Master : irene4498 Slaves : irene4503,irene4517,irene4518,irene4505,irene4509,irene4514,irene4504,irene4499,irene4502,irene4515,irene4512,irene4501,irene4507,irene4506,irene4500,irene4508,irene4513,irene4510,irene4516 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Warning: Two-electron integrals were not saved to disk in a previous run. If the 4-index transformation takes time, you may consider killing this job and running qp_run four_idx_transform furan as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 14/05/2021 14:49:49 =============== Quantum Package =============== Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 Git Date : Fri Apr 23 23:57:13 2021 +0200 Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e EZFIO Dir : furan Task server running : tcp://10.131.2.177:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000235 s ] [ CPU TIME: 0.029817 s ] <<<<< .. * mo_num 90 MO map initialized: 8386560 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016300 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.083830 s ] [ CPU TIME: 0.288943 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.016487 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.292182 s ] [ CPU TIME: 26.749147 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016487 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.294397 s ] [ CPU TIME: 27.031426 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016487 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.296798 s ] [ CPU TIME: 27.337194 s ] <<<<< .. AO map initialized : 10399080 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016689 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.301873 s ] [ CPU TIME: 27.978946 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016689 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.302665 s ] [ CPU TIME: 28.080011 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016689 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.303410 s ] [ CPU TIME: 28.174709 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.016808 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.307876 s ] [ CPU TIME: 28.706477 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.016846 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.311687 s ] [ CPU TIME: 29.172375 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.016872 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.321437 s ] [ CPU TIME: 30.354545 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.016872 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.322708 s ] [ CPU TIME: 30.516879 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017048 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.336736 s ] [ CPU TIME: 32.292470 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.019527 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.561442 s ] [ CPU TIME: 56.270316 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019753 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.564139 s ] [ CPU TIME: 56.616840 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019791 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.637624 s ] [ CPU TIME: 65.951442 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019802 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.797327 s ] [ CPU TIME: 86.233043 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019817 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.994265 s ] [ CPU TIME: 111.245207 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.092041 -0.317778 C 6.000000 0.000000 -1.092041 -0.317778 C 6.000000 0.000000 0.716234 0.986050 C 6.000000 0.000000 -0.716234 0.986050 O 8.000000 0.000000 0.000000 -1.132150 H 1.000000 0.000000 2.044409 -0.813693 H 1.000000 0.000000 -2.044409 -0.813693 H 1.000000 0.000000 1.371462 1.837134 H 1.000000 0.000000 -1.371462 1.837134 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0737 Angstrom Sorting the map AO integrals provided: Size of AO map : 64.6799888610840 MB Number of AO integrals : 5467665 cpu time : 285.475179000000 s wall time : 2.56130003929138 s ( x 111.457140756918 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.106434 GB ] [ VIRT MEM : 8.886433 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.860417 s ] [ CPU TIME: 313.133704 s ] <<<<< .. Read mo_coef Buffers : 25.31765 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.622562 GB ] [ VIRT MEM : 10.674217 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.280516 s ] [ CPU TIME: 346.247899 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.622562 GB ] [ VIRT MEM : 10.674217 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.281340 s ] [ CPU TIME: 346.356357 s ] <<<<< .. 23.15789 % in 2.16581892967224 s 47.4694747924805 MB Molecular integrals provided: Size of MO map 82.9922218322754 MB Number of MO integrals: 4406670 cpu time : 287.203659000000 s wall time : 3.08889079093933 s ( x 92.9795445803577 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.465500 GB ] [ VIRT MEM : 9.343163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.950009 s ] [ CPU TIME: 600.427356 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.465500 GB ] [ VIRT MEM : 9.343163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.980588 s ] [ CPU TIME: 604.311326 s ] <<<<< .. * mo_label Natural * Number of determinants 41943040 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.465500 GB ] [ VIRT MEM : 9.343163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.986826 s ] [ CPU TIME: 605.104995 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.465500 GB ] [ VIRT MEM : 9.343163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.987661 s ] [ CPU TIME: 605.209981 s ] <<<<< .. * Dimension of the psi arrays 41943040 Starting slaves Read psi_det .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 2.970993 GB ] [ VIRT MEM : 12.093170 GB ] <<<<< .. .. >>>>> [ WALL TIME: 164.998416 s ] [ CPU TIME: 2223.829111 s ] <<<<< .. Read psi_coef 41943040 1 .