <<<<< .. .. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.160411 s ] [ CPU TIME: 8421.842637 s ] <<<<< .. * Nuclear repulsion energy 163.5043497210638 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.164073 s ] [ CPU TIME: 8422.098686 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 7.155811 GB ] [ VIRT MEM : 12.697147 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.175790 s ] [ CPU TIME: 8422.928568 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 7.155811 GB ] [ VIRT MEM : 12.697147 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.176642 s ] [ CPU TIME: 8422.989515 s ] <<<<< .. * Target maximum memory (GB) 2000 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 7.155811 GB ] [ VIRT MEM : 12.697147 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.189271 s ] [ CPU TIME: 8423.884250 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.156643 GB ] [ VIRT MEM : 12.697147 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.231993 s ] [ CPU TIME: 8426.910628 s ] <<<<< .. * Energy of state 1 -224.8947799882117 * 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 : 7.157646 GB ] [ VIRT MEM : 12.709343 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.276591 s ] [ CPU TIME: 8430.063855 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 7.157646 GB ] [ VIRT MEM : 12.709343 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.277447 s ] [ CPU TIME: 8430.125149 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 7.158012 GB ] [ VIRT MEM : 12.715313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.278609 s ] [ CPU TIME: 8430.201100 s ] <<<<< .. .. >>>>> [ RES MEM : 7.158012 GB ] [ VIRT MEM : 12.715313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.278975 s ] [ CPU TIME: 8430.227782 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 7.158012 GB ] [ VIRT MEM : 12.715313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.279358 s ] [ CPU TIME: 8430.254934 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.8947799882117 * Estimated memory/thread (Gb) 0.2384185791015625E-06 * Number of virtual MOs 0 * Number of active MOs 201 Active MOs: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 7.160122 GB ] [ VIRT MEM : 12.732006 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.345865 s ] [ CPU TIME: 8434.293227 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 7.160366 GB ] [ VIRT MEM : 12.732006 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.514538 s ] [ CPU TIME: 8453.275047 s ] <<<<< .. .. >>>>> [ RES MEM : 7.161346 GB ] [ VIRT MEM : 12.732006 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.522733 s ] [ CPU TIME: 8453.829385 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Saved determinants 5 * Number of unique beta determinants 5 * Number of unique alpha determinants 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.161354 GB ] [ VIRT MEM : 12.732010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.565047 s ] [ CPU TIME: 8456.739970 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3536800349053209E-10 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.89477999 # PT2 -1.04906322 0.00000000 # rPT2 -0.72725753 0.00000000 # # E+PT2 -225.94384321 0.00000000 # E+rPT2 -225.62203752 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -224.894779988212 Variance = 3.79810195702964 PT norm = 0.665200764854928 PT2 = -1.04906321792698 rPT2 = -0.727257534921119 E+PT2 = -225.943843206139 +/- 0.000000000000000E+000 E+rPT2 = -225.622037523133 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 7.161354 GB ] [ VIRT MEM : 12.732010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.567405 s ] [ CPU TIME: 8456.904338 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 = 163.504349721064 Ven = -852.577433714697 Vee = 239.655682399467 Vecp = 0.000000000000000E+000 T = 224.522621605954 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 7.179089 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.604192 s ] [ CPU TIME: 8459.459773 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 7.179089 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.607553 s ] [ CPU TIME: 8459.686176 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 7.179089 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.610597 s ] [ CPU TIME: 8459.892021 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.179508 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.638262 s ] [ CPU TIME: 8461.827111 s ] <<<<< .. * Energy of state 1 -224.9109654083970 * S^2 of state 1 0.000000000000000 * Saved determinants 5 -------------------------------------------------------------------------------- * Number of unique beta determinants 5 * Number of unique alpha determinants 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.179680 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.686864 s ] [ CPU TIME: 8465.267077 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 7.179680 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.687240 s ] [ CPU TIME: 8465.293958 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9109654083970 .. >>>>> [ RES MEM : 7.186222 GB ] [ VIRT MEM : 12.761440 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.696711 s ] [ CPU TIME: 8465.973902 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 7.186222 GB ] [ VIRT MEM : 12.761440 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.697080 s ] [ CPU TIME: 8466.000724 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) 0.2289864551275968E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.8470610125 0.896E-01 3.7243808364 0.3386640127 3.6362 4 -225.9216701842 0.00 3.7665860008 0.3978232466 3.6363 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.192722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 144.387105 s ] [ CPU TIME: 8500.197549 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 7.192722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 144.387475 s ] [ CPU TIME: 8500.224700 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 0.2189462768091751E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.91096541 # PT2 -1.01070478 0.00000000 # rPT2 -0.72305621 0.00000000 # # E+PT2 -225.92167018 0.00000000 # E+rPT2 -225.63402162 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -224.910965408397 Variance = 3.76658600082509 PT norm = 0.630732309757335 PT2 = -1.01070477580858 rPT2 = -0.723056207776876 E+PT2 = -225.921670184206 +/- 0.000000000000000E+000 E+rPT2 = -225.634021616174 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.516666439607 Vee = 239.577878972855 Vecp = 0.000000000000000E+000 T = 224.523472337292 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7273 -227.69650630 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.192909 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 144.560782 s ] [ CPU TIME: 