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 3.596195 GB ] [ VIRT MEM : 12.780678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 199.948726 s ] [ CPU TIME: 2662.041156 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 3.596195 GB ] [ VIRT MEM : 12.780678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 199.983295 s ] [ CPU TIME: 2662.041587 s ] <<<<< .. .. >>>>> [ RES MEM : 3.596195 GB ] [ VIRT MEM : 12.780678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 199.984141 s ] [ CPU TIME: 2662.041948 s ] <<<<< .. Read n_states_diag * Number of unique alpha determinants 1190726 * Number of unique beta determinants 1191971 .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 10.419296 GB ] [ VIRT MEM : 24.583736 GB ] <<<<< .. .. >>>>> [ WALL TIME: 216.469655 s ] [ CPU TIME: 4026.132351 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 10.419296 GB ] [ VIRT MEM : 24.583736 GB ] <<<<< .. .. >>>>> [ WALL TIME: 216.470412 s ] [ CPU TIME: 4026.233853 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 10.419296 GB ] [ VIRT MEM : 24.583740 GB ] <<<<< .. .. >>>>> [ WALL TIME: 216.623009 s ] [ CPU TIME: 4042.853502 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 10.429451 GB ] [ VIRT MEM : 24.643867 GB ] <<<<< .. .. >>>>> [ WALL TIME: 216.711456 s ] [ CPU TIME: 4053.913980 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 10.429596 GB ] [ VIRT MEM : 24.643867 GB ] <<<<< .. .. >>>>> [ WALL TIME: 216.742245 s ] [ CPU TIME: 4057.849246 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 10.429596 GB ] [ VIRT MEM : 24.643867 GB ] <<<<< .. .. >>>>> [ WALL TIME: 216.743133 s ] [ CPU TIME: 4057.959180 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 10.432529 GB ] [ VIRT MEM : 24.643867 GB ] <<<<< .. .. >>>>> [ WALL TIME: 216.779646 s ] [ CPU TIME: 4062.621962 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 12.334015 GB ] [ VIRT MEM : 26.358311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 567.760320 s ] [ CPU TIME: 38749.977590 s ] <<<<< .. .. >>>>> [ RES MEM : 12.334015 GB ] [ VIRT MEM : 26.358311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 567.760667 s ] [ CPU TIME: 38750.027306 s ] <<<<< .. * Nuclear repulsion energy 161.1082297632074 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 12.334015 GB ] [ VIRT MEM : 26.358311 GB ] <<<<< .. .. >>>>> [ WALL TIME: 567.761659 s ] [ CPU TIME: 38750.151574 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 14.677860 GB ] [ VIRT MEM : 28.940376 GB ] <<<<< .. .. >>>>> [ WALL TIME: 569.313834 s ] [ CPU TIME: 38822.565820 s ] <<<<< .. .. >>>>> [ RES MEM : 14.677986 GB ] [ VIRT MEM : 28.940376 GB ] <<<<< .. .. >>>>> [ WALL TIME: 569.621455 s ] [ CPU TIME: 38856.844435 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 15.910686 GB ] [ VIRT MEM : 30.315380 GB ] <<<<< .. .. >>>>> [ WALL TIME: 572.190180 s ] [ CPU TIME: 39056.198203 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 15.910686 GB ] [ VIRT MEM : 30.315380 GB ] <<<<< .. .. >>>>> [ WALL TIME: 572.192230 s ] [ CPU TIME: 39056.198551 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 15.910686 GB ] [ VIRT MEM : 30.315380 GB ] <<<<< .. .. >>>>> [ WALL TIME: 572.193401 s ] [ CPU TIME: 39056.198802 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 15.910686 GB ] [ VIRT MEM : 30.315380 GB ] <<<<< .. .. >>>>> [ WALL TIME: 572.194139 s ] [ CPU TIME: 39056.199067 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 15.910686 GB ] [ VIRT MEM : 30.315380 GB ] <<<<< .. .. >>>>> [ WALL TIME: 572.194838 s ] [ CPU TIME: 39056.199318 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 15.910686 GB ] [ VIRT MEM : 30.315380 GB ] <<<<< .. .. >>>>> [ WALL TIME: 572.196428 s ] [ CPU TIME: 39056.199600 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 15.910686 GB ] [ VIRT MEM : 30.315380 GB ] <<<<< .. .. >>>>> [ WALL TIME: 572.197831 s ] [ CPU TIME: 39056.199883 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 15.910686 GB ] [ VIRT MEM : 30.315380 GB ] <<<<< .. .. >>>>> [ WALL TIME: 572.198558 s ] [ CPU TIME: 39056.200120 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 14.982430 GB ] [ VIRT MEM : 28.189983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 572.329223 s ] [ CPU TIME: 39066.256115 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 16.076084 GB ] [ VIRT MEM : 29.213356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 572.686066 s ] [ CPU TIME: 39085.753222 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 16.375431 GB ] [ VIRT MEM : 29.557110 GB ] <<<<< .. .. >>>>> [ WALL TIME: 573.006707 s ] [ CPU TIME: 39126.769480 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 16.375431 GB ] [ VIRT MEM : 29.557110 GB ] <<<<< .. .. >>>>> [ WALL TIME: 573.007419 s ] [ CPU TIME: 39126.864448 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 16.375431 GB ] [ VIRT MEM : 29.557110 GB ] <<<<< .. .. >>>>> [ WALL TIME: 573.008123 s ] [ CPU TIME: 39126.952991 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 16.375431 GB ] [ VIRT MEM : 29.557110 GB ] <<<<< .. .. >>>>> [ WALL TIME: 573.009249 s ] [ CPU TIME: 39127.097357 s ] <<<<< .. .. >>>>> [ RES MEM : 16.375431 GB ] [ VIRT MEM : 29.557110 GB ] <<<<< .. .. >>>>> [ WALL TIME: 573.009501 s ] [ CPU TIME: 39127.130446 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 41943040 * Number of threads for diagonalization 128 * Memory(Gb) 65.00672070682049 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -229.3521710025 0.004537 0.930E-10 1 -229.3521710028 0.004537 0.291E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 44.398884 GB ] [ VIRT MEM : 88.468651 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1213.615726 s ] [ CPU TIME: 101274.980132 s ] <<<<< .. .. >>>>> [ RES MEM : 17.211327 GB ] [ VIRT MEM : 31.749882 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1214.873657 s ] [ CPU TIME: 