8512.447299 s ] <<<<< .. * Energy of state 1 -224.9184637035317 * S^2 of state 1 0.2627566696457652E-02 * Saved determinants 10 -------------------------------------------------------------------------------- * Number of unique beta determinants 7 * Number of unique alpha determinants 6 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.193081 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 144.612899 s ] [ CPU TIME: 8516.080294 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 7.193081 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 144.613293 s ] [ CPU TIME: 8516.108105 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9184637035317 .. >>>>> [ RES MEM : 7.193081 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 144.618500 s ] [ CPU TIME: 8516.476918 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 7.193081 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 144.618882 s ] [ CPU TIME: 8516.504171 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) 0.2299601100385189E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.8299233668 0.979E-01 3.6947605735 0.3184366033 3.7370 9 -225.9108401885 0.00 3.7527856302 0.3758590897 3.7372 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.193588 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 148.375198 s ] [ CPU TIME: 8566.714584 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 7.193588 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 148.375606 s ] [ CPU TIME: 8566.741764 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 0.3179186832679460E-01 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.91846370 # PT2 -0.99237648 0.00000000 # rPT2 -0.72127770 0.00000000 # # E+PT2 -225.91084019 0.00000000 # E+rPT2 -225.63974141 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 2.627566696457652E-003 E = -224.918463703532 Variance = 3.75278563018730 PT norm = 0.613073478241795 PT2 = -0.992376484974071 rPT2 = -0.721277703789790 E+PT2 = -225.910840188506 +/- 0.000000000000000E+000 E+rPT2 = -225.639741407321 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.488783236673 Vee = 239.542550654571 Vecp = 0.000000000000000E+000 T = 224.523419157506 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7231 -227.95942011 -0.7273 -227.76091896 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.193626 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 149.153098 s ] [ CPU TIME: 8582.418826 s ] <<<<< .. * Energy of state 1 -224.9265670510466 * S^2 of state 1 0.7845974544777197E-03 * Saved determinants 20 -------------------------------------------------------------------------------- * Number of unique beta determinants 10 * Number of unique alpha determinants 10 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 149.205842 s ] [ CPU TIME: 8585.981674 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 149.206212 s ] [ CPU TIME: 8586.007450 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9265670510466 .. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 149.211295 s ] [ CPU TIME: 8586.356250 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 149.211664 s ] [ CPU TIME: 8586.382300 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) 0.2319074198603630E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.7494696241 0.182 3.5494845849 0.2752484262 3.8625 19 -225.9017842243 0.00 3.7334641659 0.3612974481 4.5146 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 153.749436 s ] [ CPU TIME: 8675.328058 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 153.749809 s ] [ CPU TIME: 8675.353625 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 0.4248612912681983E-01 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.92656705 # PT2 -0.97521717 0.00000000 # rPT2 -0.71638801 0.00000000 # # E+PT2 -225.90178422 0.00000000 # E+rPT2 -225.64295506 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 7.845974544777197E-004 E = -224.926567051047 Variance = 3.73346416593640 PT norm = 0.601080234318972 PT2 = -0.975217173236045 rPT2 = -0.716388012484045 E+PT2 = -225.901784224283 +/- 0.000000000000000E+000 E+rPT2 = -225.642955063531 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.494839823988 Vee = 239.528393610582 Vecp = 0.000000000000000E+000 T = 224.535529441295 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7213 -226.11378740 -0.7231 -226.49928885 -0.7273 -227.02774066 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.194008 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 153.802246 s ] [ CPU TIME: 8678.844376 s ] <<<<< .. * Energy of state 1 -224.9352366981868 * S^2 of state 1 0.1801936946699646E-04 * Saved determinants 40 -------------------------------------------------------------------------------- * Number of unique beta determinants 16 * Number of unique alpha determinants 16 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.194088 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 153.851825 s ] [ CPU TIME: 8682.183710 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 7.194088 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 153.852197 s ] [ CPU TIME: 8682.209692 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9352366981868 .. >>>>> [ RES MEM : 7.194088 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 153.857543 s ] [ CPU TIME: 8682.577006 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 7.194088 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 153.857910 s ] [ CPU TIME: 8682.602602 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) 0.2358020395040512E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.7959943168 0.120 3.7738402378 0.2789163628 5.8869 39 -225.8929180187 0.00 3.7140712131 0.3474359784 5.8875 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.194847 GB ] [ VIRT MEM : 12.766834 GB ] <<<<< .. .. >>>>> [ WALL TIME: 159.769033 s ] [ CPU TIME: 8864.002371 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 7.194847 GB ] [ VIRT MEM : 12.766834 GB ] <<<<< .. .. >>>>> [ WALL TIME: 159.769418 s ] [ CPU TIME: 8864.026306 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 0.5385609744805889E-01 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.93523670 # PT2 -0.95768132 0.00000000 # rPT2 -0.71074347 0.00000000 # # E+PT2 -225.89291802 0.00000000 # E+rPT2 -225.64598017 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 1.801936946699646E-005 E = -224.935236698187 Variance = 3.71407121312228 PT norm = 0.589437001234414 PT2 = -0.957681320497412 rPT2 = -0.710743468210926 E+PT2 = -225.892918018684 +/- 0.000000000000000E+000 E+rPT2 = -225.645980166398 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.528725654810 Vee = 239.535048693959 Vecp = 0.000000000000000E+000 T = 224.554090541600 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7164 -226.02689172 -0.7213 -226.06598402 -0.7231 -226.25952902 -0.7273 -226.60916870 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.195583 GB ] [ VIRT MEM : 12.768745 GB ] <<<<< .. .. >>>>> [ WALL TIME: 159.852732 s ] [ CPU TIME: 8869.191241 s ] <<<<< .. * Energy of state 1 -224.9444120074430 * S^2 of state 1 0.2287494448073997E-02 * Saved determinants 80 -------------------------------------------------------------------------------- * Number of unique beta determinants 34 * Number of unique alpha determinants 34 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.195820 GB ] [ VIRT MEM : 12.768913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 159.907053 s ] [ CPU TIME: 8872.664431 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 7.195820 GB ] [ VIRT MEM : 12.768913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 159.907436 s ] [ CPU TIME: 8872.689908 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9444120074430 .. >>>>> [ RES MEM : 7.195820 GB ] [ VIRT MEM : 12.768913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 159.912818 s ] [ CPU TIME: 8873.043804 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 7.195820 GB ] [ VIRT MEM : 12.768913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 159.913183 s ] [ CPU TIME: 8873.068212 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) 0.2435912787914276E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.7720019133 0.139 3.7643065549 0.2610824052 8.0992 78 -225.8841259704 0.00 3.6900201744 0.3343224061 8.8115 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.202602 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168.759994 s ] [ CPU TIME: 9325.749528 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 7.202602 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168.760374 s ] [ CPU TIME: 9325.773932 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 0.6583412135461006E-01 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.94441201 # PT2 -0.93971396 0.00000000 # rPT2 -0.70426305 0.00000000 # # E+PT2 -225.88412597 0.00000000 # E+rPT2 -225.64867505 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 2.287494448073997E-003 E = -224.944412007443 Variance = 3.69002017444806 PT norm = 0.578206196896617 PT2 = -0.939713962942077 rPT2 = -0.704263046640896 E+PT2 = -225.884125970385 +/- 0.000000000000000E+000 E+rPT2 = -225.648675054084 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.524314645698 Vee = 239.513826985350 Vecp = 0.000000000000000E+000 T = 224.561725931841 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7107 -225.94154332 -0.7164 -225.98006006 -0.7213 -226.01717663 -0.7231 -226.13770341 -0.7273 -226.37275268 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.203590 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168.819818 s ] [ CPU TIME: 9329.656338 s ] <<<<< .. * Energy of state 1 -224.9551551301510 * S^2 of state 1 0.8964980396519971E-02 * Saved determinants 160 -------------------------------------------------------------------------------- * Number of unique beta determinants 65 * Number of unique alpha determinants 65 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.203663 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168.875204 s ] [ CPU TIME: 9333.384054 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 7.203663 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168.875595 s ] [ CPU TIME: 9333.412394 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9551551301510 .. >>>>> [ RES MEM : 7.203663 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168.880751 s ] [ CPU TIME: 9333.782155 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 7.203663 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 168.881117 s ] [ CPU TIME: 9333.808934 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) 0.2591697573661804E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.7102745743 0.199 3.6884488292 0.2345187758 9.6838 72 -225.8555142405 0.116E-01 3.6476973857 0.3100992989 11.0846 123 -225.8676433097 0.696E-02 3.6551174662 0.3172415490 12.1263 135 -225.8689851243 0.635E-02 3.6548308518 0.3181448551 13.1420 149 -225.8699653620 0.576E-02 3.6571519885 0.3184684434 14.1950 156 -225.8752521442 0.00 3.6624160385 0.3208984987 14.4747 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.204052 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 183.379585 s ] [ CPU TIME: 10224.295438 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 7.204052 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 183.379964 s ] [ CPU TIME: 10224.319336 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 0.7976168191044399E-01 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.95515513 # PT2 -0.92009701 0.00000000 # rPT2 -0.69656905 0.00000000 # # E+PT2 -225.87525214 0.00000000 # E+rPT2 -225.65172418 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 8.964980396519971E-003 E = -224.955155130151 Variance = 3.66241603854100 PT norm = 0.566479036445011 PT2 = -0.920097014088633 rPT2 = -0.696569051272382 E+PT2 = -225.875252144240 +/- 0.000000000000000E+000 E+rPT2 = -225.651724181423 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.512912990029 Vee = 239.487739705114 Vecp = 0.000000000000000E+000 T = 224.565668433700 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7043 -225.92777422 -0.7107 -225.93382903 -0.7164 -225.95687723 -0.7213 -225.98502529 -0.7231 -226.06561971 -0.7273 -226.22813366 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.213974 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 183.486399 s ] [ CPU TIME: 10231.502425 s ] <<<<< .. * Energy of state 1 -224.9697114899798 * S^2 of state 1 0.1759536416877209E-01 * Saved determinants 320 -------------------------------------------------------------------------------- * Number of unique beta determinants 109 * Number of unique alpha determinants 109 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.213974 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 183.548274 s ] [ CPU TIME: 10235.550118 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 7.213974 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 183.548651 s ] [ CPU TIME: 10235.578416 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9697114899798 .. >>>>> [ RES MEM : 7.213974 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 183.553856 s ] [ CPU TIME: 10235.951586 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 7.213974 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 183.554223 s ] [ CPU TIME: 10235.978293 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) 0.2903267145156860E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.7202348052 0.173 3.6029034708 0.2273242600 11.1076 75 -225.8489892722 0.992E-02 3.6081547621 0.2956961969 12.3365 76 -225.8492702959 0.979E-02 3.6081578687 0.2958808918 13.6108 129 -225.8586335209 0.587E-02 3.6149586916 0.3013968127 