101276.233933 s ] <<<<< .. * Energy of state 1 -229.3521710027598 * S^2 of state 1 0.4536642857261593E-02 * Saved determinants 41943040 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 15.642239 GB ] [ VIRT MEM : 30.031124 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1462.857223 s ] [ CPU TIME: 103075.132643 s ] <<<<< .. * Number of generators 41942995 * Number of comb teeth 100 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 17.361057 GB ] [ VIRT MEM : 31.921761 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1464.316022 s ] [ CPU TIME: 103084.001223 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 17.678196 GB ] [ VIRT MEM : 32.265514 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1464.788067 s ] [ CPU TIME: 103144.238310 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 17.678196 GB ] [ VIRT MEM : 32.265514 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1464.789351 s ] [ CPU TIME: 103144.407686 s ] <<<<< .. .. >>>>> [ RES MEM : 15.518700 GB ] [ VIRT MEM : 27.534168 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1476.729316 s ] [ CPU TIME: 103611.758679 s ] <<<<< .. * Number of selectors 41942995 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 21.150406 GB ] [ VIRT MEM : 33.346695 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1479.255484 s ] [ CPU TIME: 103638.369697 s ] <<<<< .. * Number of core MOs 5 * pt2_n_tasks_max 638 * PT2 Energy denominator -229.3521710027598 .. >>>>> [ RES MEM : 25.069916 GB ] [ VIRT MEM : 37.569202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1495.962292 s ] [ CPU TIME: 105467.861737 s ] <<<<< .. * Number of generators 41942995 * Number of comb teeth 100 .. >>>>> [ RES MEM : 25.069916 GB ] [ VIRT MEM : 37.569202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1496.819943 s ] [ CPU TIME: 105468.719119 s ] <<<<< .. * Number of selectors 41942995 * pt2_n_tasks_max 638 * Number of tasks 42655687 * Number of fragmented tasks 17742 * Number of threads for PT2 128 * Memory (Gb) 36.65960717070848 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== * Number of active MOs 85 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 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 44.615288 GB ] [ VIRT MEM : 68.973171 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1605.602324 s ] [ CPU TIME: 106961.854545 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 64.303913 GB ] [ VIRT MEM : 79.240356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1618.384752 s ] [ CPU TIME: 108137.703971 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 64.304668 GB ] [ VIRT MEM : 79.240356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1618.385798 s ] [ CPU TIME: 108137.737290 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 64.305424 GB ] [ VIRT MEM : 79.240356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1618.386864 s ] [ CPU TIME: 108137.770722 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 64.305927 GB ] [ VIRT MEM : 79.240356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1618.387584 s ] [ CPU TIME: 108137.793333 s ] <<<<< .. 3 -229.399760 0.354E-02 0.336280 0.238E-01 0.006988 0.560E-03 1202.3395 4 -229.400170 0.241E-02 0.341533 0.170E-01 0.007013 0.376E-03 1493.9571 5 -229.399847 0.186E-02 0.338746 0.132E-01 0.006978 0.287E-03 1721.5431 6 -229.399925 0.150E-02 0.338642 0.106E-01 0.007003 0.232E-03 1973.2368 7 -229.400014 0.126E-02 0.338344 0.890E-02 0.007027 0.196E-03 2164.9213 8 -229.400251 0.111E-02 0.339343 0.773E-02 0.007078 0.177E-03 2414.1216 9 -229.400349 0.978E-03 0.338911 0.679E-02 0.007112 0.159E-03 2652.5945 10 -229.401606 0.156E-02 0.348091 0.112E-01 0.007294 0.235E-03 2691.4731 11 -229.401631 0.141E-02 0.348193 0.101E-01 0.007297 0.212E-03 2722.5820 12 -229.401394 0.130E-02 0.346673 0.934E-02 0.007258 0.197E-03 2875.9108 13 -229.401512 0.120E-02 0.347967 0.868E-02 0.007267 0.181E-03 2890.0790 14 -229.401404 0.112E-02 0.347216 0.806E-02 0.007249 0.168E-03 3089.1596 15 -229.401537 0.105E-02 0.349155 0.775E-02 0.007248 0.157E-03 3223.0827 17 -229.401300 0.932E-03 0.347686 0.687E-02 0.007209 0.140E-03 3260.3370 18 -229.400912 0.962E-03 0.344628 0.718E-02 0.007158 0.142E-03 3363.7757 19 -229.401189 0.951E-03 0.346445 0.702E-02 0.007201 0.141E-03 3562.9437 20 -229.401086 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18742.7893 1616 -229.400638 0.114E-03 0.342729 0.810E-03 0.007117 0.170E-04 18783.8606 1628 -229.400628 0.114E-03 0.342664 0.805E-03 0.007115 0.169E-04 18802.4319 1630 -229.400630 0.114E-03 0.342686 0.805E-03 0.007115 0.169E-04 18808.4972 1632 -229.400629 0.114E-03 0.342677 0.804E-03 0.007115 0.169E-04 18815.1289 1641 -229.400646 0.113E-03 0.342798 0.802E-03 0.007118 0.169E-04 18846.0432 1647 -229.400655 0.113E-03 0.342849 0.800E-03 0.007119 0.168E-04 18852.1650 1657 -229.400654 0.113E-03 0.342848 0.797E-03 0.007119 0.168E-04 18877.8284 1661 -229.400652 0.113E-03 0.342826 0.796E-03 0.007119 0.167E-04 18885.5862 1664 -229.400655 0.112E-03 0.342842 0.794E-03 0.007119 0.167E-04 18902.2422 1670 -229.400661 0.112E-03 0.342881 0.793E-03 0.007120 0.167E-04 18906.4971 1681 -229.400675 0.112E-03 0.342990 0.791E-03 0.007122 0.167E-04 18927.9961 1685 -229.400674 0.112E-03 0.342978 0.790E-03 0.007122 0.167E-04 18945.1567 1691 -229.400666 0.112E-03 0.342922 0.788E-03 0.007121 0.166E-04 18986.5748 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-229.400666 0.108E-03 0.342913 0.764E-03 0.007121 0.161E-04 19156.3266 1769 -229.400660 0.108E-03 0.342872 0.765E-03 0.007120 0.161E-04 19158.2457 1771 -229.400657 0.108E-03 0.342851 0.765E-03 0.007120 0.161E-04 19180.5012 1778 -229.400661 0.108E-03 0.342872 0.763E-03 0.007120 0.160E-04 19181.9961 1787 -229.400671 0.108E-03 0.342933 0.761E-03 0.007122 0.160E-04 19203.2566 1789 -229.400666 0.108E-03 0.342894 0.761E-03 0.007121 0.160E-04 19211.9026 1795 -229.400670 0.107E-03 0.342915 0.759E-03 0.007122 0.160E-04 19225.9898 1796 -229.400667 0.107E-03 0.342897 0.759E-03 0.007121 0.160E-04 19240.8077 1810 -229.400671 0.107E-03 0.342927 0.755E-03 0.007122 0.159E-04 19284.5641 1823 -229.400669 0.107E-03 0.342938 0.754E-03 0.007121 0.159E-04 19291.4979 1824 -229.400668 0.107E-03 0.342934 0.753E-03 0.007121 0.159E-04 19305.7384 1831 -229.400665 0.106E-03 0.342906 0.751E-03 0.007121 0.158E-04 19308.8099 1836 -229.400673 0.106E-03 0.342960 0.750E-03 0.007122 0.158E-04 19318.1668 1842 -229.400666 0.106E-03 0.342925 0.749E-03 0.007121 0.158E-04 19330.2150 1845 -229.400665 0.106E-03 0.342915 0.748E-03 0.007120 0.158E-04 19333.4455 1848 -229.400665 0.106E-03 0.342922 0.748E-03 0.007120 0.157E-04 19342.7858 1855 -229.400664 0.105E-03 0.342918 0.746E-03 0.007120 0.157E-04 19367.3941 1860 -229.400652 0.105E-03 0.342838 0.745E-03 0.007118 0.157E-04 19382.0611 1866 -229.400653 0.105E-03 0.342852 0.743E-03 0.007118 0.156E-04 19397.0663 1874 -229.400670 0.105E-03 0.342962 0.742E-03 0.007121 0.156E-04 19402.9055 1887 -229.400680 0.105E-03 0.343021 0.739E-03 0.007123 0.156E-04 19427.0259 1888 -229.400680 0.104E-03 0.343016 0.739E-03 0.007123 0.155E-04 19430.0578 1889 -229.400686 0.105E-03 0.343066 0.740E-03 0.007124 0.156E-04 19436.0498 1895 -229.400683 0.104E-03 0.343043 0.739E-03 0.007123 0.155E-04 19450.7363 1897 -229.400684 0.104E-03 0.343055 0.738E-03 0.007123 0.155E-04 19464.3502 1904 -229.400690 0.104E-03 0.343075 0.736E-03 0.007124 0.155E-04 19468.5340 1909 -229.400701 0.104E-03 0.343147 0.737E-03 0.007126 0.155E-04 19481.2364 1915 -229.400698 0.104E-03 0.343127 0.735E-03 0.007125 0.155E-04 19491.4230 1918 -229.400704 0.104E-03 0.343166 0.735E-03 0.007126 0.155E-04 19498.9595 1922 -229.400706 0.104E-03 0.343187 0.734E-03 0.007127 0.154E-04 19505.5112 1933 -229.400714 0.104E-03 0.343261 0.733E-03 0.007128 0.154E-04 19530.6795 1942 -229.400710 0.103E-03 0.343248 0.730E-03 0.007127 0.153E-04 19549.4296 1949 -229.400710 0.103E-03 0.343237 0.729E-03 0.007127 0.153E-04 19556.5791 1953 -229.400711 0.103E-03 0.343256 0.728E-03 0.007127 0.153E-04 19566.9130 1965 -229.400711 0.102E-03 0.343248 0.724E-03 0.007127 0.152E-04 19589.5187 1966 -229.400711 0.102E-03 0.343253 0.724E-03 0.007127 0.152E-04 19591.1441 1970 -229.400710 0.102E-03 0.343251 0.723E-03 0.007127 0.152E-04 19598.4538 1976 -229.400713 0.102E-03 0.343271 0.722E-03 0.007127 0.152E-04 19618.4053 1985 -229.400717 0.102E-03 0.343306 0.720E-03 0.007128 0.151E-04 19626.0150 1987 -229.400713 0.102E-03 0.343277 0.719E-03 0.007127 0.151E-04 19636.2192 1994 -229.400711 0.101E-03 0.343269 0.718E-03 0.007127 0.151E-04 19645.0473 2002 -229.400700 0.101E-03 0.343183 0.717E-03 0.007125 0.151E-04 19648.8656 2008 -229.400699 0.101E-03 0.343183 0.716E-03 0.007125 0.151E-04 19660.0668 2009 -229.400698 0.101E-03 0.343172 0.715E-03 0.007125 0.150E-04 19669.9605 2023 -229.400679 0.101E-03 0.343052 0.713E-03 0.007122 0.150E-04 19690.9716 2032 -229.400693 0.100E-03 0.343138 0.710E-03 0.007124 0.149E-04 19711.0819 2037 -229.400697 0.100E-03 0.343161 0.708E-03 0.007125 0.149E-04 19718.1716 2045 -229.400699 0.100E-03 0.343175 0.708E-03 0.007125 0.149E-04 19728.0306 2054 -229.400718 0.101E-03 0.343288 0.710E-03 0.007128 0.150E-04 19750.6490 2056 -229.400715 0.101E-03 0.343268 0.710E-03 0.007128 0.150E-04 19761.0710 2067 -229.400720 0.100E-03 0.343298 0.707E-03 0.007129 0.149E-04 19778.4194 2069 -229.400720 0.100E-03 0.343299 0.707E-03 0.007129 0.149E-04 19793.6182 2078 -229.400717 0.999E-04 0.343276 0.705E-03 0.007128 0.149E-04 19797.2319 2083 -229.400723 0.997E-04 0.343311 0.704E-03 0.007129 0.149E-04 19807.5449 2090 -229.400718 0.995E-04 0.343281 0.702E-03 0.007128 0.148E-04 19826.8724 2094 -229.400726 0.996E-04 0.343338 0.703E-03 0.007129 0.148E-04 19828.2164 2107 -229.400735 0.993E-04 0.343394 0.701E-03 0.007131 0.148E-04 19851.6644 2116 -229.400731 0.991E-04 0.343361 0.700E-03 0.007130 0.148E-04 19872.0207 2121 -229.400726 0.989E-04 0.343335 0.698E-03 0.007129 0.147E-04 19884.7157 2125 -229.400725 0.988E-04 0.343329 0.697E-03 0.007129 0.147E-04 19888.1019 2139 -229.400707 0.984E-04 0.343196 0.695E-03 0.007127 0.147E-04 19923.3551 2154 -229.400693 0.981E-04 0.343109 0.692E-03 0.007125 0.146E-04 19940.0573 2160 -229.400699 0.979E-04 0.343145 0.691E-03 0.007125 0.146E-04 19949.5564 2163 -229.400697 0.978E-04 0.343130 0.690E-03 0.007125 0.146E-04 19953.7557 2165 -229.400695 0.977E-04 0.343113 0.690E-03 0.007125 0.146E-04 19968.7861 2172 -229.400698 0.976E-04 0.343144 0.689E-03 0.007125 0.145E-04 19970.9842 2184 -229.400702 0.975E-04 0.343178 0.688E-03 0.007126 0.145E-04 19990.2725 2199 -229.400698 0.970E-04 0.343147 0.685E-03 0.007125 0.145E-04 20012.8457 2200 -229.400700 0.970E-04 0.343154 0.685E-03 0.007125 0.144E-04 20101.2394 2285 -229.400701 0.947E-04 0.343155 0.670E-03 0.007126 0.141E-04 20107.8437 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 7.126299181307536E-003 ------- .. >>>>> [ RES MEM : 26.566715 GB ] [ VIRT MEM : 40.642086 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21895.441527 s ] [ CPU TIME: 2682667.344988 s ] <<<<< .. * Number of generators 41942995 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 26.566715 GB ] [ VIRT MEM : 40.642086 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21896.361923 s ] [ CPU TIME: 2682668.265073 s ] <<<<< .. * Number of selectors 41942995 * pt2_n_tasks_max 638 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9363440273387479 Summary at N_det = 41943040 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.35217100 # PT2 -0.04853412 0.00009447 # rPT2 -0.04819070 0.00009380 # # E+PT2 -229.40070512 0.00009447 # E+rPT2 -229.40036170 0.00009380 # ============ ============================= N_det = 41943040 N_states = 1 * State 1 < S^2 > = 4.536642857261593E-003 E = -229.352171002760 Variance = 0.343192637125909 +/- 6.679029373945220E-004 PT norm = 8.441741041578767E-002 +/- 8.317356855805567E-005 PT2 = -4.853411982056194E-002 +/- 9.446846037844038E-005 rPT2 = -4.819069848539881E-002 +/- 9.380001341960164E-005 E+PT2 = -229.400705122580 +/- 9.446846037844038E-005 E+rPT2 = -229.400361701245 +/- 9.380001341960164E-005 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 28.105606 GB ] [ VIRT MEM : 40.620426 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21914.511749 s ] [ CPU TIME: 2684660.719227 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 = 161.108229763207 Ven = -858.140889960267 Vee = 238.471639469156 Vecp = 0.000000000000000E+000 T = 229.208849725144 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 28.107948 GB ] [ VIRT MEM : 40.620426 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21974.698034 s ] [ CPU TIME: 2692346.609645 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 28.107952 GB ] [ VIRT MEM : 40.620426 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21975.014774 s ] [ CPU TIME: 2692357.190349 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 28.107952 GB ] [ VIRT MEM : 40.620426 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21975.025942 s ] [ CPU TIME: 2692358.603003 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 28.107952 GB ] [ VIRT MEM : 40.620426 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21975.691289 s ] [ CPU TIME: 2692406.382749 s ] <<<<< .. * Number of unique alpha determinants 2042259 * Number of unique beta determinants 2043040 .. >>>>> [ RES MEM : 43.377293 GB ] [ VIRT MEM : 61.096237 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23455.967284 s ] [ CPU TIME: 2837949.647974 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 83886080 * Number of threads for diagonalization 128 * Memory(Gb) 128.2239257432520 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -229.3521710028 0.004537 0.154E-02 1 -229.3614721563 0.003913 0.186E-03 2 -229.3616724482 0.003925 0.117E-04 3 -229.3617036108 0.003944 0.125E-05 4 -229.3617079192 0.003947 0.270E-06 5 -229.3617088331 0.003941 0.535E-07 6 -229.3617090212 0.003937 0.119E-07 7 -229.3617090633 0.003936 0.277E-08 8 -229.3617090730 0.003936 0.637E-09 9 -229.3617090753 0.003936 0.146E-09 10 -229.3617090758 0.003936 0.376E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 130.959797 GB ] [ VIRT MEM : 173.818668 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37064.771541 s ] [ CPU TIME: 4200734.063399 s ] <<<<< .. .. >>>>> [ RES MEM : 42.834740 GB ] [ VIRT MEM : 60.381149 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37072.353970 s ] [ CPU TIME: 4200741.611231 s ] <<<<< .. * Energy of state 1 -229.3617090758268 * S^2 of state 1 0.3935746564998418E-02 * Saved determinants 83886080 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 42.827213 GB ] [ VIRT MEM : 60.381149 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37572.431213 s ] [ CPU TIME: 4204746.051016 s ] <<<<< .. * Number of generators 83885955 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 40.820351 GB ] [ VIRT MEM : 54.707027 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37601.131377 s ] [ CPU TIME: 4205592.296347 s ] <<<<< .. * Number of selectors 83885955 * pt2_n_tasks_max 638 * PT2 Energy denominator -229.3617090758268 .. >>>>> [ RES MEM : 53.493439 GB ] [ VIRT MEM : 68.175785 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37656.910768 s ] [ CPU TIME: 4211021.460800 s ] <<<<< .. * Number of generators 83885955 * Number of comb teeth 100 .. >>>>> [ RES MEM : 53.493439 GB ] [ VIRT MEM : 68.175785 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37659.109577 s ] [ CPU TIME: 4211023.659005 s ] <<<<< .. * Number of selectors 83885955 * pt2_n_tasks_max 638 * Number of tasks 84621819 * Number of fragmented tasks 18401 * Number of threads for PT2 128 * Memory (Gb) 41.23304190803319 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -229.401732 0.195E-02 0.293309 0.156E-01 0.005682 0.241E-03 2504.8246 4 -229.401029 0.152E-02 0.287667 0.121E-01 0.005591 0.190E-03 3126.7933 5 -229.401060 0.115E-02 0.291884 0.102E-01 0.005536 0.155E-03 3592.3600 6 -229.401544 0.105E-02 0.295269 0.897E-02 0.005603 0.144E-03 4161.9043 7 -229.402429 0.128E-02 0.300233 0.912E-02 0.005755 0.199E-03 4570.9294 8 -229.401843 0.126E-02 0.295603 0.920E-02 0.005679 0.189E-03 5074.2371 9 -229.401731 0.111E-02 0.296059 0.809E-02 0.005639 0.170E-03 5604.3166 10 -229.403086 0.171E-02 0.306693 0.131E-01 0.005815 0.236E-03 5637.8139 11 -229.402657 0.160E-02 0.303355 0.123E-01 0.005758 0.221E-03 5794.7277 12 -229.402212 0.153E-02 0.299757 0.118E-01 0.005702 0.209E-03 6116.9128 13 -229.401976 0.142E-02 0.297662 0.110E-01 0.005677 0.194E-03 6250.1865 14 -229.401802 0.133E-02 0.296597 0.103E-01 0.005649 0.181E-03 6574.6770 15 -229.401920 0.124E-02 0.297288 0.957E-02 0.005668 0.170E-03 6867.6577 16 -229.401709 0.118E-02 0.296025 0.903E-02 0.005633 0.162E-03 6875.9399 17 -229.401894 0.112E-02 0.296798 0.851E-02 0.005669 0.157E-03 6973.0308 18 -229.401634 0.109E-02 0.294751 0.828E-02 0.005636 0.151E-03 7254.2991 19 -229.401370 0.106E-02 0.292837 0.806E-02 0.005598 0.148E-03 7641.2559 20 -229.401598 0.103E-02 0.294290 0.778E-02 0.005634 0.145E-03 8003.4717 21 -229.401812 0.101E-02 0.295704 0.753E-02 0.005666 0.141E-03 8059.0275 22 -229.401835 0.958E-03 0.295760 0.717E-02 0.005671 0.135E-03 8205.2094 23 -229.401456 0.992E-03 0.293062 0.737E-02 0.005617 0.140E-03 8278.3410 24 -229.401791 0.101E-02 0.295527 0.747E-02 0.005665 0.142E-03 8530.1665 25 -229.401688 0.970E-03 0.294757 0.720E-02 0.005652 0.137E-03 8590.4011 26 -229.401395 0.978E-03 0.292495 0.729E-02 0.005613 0.137E-03 8644.4362 27 -229.401597 0.962E-03 0.293837 0.714E-02 0.005643 0.135E-03 9002.4932 28 -229.401574 0.927E-03 0.293127 0.691E-02 0.005651 0.131E-03 9324.3114 29 -229.401750 0.911E-03 0.294100 0.673E-02 0.005681 0.130E-03 9625.5845 30 -229.401995 0.914E-03 0.296091 0.681E-02 0.005711 0.129E-03 9924.1487 31 -229.401934 0.887E-03 0.295551 0.661E-02 0.005704 0.125E-03 9969.0286 32 -229.402051 0.866E-03 0.296591 