14.9263 152 -225.8592339554 0.511E-02 3.6148325613 0.3017455006 16.4987 161 -225.8598551854 0.483E-02 3.6144724665 0.3021920074 17.6742 180 -225.8613091938 0.434E-02 3.6167150653 0.3029351634 18.9529 199 -225.8621236486 0.399E-02 3.6232552807 0.3028444372 20.0791 218 -225.8623895259 0.368E-02 3.6263128261 0.3026617610 21.9676 230 -225.8616136563 0.378E-02 3.6273174497 0.3020994521 23.0452 258 -225.8620122911 0.342E-02 3.6257682764 0.3024718397 24.4359 281 -225.8621658760 0.317E-02 3.6273877273 0.3023801470 25.4417 299 -225.8610099728 0.347E-02 3.6306152065 0.3015247116 26.4577 313 -225.8636633143 0.00 3.6255382789 0.3033773959 27.3289 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.214211 GB ] [ VIRT MEM : 12.774982 GB ] <<<<< .. .. >>>>> [ WALL TIME: 210.909854 s ] [ CPU TIME: 12043.801649 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 7.214211 GB ] [ VIRT MEM : 12.774982 GB ] <<<<< .. .. >>>>> [ WALL TIME: 210.910236 s ] [ CPU TIME: 12043.824515 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 0.9848977875120646E-01 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.96971149 # PT2 -0.89395182 0.00000000 # rPT2 -0.68587335 0.00000000 # # E+PT2 -225.86366331 0.00000000 # E+rPT2 -225.65558484 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 1.759536416877209E-002 E = -224.969711489980 Variance = 3.62553827894515 PT norm = 0.550797055051239 PT2 = -0.893951824351459 rPT2 = -0.685873352718633 E+PT2 = -225.863663314331 +/- 0.000000000000000E+000 E+rPT2 = -225.655584842698 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.496083869208 Vee = 239.450722370095 Vecp = 0.000000000000000E+000 T = 224.571300288070 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6966 -225.90315396 -0.7043 -225.91270403 -0.7107 -225.92019744 -0.7164 -225.93614663 -0.7213 -225.95710337 -0.7231 -226.01132229 -0.7273 -226.12263194 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.225399 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 211.270613 s ] [ CPU TIME: 12068.164696 s ] <<<<< .. * Energy of state 1 -224.9891580837360 * S^2 of state 1 0.1973092732491255E-01 * Saved determinants 640 -------------------------------------------------------------------------------- * Number of unique beta determinants 217 * Number of unique alpha determinants 217 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.225483 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 211.746890 s ] [ CPU TIME: 12085.418007 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 7.225483 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 211.747271 s ] [ CPU TIME: 12085.445435 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9891580837360 .. >>>>> [ RES MEM : 7.225483 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 211.752811 s ] [ CPU TIME: 12085.843093 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 7.225483 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 211.753178 s ] [ CPU TIME: 12085.869884 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) 0.3526406288146973E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.6816476009 0.202 3.6267971752 0.2042036750 18.2835 148 -225.8482898844 0.560E-02 3.5759093952 0.2823614739 20.3615 189 -225.8513454541 0.456E-02 3.5753804405 0.2842153555 21.5325 196 -225.8510366367 0.443E-02 3.5761722879 0.2838860255 22.5923 222 -225.8496945047 0.424E-02 3.5780084550 0.2826894268 23.9185 237 -225.8509901524 0.406E-02 3.5810392527 0.2832430058 25.6024 244 -225.8511569630 0.395E-02 3.5800575401 0.2834317571 26.7657 266 -225.8514311201 0.373E-02 3.5795788513 0.2835891017 28.2461 286 -225.8507416400 0.355E-02 3.5805115813 0.2830746119 29.4537 311 -225.8493402220 0.360E-02 3.5794750251 0.2823304330 30.7284 313 -225.8493879183 0.358E-02 3.5792663640 0.2823783046 31.8745 334 -225.8505683794 0.343E-02 3.5803769062 0.2830262025 33.0254 359 -225.8501814715 0.325E-02 3.5789656945 0.2828382373 34.1885 376 -225.8487345681 0.334E-02 3.5755986375 0.2821909580 35.3944 388 -225.8491911447 0.324E-02 3.5761933981 0.2823928937 36.4984 400 -225.8501213658 0.320E-02 3.5797178042 0.2826432247 37.5834 416 -225.8501017906 0.320E-02 3.5807472469 0.2825399069 38.7157 422 -225.8501970925 0.316E-02 3.5802648628 0.2826434485 39.7987 456 -225.8501044267 0.307E-02 3.5770926190 0.2828255873 41.1754 466 -225.8505427848 0.302E-02 3.5779612768 0.2830332363 42.3744 490 -225.8510133889 0.288E-02 3.5776117153 0.2833387728 43.4693 497 -225.8510949565 0.283E-02 3.5771780229 0.2834300906 44.4892 514 -225.8516737137 0.277E-02 3.5784816000 0.2836885980 45.5473 532 -225.8509321809 0.278E-02 3.5780279542 0.2832255443 46.8138 540 -225.8501555523 0.287E-02 3.5758054653 0.2829200714 48.3208 567 -225.8504721780 0.273E-02 3.5744251840 0.2832487507 49.4371 584 -225.8501607371 0.273E-02 3.5759475132 0.2828984304 50.5417 606 -225.8504019368 0.263E-02 3.5748900627 0.2831497933 51.8316 630 -225.8520170742 0.00 3.5750957965 0.2840177515 52.8356 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.226273 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.614779 s ] [ CPU TIME: 15733.970593 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 7.226273 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.615146 s ] [ CPU TIME: 15733.994347 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 0.1231483338518517 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.98915808 # PT2 -0.86285899 0.00000000 # rPT2 -0.67199927 0.00000000 # # E+PT2 -225.85201707 0.00000000 # E+rPT2 -225.66115735 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 1.973092732491255E-002 E = -224.989158083736 Variance = 3.57509579646215 PT norm = 0.532933158543014 PT2 = -0.862858990414702 rPT2 = -0.671999269031717 E+PT2 = -225.852017074151 +/- 0.000000000000000E+000 E+rPT2 = -225.661157352768 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.448271602003 Vee = 239.388291899788 Vecp = 0.000000000000000E+000 T = 224.566471897415 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6859 -225.93106510 -0.6966 -225.91966621 -0.7043 -225.91960763 -0.7107 -225.92205578 -0.7164 -225.93084951 -0.7213 -225.94438534 -0.7231 -225.98016445 =========== =================== * Number of unique alpha determinants 389 * Number of unique beta determinants 389 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 7.226742 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.686214 s ] [ CPU TIME: 15738.424106 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 7.226742 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.687259 s ] [ CPU TIME: 15738.495684 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 7.226742 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.688610 s ] [ CPU TIME: 15738.588382 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 7.226742 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.689414 s ] [ CPU TIME: 15738.643458 s ] <<<<< .. .. >>>>> [ RES MEM : 7.226742 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.689767 s ] [ CPU TIME: 15738.667987 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) 0.3389708697795868E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -224.9891795581 0.019698 0.153E-01 2 -225.0147359668 0.024477 0.101E-02 3 -225.0149546907 0.023989 0.397E-04 4 -225.0149785214 0.024280 0.669E-06 5 -225.0149790687 0.024288 0.215E-07 6 -225.0149790887 0.024289 0.590E-09 7 -225.0149790893 0.024289 0.136E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 7.227192 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.779853 s ] [ CPU TIME: 15744.981798 s ] <<<<< .. .. >>>>> [ RES MEM : 7.227192 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.780264 s ] [ CPU TIME: 15745.010779 s ] <<<<< .. * Energy of state 1 -225.0149790893474 * S^2 of state 1 0.2428872686481483E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.227348 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.876741 s ] [ CPU TIME: 15750.340925 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 7.227348 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.877115 s ] [ CPU TIME: 15750.368190 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 43 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.0149790893474 .. >>>>> [ RES MEM : 7.227348 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.890305 s ] [ CPU TIME: 15751.310676 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 7.227348 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264.890676 s ] [ CPU TIME: 15751.338356 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 43 * pt2_n_tasks_max 1 * Number of tasks 1280 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4772809743881225E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.8369813406 0.374E-03 3.5085178698 0.2593868513 31.6634 4 -225.8370314471 0.216E-03 3.5094142879 0.2593558047 33.6125 8 -225.8370659810 0.208E-03 3.5093579368 0.2593672501 36.6821 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.225925 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 301.615149 s ] [ CPU TIME: 18206.173645 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 7.225925 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 301.615534 s ] [ CPU TIME: 18206.196730 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 43 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1555015579960419 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.01497909 # PT2 -0.82208689 0.00020846 # rPT2 -0.65277773 0.00016553 # # E+PT2 -225.83706598 0.00020846 # E+rPT2 -225.66775682 0.00016553 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 2.428872686481483E-002 E = -225.014979089347 Variance = 3.50935793679427 PT norm = 0.509281111081329 PT2 = -0.822086891689460 rPT2 = -0.652777727562329 E+PT2 = -225.837065981037 +/- 2.084619136811298E-004 E+rPT2 = -225.667756816910 +/- 1.655290890436258E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.397042883539 Vee = 239.314042652528 Vecp = 0.000000000000000E+000 T = 224.563671420600 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6720 -225.89187949 -0.6859 -225.90697719 -0.6966 -225.90848621 -0.7043 -225.91076979 -0.7107 -225.91359758 -0.7164 -225.91990836 -0.7213 -225.92943998 =========== =================== * Number of unique alpha determinants 670 * Number of unique beta determinants 671 .. >>>>> [ RES MEM : 7.226776 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 301.685889 s ] [ CPU TIME: 18210.533560 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) 0.6222873926162720E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.0150221526 0.024196 0.176E-01 2 -225.0478013189 0.029826 0.113E-02 3 -225.0480745399 0.029175 0.333E-04 4 -225.0481015452 0.029577 0.617E-06 5 -225.0481022278 0.029584 0.246E-07 6 -225.0481022525 0.029584 0.659E-09 7 -225.0481022533 0.029584 0.209E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 7.227718 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 301.797052 s ] [ CPU TIME: 18218.016932 s ] <<<<< .. .. >>>>> [ RES MEM : 7.227718 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 301.797458 s ] [ CPU TIME: 18218.045135 s ] <<<<< .. * Energy of state 1 -225.0481022532782 * S^2 of state 1 0.2958409532178079E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.227882 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 301.939911 s ] [ CPU TIME: 18224.731870 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 7.227882 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 301.940300 s ] [ CPU TIME: 18224.758837 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 57 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.0481022532782 .. >>>>> [ RES MEM : 7.227882 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 301.953479 s ] [ CPU TIME: 18225.662868 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 7.227882 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< .. .. >>>>> [ WALL TIME: 301.953850 s ] [ CPU TIME: 18225.688766 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 57 * pt2_n_tasks_max 1 * Number of tasks 2560 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7265408039093017E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.8228011079 0.145E-02 3.4268045733 0.2325375629 61.3033 8 -225.8221653650 0.246E-03 3.4232879988 0.2324025635 70.3378 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.271736 GB ] [ VIRT MEM : 12.824139 GB ] <<<<< .. .. >>>>> [ WALL TIME: 372.330326 s ] [ CPU TIME: 22832.855400 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 7.271736 GB ] [ VIRT MEM : 12.824139 GB ] <<<<< .. .. >>>>> [ WALL TIME: 372.330703 s ] [ CPU TIME: 22832.880116 s ] <<<<< .. * Number of selectors 2560 * 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 0.1962147327024601 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.04810225 # PT2 -0.77400164 0.00014263 # rPT2 -0.62807811 0.00011574 # # E+PT2 -225.82210390 0.00014263 # E+rPT2 -225.67618036 0.00011574 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 2.958409532178079E-002 E = -225.048102253278 Variance = 3.42427505362282 PT norm = 0.482009773661388 PT2 = -0.774001642499777 rPT2 = -0.628078106737723 E+PT2 = -225.822103895778 +/- 1.426345710991263E-004 E+rPT2 = -225.676180360016 +/- 1.157434900033978E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.403514489568 Vee = 239.266207047137 Vecp = 0.000000000000000E+000 T = 224.584855468089 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6528 -225.89037972 -0.6720 -225.89098907 -0.6859 -225.89845388 -0.6966 -225.90103094 -0.7043 -225.90348249 -0.7107 -225.90606357 -0.7164 -225.91068440 =========== =================== * Number of unique alpha determinants 1155 * Number of unique beta determinants 1154 .. >>>>> [ RES MEM : 7.272472 GB ] [ VIRT MEM : 12.824139 GB ] <<<<< .. .. >>>>> [ WALL TIME: 372.405005 s ] [ CPU TIME: 22837.780912 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) 0.1156704127788544E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.0481108295 0.029578 0.198E-01 2 -225.0883794570 0.032856 0.130E-02 3 -225.0887507319 0.032025 0.427E-04 4 -225.0887904403 0.032498 0.821E-06 5 -225.0887915727 0.032536 0.323E-07 6 -225.0887916113 0.032537 0.118E-08 7 -225.0887916127 0.032537 0.528E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 7.279423 GB ] [ VIRT MEM : 12.827595 GB ] <<<<< .. .. >>>>> [ WALL TIME: 372.512544 s ] [ CPU TIME: 22845.341898 s ] <<<<< .. .. >>>>> [ RES MEM : 7.279423 GB ] [ VIRT MEM : 12.827595 GB ] <<<<< .. .. >>>>> [ WALL TIME: 372.512934 s ] [ CPU TIME: 22845.370765 s ] <<<<< .. * Energy of state 1 -225.0887916127344 * S^2 of state 1 0.3253715868563491E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.278801 GB ] [ VIRT MEM : 12.826439 GB ] <<<<< .. .. >>>>> [ WALL TIME: 372.751801 s ] [ CPU TIME: 22855.770482 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 7.278801 GB ] [ VIRT MEM : 12.826439 GB ] <<<<< .. .. >>>>> [ WALL TIME: 372.752188 s ] [ CPU TIME: 22855.798844 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 72 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.0887916127344 .. >>>>> [ RES MEM : 7.279186 GB ] [ VIRT MEM : 12.828049 GB ] <<<<< .. .. >>>>> [ WALL TIME: 372.765294 s ] [ CPU TIME: 22856.737418 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 7.279186 GB ] [ VIRT MEM : 12.828049 GB ] <<<<< .. .. >>>>> [ WALL TIME: 372.765677 s ] [ CPU TIME: 22856.765568 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 72 * pt2_n_tasks_max 1 * Number of tasks 5120 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1225056588649750 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.8064238499 0.917E-03 3.3141666081 0.2032021874 114.3978 19 -225.8070423152 0.187E-03 3.3165495382 0.2033669957 127.6780 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.391029 GB ] [ VIRT MEM : 12.929852 GB ] <<<<< .. .. >>>>> [ WALL TIME: 500.487720 s ] [ CPU TIME: 32001.801515 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 7.391029 GB ] [ VIRT MEM : 12.929852 GB ] <<<<< .. .. >>>>> [ WALL TIME: 500.488106 s ] [ CPU TIME: 32001.829689 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 72 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2453073242585778 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.08879161 # PT2 -0.71826959 0.00017877 # rPT2 -0.59688047 0.00014856 # # E+PT2 -225.80706121 0.00017877 # E+rPT2 -225.68567209 0.00014856 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 3.253715868563491E-002 E = -225.088791612734 Variance = 3.31665332488455 PT norm = 0.450968487974190 PT2 = -0.718269594619276 rPT2 = -0.596880474310737 E+PT2 = -225.807061207354 +/- 1.787704639395438E-004 E+rPT2 = -225.685672087045 +/- 1.485578675588307E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.412524125815 Vee = 239.197880622328 Vecp = 0.000000000000000E+000 T = 224.621502169688 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6281 -225.86727005 -0.6528 -225.87670530 -0.6720 -225.88100600 -0.6859 -225.88710386 -0.6966 -225.89039261 -0.7043 -225.89315711 -0.7107 -225.89576901 =========== =================== * Number of unique alpha determinants 1950 * Number of unique beta determinants 1950 .. >>>>> [ RES MEM : 7.392460 GB ] [ VIRT MEM : 12.929852 GB ] <<<<< .. .. >>>>> [ WALL TIME: 500.578822 s ] [ CPU TIME: 32008.201020 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) 0.2155869826674461E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.0888153048 0.032577 0.214E-01 2 -225.1373462209 0.038059 0.122E-02 3 -225.1377635947 0.037037 0.409E-04 4 -225.1378066832 0.037440 0.578E-06 5 -225.1378075786 0.037479 0.213E-07 6 -225.1378076070 0.037479 0.953E-09 7 -225.1378076081 0.037480 0.286E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 7.404152 GB ] [ VIRT MEM : 12.939030 GB ] <<<<< .. .. >>>>> [ WALL TIME: 500.768090 s ] [ CPU TIME: 32021.605944 s ] <<<<< .. .. >>>>> [ RES MEM : 7.401699 GB ] [ VIRT MEM : 12.934441 GB ] <<<<< .. .. >>>>> [ WALL TIME: 500.768835 s ] [ CPU TIME: 32021.659307 s ] <<<<< .. * Energy of state 1 -225.1378076080937 * S^2 of state 1 0.3747975361696575E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.399723 GB ] [ VIRT MEM : 12.931725 GB ] <<<<< .. .. >>>>> [ WALL TIME: 501.294633 s ] [ CPU TIME: 32045.611239 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 7.399723 GB ] [ VIRT MEM : 12.931725 GB ] <<<<< .. .. >>>>> [ WALL TIME: 501.295046 s ] [ CPU TIME: 32045.641070 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 87 * pt2_n_tasks_max 2 * PT2 Energy denominator -225.1378076080937 .. >>>>> [ RES MEM : 7.400063 GB ] [ VIRT MEM : 12.929852 GB ] <<<<< .. .. >>>>> [ WALL TIME: 501.308086 s ] [ CPU TIME: 32046.563091 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 7.400063 GB ] [ VIRT MEM : 12.929852 GB ] <<<<< .. .. >>>>> [ WALL TIME: 501.308454 s ] [ CPU TIME: 32046.589353 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 87 * pt2_n_tasks_max 2 * Number of tasks 10669 * Number of fragmented tasks 429 * Number of threads for PT2 72 * Memory (Gb) 0.2222451448440552 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.7918540878 0.141E-02 3.1770540205 0.1733498439 111.7684 8 -225.7923310923 0.481E-03 3.1782854070 0.1734979249 132.6119 9 -225.7928322101 0.507E-03 3.1805356284 0.1736360392 134.0205 12 -225.7930908747 0.432E-03 3.1814622080 0.1737122199 150.8378 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.568375 GB ] [ VIRT MEM : 13.076130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 653.544362 s ] [ CPU TIME: 42957.857758 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 7.568375 GB ] [ VIRT MEM : 13.076130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 653.544755 s ] [ CPU TIME: 42957.886003 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 87 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3032712500831359 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.13780761 # PT2 -0.65532065 0.00032456 # rPT2 -0.55832635 0.00027652 # # E+PT2 -225.79312826 0.00032456 # E+rPT2 -225.69613396 0.00027652 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 3.747975361696575E-002 E = -225.137807608094 Variance = 3.18154588587205 PT norm = 0.416801290209076 PT2 = -0.655320653482551 rPT2 = -0.558326348993288 E+PT2 = -225.793128261576 +/- 3.245567188736065E-004 E+rPT2 = -225.696133957087 +/- 2.765189330245435E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.435264471907 Vee = 239.128047364958 Vecp = 0.000000000000000E+000 T = 224.665059777791 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5969 -225.84763883 -0.6281 -225.85570254 -0.6528 -225.86373821 -0.6720 -225.86891697 -0.6859 -225.87440196 -0.6966 -225.87798378 -0.7043 -225.88091794 =========== =================== * Number of unique alpha determinants 3417 * Number of unique beta determinants 3417 .. >>>>> [ RES MEM : 7.569668 GB ] [ VIRT MEM : 13.076130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 653.686384 s ] [ CPU TIME: 42967.863508 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) 0.4104668647050858E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.1378101516 0.037485 0.224E-01 2 -225.1946366664 0.041157 0.135E-02 3 -225.1951637168 0.039865 0.393E-04 4 -225.1952122594 0.040192 0.627E-06 5 -225.1952132682 0.040218 0.233E-07 6 -225.1952133024 0.040217 0.888E-09 7 -225.1952133037 0.040217 0.322E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 7.589180 GB ] [ VIRT MEM : 13.099281 GB ] <<<<< .. .. >>>>> [ WALL TIME: 654.168128 s ] [ CPU TIME: 43002.421562 s ] <<<<< .. .. >>>>> [ RES MEM : 7.581963 GB ] [ VIRT MEM : 13.085411 GB ] <<<<< .. .. >>>>> [ WALL TIME: 654.169556 s ] [ CPU TIME: 43002.524628 s ] <<<<< .. * Energy of state 1 -225.1952133036686 * S^2 of state 1 0.4021734906064982E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.574097 GB ] [ VIRT MEM : 13.076130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 654.790399 s ] [ CPU TIME: 43026.493103 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 7.574097 GB ] [ VIRT MEM : 13.076130 GB ] <<<<< .. .. >>>>> [ WALL TIME: 654.790823 s ] [ CPU TIME: 43026.524147 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * PT2 Energy denominator -225.1952133036686 .. >>>>> [ RES MEM : 7.579456 GB ] [ VIRT MEM : 13.081036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 654.807432 s ] [ CPU TIME: 43027.716099 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 7.579456 GB ] [ VIRT MEM : 13.081036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 654.807853 s ] [ CPU TIME: 43027.746827 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * Number of tasks 21846 * Number of fragmented tasks 683 * Number of threads for PT2 72 * Memory (Gb) 0.4216868340969085 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.7831926673 0.458E-03 3.0199331941 0.1449066927 154.5559 4 -225.7818376000 0.164E-02 3.0121926962 0.1446015401 165.9363 8 -225.7814578341 0.824E-03 3.0094952162 0.1445341790 218.6317 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.960716 GB ] [ VIRT MEM : 13.415577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 873.529678 s ] [ CPU TIME: 58715.566669 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 7.960716 GB ] [ VIRT MEM : 13.415577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 873.530098 s ] [ CPU TIME: 58715.596989 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 0.3696436909224431 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.19521330 # PT2 -0.58639088 0.00055986 # rPT2 -0.51233131 0.00048915 # # E+PT2 -225.78160418 0.00055986 # E+rPT2 -225.70754461 0.00048915 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 4.021734906064982E-002 E = -225.195213303669 Variance = 3.01051918653585 PT norm = 0.380202650578999 PT2 = -0.586390876976628 rPT2 = -0.512331308560803 E+PT2 = -225.781604180645 +/- 5.598563792001050E-004 E+rPT2 = -225.707544612229 +/- 4.891480454821874E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.429206981365 Vee = 239.024951441861 Vecp = 0.000000000000000E+000 T = 224.704692514772 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5583 -225.83464605 -0.5969 -225.84005755 -0.6281 -225.84632488 -0.6528 -225.85281394 -0.6720 -225.85769388 -0.6859 -225.86248499 -0.6966 -225.86594329 =========== =================== * Number of unique alpha determinants 5894 * Number of unique beta determinants 5894 .. >>>>> [ RES MEM : 7.965847 GB ] [ VIRT MEM : 13.415577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 873.806751 s ] [ CPU TIME: 58735.321694 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) 0.7818230614066124E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.1952238559 0.040217 0.233E-01 2 -225.2609650308 0.041097 0.134E-02 3 -225.2615918920 0.039667 0.448E-04 4 -225.2616516825 0.039870 0.792E-06 5 -225.2616530810 0.039876 0.309E-07 6 -225.2616531276 0.039871 0.153E-08 7 -225.2616531297 0.039871 0.584E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 7.998524 GB ] [ VIRT MEM : 13.461975 GB ] <<<<< .. .. >>>>> [ WALL TIME: 875.276544 s ] [ CPU TIME: 58840.879733 s ] <<<<< .. .. >>>>> [ RES MEM : 7.983982 GB ] [ VIRT MEM : 13.434135 GB ] <<<<< .. .. >>>>> [ WALL TIME: 875.278975 s ] [ CPU TIME: 58841.054833 s ] <<<<< .. * Energy of state 1 -225.2616531296683 * S^2 of state 1 0.3987079644943898E-01 * Saved determinants 40960 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.969730 GB ] [ VIRT MEM : 13.415577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 876.379120 s ] [ CPU TIME: 58885.621408 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 7.969730 GB ] [ VIRT MEM : 13.415577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 876.379605 s ] [ CPU TIME: 58885.656403 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * PT2 Energy denominator -225.2616531296683 .. >>>>> [ RES MEM : 7.978920 GB ] [ VIRT MEM : 13.425365 GB ] <<<<< .. .. >>>>> [ WALL TIME: 876.402267 s ] [ CPU TIME: 58887.282577 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 7.978920 GB ] [ VIRT MEM : 13.425365 GB ] <<<<< .. .. >>>>> [ WALL TIME: 876.402734 s ] [ CPU TIME: 58887.316717 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * Number of tasks 58267 * Number of fragmented tasks 14325 * Number of threads for PT2 72 * Memory (Gb) 0.8205694377422332 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.7769165736 0.246E-02 2.8208650132 0.1170025803 189.1141 4 -225.7760594808 0.172E-02 2.8150332846 0.1168443216 229.4721 7 -225.7757310733 0.111E-02 2.8124918659 0.1167831775 281.7930 9 -225.7746500982 0.143E-02 2.8073046464 0.1165213290 326.9413 20 -225.7743841028 0.673E-03 2.8065508353 0.1164049756 331.9780 22 -225.7745045414 0.639E-03 2.8067167923 0.1164460045 351.4330 24 -225.7745830237 0.582E-03 2.8078184659 0.1164415410 370.1765 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.629311 GB ] [ VIRT MEM : 13.993061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1258.784330 s ] [ CPU TIME: 86317.397245 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 8.629311 GB ] [ VIRT MEM : 13.993061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1258.784799 s ] [ CPU TIME: 86317.431090 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 0.4439918809943128 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.26165313 # PT2 -0.51292989 0.00058160 # rPT2 -0.45943283 0.00052094 # # E+PT2 -225.77458302 0.00058160 # E+rPT2 -225.72108596 0.00052094 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 3.987079644943898E-002 