0.648E-02 0.005716 0.121E-03 10270.6726 33 -229.402120 0.842E-03 0.296717 0.628E-02 0.005733 0.119E-03 10326.5370 34 -229.402153 0.818E-03 0.296841 0.610E-02 0.005740 0.115E-03 10746.5688 35 -229.402274 0.803E-03 0.297671 0.598E-02 0.005758 0.114E-03 10778.2698 36 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0.521E-02 0.005790 0.971E-04 12814.0547 51 -229.402529 0.683E-03 0.299395 0.516E-02 0.005795 0.953E-04 12927.5501 52 -229.402517 0.669E-03 0.299215 0.506E-02 0.005795 0.935E-04 13034.8411 53 -229.402456 0.660E-03 0.298757 0.499E-02 0.005786 0.922E-04 13107.6018 54 -229.402484 0.648E-03 0.298753 0.489E-02 0.005793 0.908E-04 13193.3642 55 -229.402566 0.642E-03 0.299198 0.482E-02 0.005808 0.902E-04 13257.2262 56 -229.402662 0.637E-03 0.299854 0.478E-02 0.005823 0.898E-04 13288.1699 57 -229.402674 0.626E-03 0.299743 0.469E-02 0.005829 0.885E-04 13339.9680 58 -229.402625 0.617E-03 0.299495 0.462E-02 0.005820 0.874E-04 13455.5409 60 -229.402586 0.597E-03 0.299196 0.447E-02 0.005814 0.845E-04 13561.6285 61 -229.402512 0.592E-03 0.298684 0.442E-02 0.005803 0.839E-04 13613.4530 62 -229.402475 0.583E-03 0.298697 0.435E-02 0.005793 0.831E-04 13668.0774 63 -229.402445 0.575E-03 0.298271 0.430E-02 0.005793 0.818E-04 13817.8194 64 -229.402359 0.572E-03 0.297617 0.428E-02 0.005781 0.814E-04 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0.113E-03 0.298396 0.816E-03 0.005811 0.166E-04 39705.4410 1719 -229.402531 0.113E-03 0.298335 0.814E-03 0.005810 0.166E-04 39760.1430 1723 -229.402522 0.113E-03 0.298266 0.815E-03 0.005809 0.166E-04 39781.1535 1725 -229.402520 0.113E-03 0.298255 0.814E-03 0.005808 0.165E-04 39788.3662 1726 -229.402521 0.113E-03 0.298257 0.813E-03 0.005808 0.165E-04 39824.2860 1733 -229.402517 0.113E-03 0.298237 0.811E-03 0.005808 0.165E-04 39842.9859 1738 -229.402514 0.112E-03 0.298221 0.808E-03 0.005807 0.164E-04 39861.7381 1741 -229.402514 0.112E-03 0.298221 0.809E-03 0.005807 0.164E-04 39874.0633 1745 -229.402511 0.112E-03 0.298199 0.807E-03 0.005807 0.164E-04 39895.2739 1753 -229.402516 0.112E-03 0.298241 0.806E-03 0.005808 0.164E-04 39959.5074 1764 -229.402517 0.111E-03 0.298239 0.803E-03 0.005808 0.163E-04 39991.1943 1769 -229.402525 0.111E-03 0.298296 0.802E-03 0.005809 0.163E-04 40014.4815 1772 -229.402527 0.111E-03 0.298310 0.801E-03 0.005809 0.163E-04 40035.3979 1783 -229.402521 0.111E-03 0.298289 0.798E-03 0.005808 0.162E-04 40083.4188 1784 -229.402522 0.111E-03 0.298285 0.797E-03 0.005808 0.162E-04 40089.9125 1787 -229.402524 0.111E-03 0.298307 0.796E-03 0.005809 0.162E-04 40113.8748 1789 -229.402522 0.110E-03 0.298285 0.796E-03 0.005808 0.162E-04 40125.3884 1792 -229.402515 0.110E-03 0.298237 0.795E-03 0.005807 0.162E-04 40154.4652 1795 -229.402512 0.110E-03 0.298218 0.794E-03 0.005807 0.161E-04 40171.1401 1800 -229.402506 0.110E-03 0.298170 0.792E-03 0.005806 0.161E-04 40187.5313 1803 -229.402505 0.110E-03 0.298167 0.791E-03 0.005806 0.161E-04 40198.0225 1807 -229.402499 0.110E-03 0.298134 0.791E-03 0.005805 0.161E-04 40220.9275 1814 -229.402490 0.109E-03 0.298073 0.788E-03 0.005803 0.160E-04 40266.7251 1820 -229.402489 0.109E-03 0.298056 0.786E-03 0.005803 0.160E-04 40290.1138 1826 -229.402492 0.109E-03 0.298069 0.784E-03 0.005804 0.159E-04 40317.0762 1829 -229.402494 0.109E-03 0.298085 0.783E-03 0.005804 0.159E-04 40338.6331 1835 -229.402505 0.109E-03 0.298152 0.782E-03 0.005806 0.159E-04 40362.7397 1848 -229.402496 0.108E-03 0.298097 0.779E-03 0.005805 0.158E-04 40419.6539 1851 -229.402494 0.108E-03 0.298085 0.778E-03 0.005804 0.158E-04 40432.6352 1852 -229.402492 0.108E-03 0.298067 0.778E-03 0.005804 0.158E-04 40441.0397 1854 -229.402495 0.108E-03 0.298089 0.778E-03 0.005805 0.158E-04 40449.2440 1859 -229.402496 0.108E-03 0.298102 0.777E-03 0.005805 0.158E-04 40476.9949 1861 -229.402493 0.108E-03 0.298076 0.776E-03 0.005804 0.158E-04 40490.9672 1865 -229.402487 0.108E-03 0.298027 0.776E-03 0.005804 0.158E-04 40526.8680 1877 -229.402492 0.107E-03 0.298085 0.774E-03 0.005804 0.157E-04 40551.6164 1888 -229.402492 0.107E-03 0.298074 0.771E-03 0.005804 0.157E-04 40618.8944 1895 -229.402488 0.107E-03 0.298050 0.770E-03 0.005803 0.156E-04 40625.8396 1901 -229.402488 0.107E-03 0.298049 0.768E-03 0.005803 0.156E-04 40641.0872 1906 -229.402487 0.107E-03 0.298019 0.767E-03 0.005804 0.156E-04 40675.2703 1911 -229.402490 0.106E-03 0.298037 0.766E-03 0.005804 0.156E-04 40686.0321 1921 -229.402489 0.106E-03 0.298028 0.763E-03 0.005804 0.155E-04 40728.6699 1922 -229.402496 0.106E-03 0.298081 0.764E-03 0.005805 0.155E-04 40742.4028 1923 -229.402494 0.106E-03 0.298072 0.764E-03 0.005805 0.155E-04 40754.9083 1926 -229.402491 0.106E-03 0.298046 0.763E-03 0.005804 0.155E-04 40757.3508 1928 -229.402493 0.106E-03 0.298064 0.762E-03 0.005804 0.155E-04 40772.1812 1930 -229.402494 0.106E-03 0.298071 0.761E-03 0.005804 0.155E-04 40778.2782 1937 -229.402508 0.105E-03 0.298168 0.760E-03 0.005807 0.154E-04 40802.6193 1942 -229.402508 0.105E-03 0.298168 0.759E-03 0.005806 0.154E-04 40822.6004 1946 -229.402505 0.105E-03 0.298147 0.758E-03 0.005806 0.154E-04 40863.7099 1949 -229.402503 0.105E-03 0.298133 0.757E-03 0.005806 0.154E-04 40874.9473 1957 -229.402516 0.105E-03 0.298235 0.756E-03 0.005808 0.153E-04 40882.6672 1974 -229.402526 0.105E-03 0.298323 0.755E-03 0.005809 0.153E-04 40949.7336 1975 -229.402524 0.105E-03 0.298306 0.755E-03 0.005808 0.153E-04 40955.1020 1980 -229.402525 0.105E-03 0.298309 0.754E-03 0.005809 0.153E-04 40970.7012 1987 -229.402530 0.104E-03 0.298346 0.754E-03 0.005809 0.153E-04 40988.8711 1990 -229.402531 0.104E-03 0.298357 0.753E-03 0.005810 0.152E-04 41006.4764 1993 -229.402532 0.104E-03 0.298360 0.752E-03 0.005810 0.152E-04 41008.6841 2006 -229.402551 0.104E-03 0.298493 0.750E-03 0.005812 0.152E-04 41057.5336 2011 -229.402551 0.104E-03 0.298489 0.749E-03 0.005812 0.152E-04 41084.4467 2016 -229.402551 0.104E-03 0.298482 0.748E-03 0.005813 0.152E-04 41100.5250 2018 -229.402554 0.104E-03 0.298503 0.747E-03 0.005813 0.151E-04 41105.0676 2024 -229.402547 0.103E-03 0.298462 0.746E-03 0.005812 0.151E-04 41127.4385 2028 -229.402552 0.103E-03 0.298492 0.745E-03 0.005813 0.151E-04 41162.3770 2038 -229.402557 0.103E-03 0.298535 0.743E-03 0.005813 0.151E-04 41204.3166 2045 -229.402550 0.103E-03 0.298488 0.742E-03 0.005812 0.150E-04 41223.6882 2058 -229.402545 0.102E-03 0.298464 0.739E-03 0.005812 0.150E-04 41279.8631 2059 -229.402545 0.102E-03 0.298460 0.739E-03 0.005812 0.150E-04 41284.0810 2062 -229.402542 0.102E-03 0.298435 0.738E-03 0.005811 0.150E-04 41310.4592 2068 -229.402536 0.102E-03 0.298395 0.737E-03 0.005810 0.149E-04 41316.5255 2072 -229.402530 0.102E-03 0.298352 0.736E-03 0.005809 0.149E-04 41342.7156 2086 -229.402524 0.102E-03 0.298290 0.734E-03 0.005809 0.149E-04 41386.3785 2090 -229.402521 0.102E-03 0.298275 0.733E-03 0.005808 0.149E-04 41405.7461 2091 -229.402523 0.102E-03 0.298285 0.733E-03 0.005809 0.149E-04 41413.8367 2096 -229.402525 0.101E-03 0.298302 0.732E-03 0.005809 0.148E-04 41430.8297 2102 -229.402520 0.101E-03 0.298272 0.730E-03 0.005808 0.148E-04 41453.6898 2108 -229.402528 0.101E-03 0.298332 0.730E-03 0.005809 0.148E-04 41473.5811 2111 -229.402521 0.101E-03 0.298280 0.730E-03 0.005808 0.148E-04 41496.0492 2119 -229.402528 0.101E-03 0.298320 0.727E-03 0.005809 0.147E-04 41527.9793 2121 -229.402524 0.101E-03 0.298295 0.727E-03 0.005809 0.147E-04 41534.0463 2122 -229.402522 0.101E-03 0.298278 0.727E-03 0.005809 0.147E-04 41539.6269 2124 -229.402525 0.101E-03 0.298300 0.726E-03 0.005809 0.147E-04 41572.5388 2140 -229.402526 0.100E-03 0.298296 0.723E-03 0.005809 0.146E-04 41604.1566 2141 -229.402526 0.100E-03 0.298301 0.723E-03 0.005809 0.146E-04 41621.9800 2150 -229.402538 0.100E-03 0.298371 0.722E-03 0.005811 0.146E-04 41634.0781 2156 -229.402533 0.100E-03 0.298338 0.721E-03 0.005811 0.146E-04 41663.3465 2158 -229.402535 0.999E-04 0.298348 0.721E-03 0.005811 0.146E-04 41678.8604 2171 -229.402540 0.996E-04 0.298386 0.718E-03 0.005811 0.146E-04 41716.7015 2177 -229.402545 0.996E-04 0.298417 0.718E-03 0.005812 0.146E-04 41729.9641 2179 -229.402543 0.995E-04 0.298404 0.717E-03 0.005812 0.145E-04 41738.3060 2183 -229.402544 0.994E-04 0.298399 0.716E-03 0.005812 0.145E-04 41753.8469 2184 -229.402543 0.994E-04 0.298395 0.716E-03 0.005812 0.145E-04 41755.5645 2190 -229.402551 0.992E-04 0.298459 0.715E-03 0.005813 0.145E-04 41783.6751 2195 -229.402549 0.990E-04 0.298451 0.714E-03 0.005813 0.145E-04 41794.1348 2203 -229.402550 0.987E-04 0.298458 0.712E-03 0.005813 0.144E-04 41830.2810 2212 -229.402554 0.985E-04 0.298486 0.710E-03 0.005814 0.144E-04 41857.8407 2214 -229.402555 0.984E-04 0.298496 0.709E-03 0.005814 0.144E-04 41866.7581 2217 -229.402549 0.984E-04 0.298455 0.709E-03 0.005813 0.144E-04 41870.4694 2226 -229.402549 0.981E-04 0.298459 0.707E-03 0.005813 0.143E-04 41927.1066 2234 -229.402555 0.980E-04 0.298492 0.706E-03 0.005814 0.143E-04 41943.0598 2240 -229.402555 0.979E-04 0.298490 0.705E-03 0.005814 0.143E-04 41972.9375 2253 -229.402561 0.978E-04 0.298541 0.705E-03 0.005815 0.143E-04 41986.5867 2257 -229.402561 0.976E-04 0.298537 0.703E-03 0.005815 0.143E-04 42010.8532 2268 -229.402558 0.974E-04 0.298514 0.701E-03 0.005814 0.142E-04 42064.3180 2274 -229.402566 0.974E-04 0.298571 0.702E-03 0.005815 0.142E-04 42065.6670 2278 -229.402561 0.972E-04 0.298527 0.700E-03 0.005815 0.142E-04 42088.2692 2287 -229.402559 0.970E-04 0.298515 0.698E-03 0.005815 0.142E-04 42127.1461 2301 -229.402567 0.968E-04 0.298574 0.697E-03 0.005815 0.142E-04 42171.2113 2308 -229.402557 0.967E-04 0.298510 0.696E-03 0.005814 0.141E-04 42186.5350 2310 -229.402556 0.966E-04 0.298496 0.696E-03 0.005814 0.141E-04 42195.7995 2328 -229.402559 0.963E-04 0.298521 0.693E-03 0.005814 0.141E-04 42272.2900 2335 -229.402554 0.961E-04 0.298485 0.692E-03 0.005814 0.141E-04 42275.6768 2340 -229.402553 0.960E-04 0.298469 0.691E-03 0.005814 0.140E-04 42313.4997 2352 -229.402554 0.960E-04 0.298473 0.691E-03 0.005814 0.140E-04 42344.2068 2366 -229.402547 0.955E-04 0.298422 0.687E-03 0.005813 0.140E-04 42379.9863 2367 -229.402546 0.955E-04 0.298413 0.687E-03 0.005813 0.140E-04 42384.6812 2368 -229.402546 0.955E-04 0.298415 0.687E-03 0.005813 0.140E-04 42388.8273 2374 -229.402549 0.954E-04 0.298433 0.686E-03 0.005813 0.140E-04 42424.4370 2384 -229.402538 0.951E-04 0.298363 0.685E-03 0.005812 0.139E-04 42449.2215 2385 -229.402538 0.951E-04 0.298357 0.684E-03 0.005811 0.139E-04 42454.4656 2396 -229.402538 0.950E-04 0.298358 0.683E-03 0.005811 0.139E-04 42499.2865 2400 -229.402539 0.948E-04 0.298368 0.682E-03 0.005811 0.139E-04 42510.3867 2403 -229.402536 0.947E-04 0.298355 0.682E-03 0.005811 0.139E-04 42537.6893 2425 -229.402522 0.942E-04 0.298241 0.678E-03 0.005809 0.138E-04 42603.6243 2427 -229.402522 0.942E-04 0.298248 0.678E-03 0.005809 0.138E-04 42617.0040 2437 -229.402527 0.941E-04 0.298286 0.677E-03 0.005810 0.138E-04 42629.5288 2440 -229.402529 0.940E-04 0.298299 0.677E-03 0.005810 0.137E-04 42643.1948 2449 -229.402523 0.939E-04 0.298252 0.676E-03 0.005809 0.137E-04 42674.2809 2457 -229.402517 0.937E-04 0.298204 0.675E-03 0.005809 0.137E-04 42717.0725 2460 -229.402521 0.937E-04 0.298236 0.674E-03 0.005809 0.137E-04 42718.5177 2467 -229.402522 0.934E-04 0.298239 0.673E-03 0.005809 0.137E-04 42760.6294 2471 -229.402519 0.933E-04 0.298218 0.672E-03 0.005809 0.136E-04 42769.3922 2481 -229.402520 0.931E-04 0.298225 0.670E-03 0.005809 0.136E-04 42796.8203 2496 -229.402512 0.926E-04 0.298187 0.667E-03 0.005807 0.135E-04 42832.3565 2499 -229.402507 0.925E-04 0.298149 0.666E-03 0.005807 0.135E-04 42838.7859 2500 -229.402507 0.925E-04 0.298147 0.666E-03 0.005807 0.135E-04 42856.0754 2507 -229.402503 0.923E-04 0.298121 0.665E-03 0.005806 0.135E-04 42862.1534 2528 -229.402501 0.918E-04 0.298125 0.662E-03 0.005805 0.134E-04 42939.3210 2533 -229.402497 0.917E-04 0.298103 0.661E-03 0.005805 0.134E-04 42959.1483 2539 -229.402495 