E = -225.261653129668 Variance = 2.80781846592342 PT norm = 0.341235316145189 PT2 = -0.512929894006113 rPT2 = -0.459432827583347 E+PT2 = -225.774583023674 +/- 5.815950647393137E-004 E+rPT2 = -225.721085957252 +/- 5.209364246929974E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.399265507578 Vee = 238.903968999360 Vecp = 0.000000000000000E+000 T = 224.729293657486 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5123 -225.83869498 -0.5583 -225.83698805 -0.5969 -225.83899327 -0.6281 -225.84271213 -0.6528 -225.84717285 -0.6720 -225.85094482 -0.6859 -225.85469902 =========== =================== * Number of unique alpha determinants 10509 * Number of unique beta determinants 10509 .. >>>>> [ RES MEM : 8.640282 GB ] [ VIRT MEM : 13.993061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1259.595271 s ] [ CPU TIME: 86375.546363 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) 0.1510883793234825 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.2616555389 0.039872 0.226E-01 2 -225.3344813382 0.037818 0.127E-02 3 -225.3351696849 0.036473 0.441E-04 4 -225.3352354308 0.036584 0.845E-06 5 -225.3352370370 0.036581 0.335E-07 6 -225.3352370940 0.036573 0.105E-08 7 -225.3352370959 0.036573 0.407E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 8.716301 GB ] [ VIRT MEM : 14.093204 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1264.757384 s ] [ CPU TIME: 86746.282032 s ] <<<<< .. .. >>>>> [ RES MEM : 8.687172 GB ] [ VIRT MEM : 14.037533 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1264.761437 s ] [ CPU TIME: 86746.573772 s ] <<<<< .. * Energy of state 1 -225.3352370959230 * S^2 of state 1 0.3657282605808087E-01 * Saved determinants 81920 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.654831 GB ] [ VIRT MEM : 14.001213 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1266.569597 s ] [ CPU TIME: 86806.781942 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 8.654831 GB ] [ VIRT MEM : 14.001213 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1266.570188 s ] [ CPU TIME: 86806.824848 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * PT2 Energy denominator -225.3352370959230 .. >>>>> [ RES MEM : 8.675949 GB ] [ VIRT MEM : 14.021729 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1266.608247 s ] [ CPU TIME: 86809.557215 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 8.675949 GB ] [ VIRT MEM : 14.021729 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1266.608810 s ] [ CPU TIME: 86809.598201 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * Number of tasks 141840 * Number of fragmented tasks 25595 * Number of threads for PT2 72 * Memory (Gb) 1.618334645032883 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.7691515472 0.233E-02 2.5582004715 0.0898886767 235.4726 6 -225.7707530980 0.189E-02 2.5637028414 0.0903543766 328.3435 9 -225.7696768895 0.137E-02 2.5584464883 0.0901114308 331.3506 12 -225.7701198646 0.109E-02 2.5596268229 0.0902233422 453.3335 20 -225.7705583399 0.842E-03 2.5613483230 0.0903184807 492.0305 21 -225.7703631602 0.824E-03 2.5597352707 0.0902921406 535.1417 22 -225.7702479667 0.794E-03 2.5592937439 0.0902650097 552.7740 25 -225.7703109455 0.713E-03 2.5601349720 0.0902745680 587.0255 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 9.354561 GB ] [ VIRT MEM : 14.516472 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1854.150114 s ] [ CPU TIME: 128954.252353 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 9.354561 GB ] [ VIRT MEM : 14.516472 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1854.150690 s ] [ CPU TIME: 128954.293900 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 0.5246011964119716 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.33523710 # PT2 -0.43519391 0.00066439 # rPT2 -0.39914660 0.00060936 # # E+PT2 -225.77043101 0.00066439 # E+rPT2 -225.73438369 0.00060936 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 3.657282605808087E-002 E = -225.335237095923 Variance = 2.56047481062292 PT norm = 0.300517824856800 PT2 = -0.435193909994003 rPT2 = -0.399146596466339 E+PT2 = -225.770431005917 +/- 6.643929375837902E-004 E+rPT2 = -225.734383692389 +/- 6.093609622351954E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349721064 Ven = -852.475650515734 Vee = 238.824525058320 Vecp = 0.000000000000000E+000 T = 224.811538640428 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4594 -225.82242611 -0.5123 -225.82918941 -0.5583 -225.83124376 -0.5969 -225.83368267 -0.6281 -225.83682685 -0.6528 -225.84040324 -0.6720 -225.84355489 =========== =================== * Number of unique beta determinants 19436 * Number of unique alpha determinants 19436 .. >>>>> [ RES MEM : 9.328854 GB ] [ VIRT MEM : 14.483337 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1857.600936 s ] [ CPU TIME: 129201.311171 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) 0.2956803329288960 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -225.3352377687 0.036572 0.208E-01 2 -225.4114732935 0.030852 0.110E-02 3 -225.4121618099 0.029751 0.402E-04 4 -225.4122286344 0.029784 0.786E-06 5 -225.4122302903 0.029769 0.298E-07 6 -225.4122303482 0.029761 0.947E-09 7 -225.4122303501 0.029760 0.386E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 9.469769 GB ] [ VIRT MEM : 14.681339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1880.393475 s ] [ CPU TIME: 130830.854705 s ] <<<<< .. .. >>>>> [ RES MEM : 9.401066 GB ] [ VIRT MEM : 14.560234 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1880.402894 s ] [ CPU TIME: 130831.531505 s ] <<<<< .. * Energy of state 1 -225.4122303500769 * S^2 of state 1 0.2976017069224303E-01 * Saved determinants 163840 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 9.331989 GB ] [ VIRT MEM : 14.486500 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1883.644331 s ] [ CPU TIME: 130910.701580 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 9.331989 GB ] [ VIRT MEM : 14.486500 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1883.645108 s ] [ CPU TIME: 130910.757867 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 * PT2 Energy denominator -225.4122303500769 .. >>>>> [ RES MEM : 9.349915 GB ] [ VIRT MEM : 14.504349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1883.720512 s ] [ CPU TIME: 130916.172470 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 9.349915 GB ] [ VIRT MEM : 14.504349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1883.721279 s ] [ CPU TIME: 130916.227121 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 * Number of tasks 322887 * Number of fragmented tasks 43894 * Number of threads for PT2 72 * Memory (Gb) 3.213865059614181 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -225.7698072642 0.463E-02 2.2692942004 0.0676093161 248.6867 4 -225.7705759593 0.316E-02 2.2764679717 0.0677312316 257.0994