0.916E-04 0.298084 0.660E-03 0.005805 0.134E-04 42961.4519 2541 -229.402494 0.915E-04 0.298078 0.660E-03 0.005805 0.134E-04 42966.2089 2552 -229.402499 0.913E-04 0.298117 0.658E-03 0.005805 0.133E-04 43004.6730 2563 -229.402510 0.911E-04 0.298190 0.657E-03 0.005807 0.133E-04 43048.2758 2564 -229.402507 0.911E-04 0.298177 0.656E-03 0.005806 0.133E-04 43051.1078 2565 -229.402511 0.911E-04 0.298197 0.657E-03 0.005807 0.133E-04 43054.0052 2578 -229.402525 0.911E-04 0.298304 0.656E-03 0.005809 0.133E-04 43090.1327 2580 -229.402528 0.910E-04 0.298320 0.656E-03 0.005809 0.133E-04 43093.5358 2591 -229.402531 0.908E-04 0.298347 0.654E-03 0.005810 0.133E-04 43127.4409 2602 -229.402542 0.907E-04 0.298423 0.653E-03 0.005811 0.132E-04 43166.3708 2605 -229.402536 0.906E-04 0.298384 0.653E-03 0.005810 0.132E-04 43168.2949 2611 -229.402529 0.905E-04 0.298329 0.652E-03 0.005809 0.132E-04 43188.6926 2613 -229.402530 0.904E-04 0.298344 0.652E-03 0.005809 0.132E-04 43189.9476 2633 -229.402538 0.900E-04 0.298381 0.649E-03 0.005811 0.132E-04 43245.7691 2637 -229.402537 0.899E-04 0.298377 0.648E-03 0.005811 0.131E-04 43272.2811 2643 -229.402541 0.899E-04 0.298402 0.648E-03 0.005811 0.131E-04 43320.9059 2658 -229.402530 0.896E-04 0.298323 0.646E-03 0.005810 0.131E-04 43334.7343 2671 -229.402524 0.894E-04 0.298284 0.644E-03 0.005809 0.131E-04 43372.8581 2673 -229.402522 0.894E-04 0.298271 0.644E-03 0.005809 0.131E-04 43385.3182 2674 -229.402520 0.894E-04 0.298255 0.644E-03 0.005808 0.131E-04 43404.3613 2675 -229.402522 0.894E-04 0.298271 0.644E-03 0.005809 0.131E-04 43405.6948 2688 -229.402528 0.892E-04 0.298311 0.642E-03 0.005810 0.130E-04 43413.4522 2689 -229.402532 0.892E-04 0.298341 0.643E-03 0.005810 0.130E-04 43432.6818 2701 -229.402528 0.890E-04 0.298322 0.641E-03 0.005809 0.130E-04 43442.1784 2714 -229.402524 0.887E-04 0.298291 0.639E-03 0.005809 0.129E-04 43498.8674 2722 -229.402524 0.885E-04 0.298301 0.638E-03 0.005809 0.129E-04 43520.9495 2758 -229.402539 0.876E-04 0.298378 0.632E-03 0.005811 0.128E-04 43571.8331 2777 -229.402545 0.873E-04 0.298426 0.629E-03 0.005812 0.128E-04 43613.2783 2792 -229.402548 0.870E-04 0.298456 0.628E-03 0.005812 0.127E-04 43626.9568 2816 -229.402546 0.867E-04 0.298433 0.625E-03 0.005812 0.127E-04 43648.7792 2828 -229.402544 0.865E-04 0.298418 0.624E-03 0.005812 0.126E-04 43656.9499 2857 -229.402555 0.862E-04 0.298485 0.621E-03 0.005814 0.126E-04 43683.5088 2860 -229.402557 0.861E-04 0.298497 0.621E-03 0.005814 0.126E-04 43698.1031 2879 -229.402555 0.858E-04 0.298478 0.618E-03 0.005814 0.125E-04 43711.2691 2880 -229.402553 0.858E-04 0.298460 0.618E-03 0.005814 0.125E-04 43722.1048 2881 -229.402552 0.858E-04 0.298457 0.618E-03 0.005814 0.125E-04 43742.8430 2887 -229.402546 0.858E-04 0.298412 0.618E-03 0.005813 0.125E-04 43745.4024 2901 -229.402554 0.856E-04 0.298464 0.617E-03 0.005814 0.125E-04 43746.7000 2910 -229.402552 0.854E-04 0.298448 0.615E-03 0.005814 0.125E-04 43759.4042 2953 -229.402561 0.849E-04 0.298505 0.611E-03 0.005815 0.124E-04 43821.2391 2955 -229.402559 0.848E-04 0.298492 0.611E-03 0.005815 0.124E-04 43836.8285 2965 -229.402556 0.847E-04 0.298475 0.610E-03 0.005814 0.124E-04 43840.4150 3013 -229.402557 0.842E-04 0.298485 0.606E-03 0.005814 0.123E-04 43899.3326 3047 -229.402538 0.837E-04 0.298362 0.603E-03 0.005811 0.122E-04 43934.6421 3049 -229.402538 0.837E-04 0.298367 0.602E-03 0.005811 0.122E-04 43948.7351 3080 -229.402532 0.831E-04 0.298310 0.598E-03 0.005811 0.121E-04 43995.8950 3108 -229.402530 0.827E-04 0.298298 0.596E-03 0.005810 0.121E-04 44030.9889 3127 -229.402525 0.824E-04 0.298271 0.593E-03 0.005809 0.120E-04 44043.8976 3136 -229.402527 0.822E-04 0.298287 0.592E-03 0.005810 0.120E-04 44054.4081 3152 -229.402532 0.820E-04 0.298329 0.591E-03 0.005810 0.120E-04 44075.1210 3217 -229.402507 0.811E-04 0.298135 0.585E-03 0.005807 0.118E-04 44161.5480 3218 -229.402505 0.811E-04 0.298128 0.585E-03 0.005807 0.118E-04 44337.2755 3370 -229.402499 0.789E-04 0.298079 0.568E-03 0.005806 0.115E-04 44338.3680 3477 -229.402493 0.775E-04 0.298002 0.559E-03 0.005805 0.113E-04 44344.9837 3481 -229.402493 0.775E-04 0.298001 0.559E-03 0.005805 0.113E-04 44354.0406 3493 -229.402492 0.773E-04 0.297990 0.558E-03 0.005805 0.113E-04 44356.8224 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 5.805558277194952E-003 ------- .. >>>>> [ RES MEM : 50.057659 GB ] [ VIRT MEM : 67.603882 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82479.859711 s ] [ CPU TIME: 9864772.791244 s ] <<<<< .. * Number of generators 83885955 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 50.057667 GB ] [ VIRT MEM : 67.603882 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82482.861006 s ] [ CPU TIME: 9864775.791676 s ] <<<<< .. * Number of selectors 83885955 * pt2_n_tasks_max 638 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9465713617703617 Summary at N_det = 83886080 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.36170908 # PT2 -0.04078486 0.00007717 # rPT2 -0.04054945 0.00007673 # # E+PT2 -229.40249394 0.00007717 # E+rPT2 -229.40225852 0.00007673 # ============ ============================= N_det = 83886080 N_states = 1 * State 1 < S^2 > = 3.935746564998418E-003 E = -229.361709075827 Variance = 0.298007008948460 +/- 5.568589615975478E-004 PT norm = 7.619421419763414E-002 +/- 7.387361963938967E-005 PT2 = -4.078486075440282E-002 +/- 7.717438621827376E-005 rPT2 = -4.054944856763529E-002 +/- 7.672893193239332E-005 E+PT2 = -229.402493936581 +/- 7.717438621827376E-005 E+rPT2 = -229.402258524394 +/- 7.672893193239332E-005 ----- Energy components ================= State 1 --------- Vnn = 161.108229763207 Ven = -858.143245873517 Vee = 238.445438269686 Vecp = 0.000000000000000E+000 T = 229.227868764797 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0482 -229.41232430 =========== =================== * Number of unique alpha determinants 3532631 * Number of unique beta determinants 3533047